Gaussian 09 GINC-KIMIK2031 CBGUSER 000114713 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 401.66949999999974 0 1 AuxInfo=1/0/N:17,29,27,28,25,26,21,19,11,23,16,15,20,12,13,10,14,22,24,18,1,9,3,4,6,7,8,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1,27.1,28.1/rA:47ClOOOO1O1OO1NCCC3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s10;s12;s4s13;s1s12;s14;s11;s2s5s13;s15s16;s9;s20;s6s9s16;s21;s7s8s20;s23;s23;s25;s26;s27s28;s10;s11;s17;s17;s17;s19;s20;s21;s21;s9;s3;s4;s25;s26;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18753.inp" -scrdir="/scratch/" chk=000114713.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114713 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 35 16 16 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 17 19 20 20 20 21 21 21 23 23 25 25 26 26 27 27 28 28 29 15 11 18 10 40 14 41 18 22 24 47 24 20 22 39 11 12 30 17 31 13 15 14 18 16 19 19 22 32 33 34 35 21 24 36 23 37 38 25 26 27 42 28 43 29 44 29 45 46 1.72 1.4531 1.382 1.4319 0.9861 1.3263 1.0603 1.2033 1.2409 1.3769 0.9966 1.2026 1.4759 1.3893 1.0183 1.5486 1.5175 1.1197 1.5164 1.1164 1.3913 1.4084 1.4284 1.4858 1.4286 1.3913 1.4005 1.4765 1.1011 1.0938 1.1041 1.0946 1.5415 1.5331 1.1361 1.5053 1.1111 1.1135 1.4033 1.4023 1.3969 1.089 1.3982 1.0875 1.3991 1.0899 1.3978 1.0892 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 10 14 24 20 20 22 3 3 3 11 11 12 2 2 2 10 10 17 10 10 13 12 12 14 4 4 13 1 1 12 14 14 19 11 11 11 32 32 33 2 2 5 15 15 16 9 9 9 21 21 24 20 20 20 23 23 37 6 6 9 21 21 25 7 7 8 23 23 27 23 23 28 25 25 29 26 26 29 27 27 28 2 3 4 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 18 40 41 47 22 39 39 11 12 30 12 30 30 10 17 31 17 31 31 13 15 15 14 18 18 13 16 16 12 19 19 19 22 22 32 33 34 33 34 34 5 13 13 16 35 35 21 24 36 24 36 36 23 37 38 37 38 38 9 16 16 25 26 26 8 20 20 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 122.2053 109.9805 113.7123 112.7136 120.3353 116.3716 122.7581 107.5466 109.2135 108.4203 111.6956 108.4074 111.4283 113.5474 103.633 104.8734 112.8633 109.1024 112.5182 120.0168 120.5556 119.4262 119.4649 120.9118 119.5376 116.1438 123.4538 120.3966 119.5836 118.6835 121.7266 118.7081 117.6227 123.6677 110.4786 112.2502 110.9992 108.5537 106.3316 108.0045 115.0412 117.4592 127.4848 120.1943 119.2826 120.5224 112.2721 108.7962 109.0144 108.6936 110.0515 107.9079 111.7618 110.1938 109.2963 110.8311 109.4222 105.1113 119.2831 121.1867 119.5155 120.265 119.9537 119.7808 120.5905 110.5879 128.8045 119.9641 120.3423 119.6919 119.9662 120.3941 119.6391 120.2389 119.8034 119.9575 120.2289 119.8209 119.9501 119.8204 120.0393 120.1401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 18 18 18 11 11 40 40 40 41 41 47 47 22 22 22 39 39 39 20 20 39 39 3 3 3 12 12 12 30 30 30 3 3 11 11 30 30 2 2 2 10 10 10 31 31 31 10 10 15 15 10 10 13 13 12 12 18 18 12 12 14 14 4 4 13 13 1 1 12 12 14 14 22 22 14 14 19 19 9 9 9 24 24 24 36 36 36 9 9 21 21 36 36 20 20 37 37 38 38 21 21 26 26 21 21 25 25 23 23 42 42 23 23 43 43 25 25 44 44 26 26 45 45 2 2 2 2 2 3 3 3 4 4 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 11 11 11 18 18 10 10 10 14 14 24 24 20 20 20 20 20 20 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 10 17 31 5 13 11 12 30 13 16 8 20 21 24 36 21 24 36 6 16 6 16 2 17 31 2 17 31 2 17 31 13 15 13 15 13 15 32 33 34 32 33 34 32 33 34 14 18 14 18 1 19 1 19 4 16 4 16 2 5 2 5 19 22 19 22 16 35 16 35 15 35 15 35 6 9 6 9 23 37 38 23 37 38 23 37 38 7 8 7 8 7 8 25 26 25 26 25 26 27 42 27 42 28 43 28 43 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 46 33.8645 156.6715 -85.1544 177.2971 -3.9985 176.762 -61.8535 59.7373 179.688 -1.1823 -2.0318 179.3446 114.136 -125.5158 -8.0742 -57.7036 62.6445 -179.9138 5.0879 -176.2871 176.3902 -4.9848 78.1645 -39.403 -165.2685 -41.6546 -159.2221 74.9124 -164.8024 77.6302 -48.2354 -95.9051 83.6646 22.928 -157.5023 144.3428 -36.0875 40.7847 162.1017 -76.9172 164.0426 -74.6404 46.3407 -71.9508 49.3663 170.3473 -176.9533 6.4271 3.4722 -173.1475 -2.5162 178.4108 177.056 -2.017 176.3289 -2.8293 -7.0045 173.8374 -17.661 160.8597 165.7218 -15.7575 -178.4575 1.9645 0.6367 -178.9413 -179.2823 1.0212 -0.2013 -179.8978 0.8657 -179.4416 -179.5836 0.1091 -3.6121 177.7898 176.8327 -1.7654 -58.2941 65.4035 -179.5675 -178.7016 -55.0041 60.025 63.3254 -172.9771 -57.948 -44.2173 137.3032 78.3176 -100.1619 -162.3598 19.1607 -64.4871 115.7743 172.1754 -7.5632 56.7133 -123.0253 -179.9982 0.4791 -0.2591 -179.7818 179.8014 0.0823 0.0615 -179.6575 0.2378 -179.5877 179.7636 -0.0619 0.1586 -179.9032 179.8798 -0.182 -0.0179 -179.9103 179.8074 -0.0851 -0.1808 179.7116 179.8811 -0.2266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 282 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 47 47 47 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= 23005 NPrTT= 118032 LenC2= 18428 LenP2D= 55887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.05D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00186 0.00238 0.00447 0.00589 0.00693 0.01104 0.01157 0.01209 0.01242 0.01375 0.01500 0.01523 0.01658 0.01733 0.01852 0.01968 0.01994 0.02044 0.02050 0.02077 0.02089 0.02091 0.02108 0.02111 0.02115 0.02117 0.02126 0.02145 0.02180 0.03831 0.03937 0.04157 0.04294 0.04382 0.04555 0.04821 0.05290 0.05463 0.05582 0.05768 0.05788 0.06182 0.06249 0.07261 0.08097 0.09095 0.10387 0.12723 0.12981 0.15050 0.15718 0.15873 0.15976 0.15998 0.16000 0.16000 0.16000 0.16007 0.16013 0.16041 0.16096 0.16906 0.17244 0.18368 0.18872 0.19982 0.21370 0.21989 0.21996 0.22055 0.22217 0.22700 0.22773 0.23507 0.23944 0.24809 0.24873 0.24912 0.24980 0.25024 0.25109 0.25482 0.26402 0.27043 0.28303 0.29143 0.29967 0.30041 0.30427 0.30628 0.31665 0.31923 0.32029 0.32225 0.32526 0.32827 0.33230 0.33556 0.34073 0.34397 0.34438 0.34823 0.34863 0.34904 0.34921 0.34965 0.35084 0.35200 0.36356 0.37960 0.39954 0.40570 0.41645 0.41658 0.42534 0.43339 0.44580 0.44945 0.45314 0.45479 0.45851 0.45936 0.46142 0.46709 0.47143 0.47925 0.48275 0.49217 0.50345 0.68185 0.80769 0.87951 0.98440 1.02973 RFO step: Lambda=-5.31116900D-08. 1 2 0.00058814 0.00000019 0.00000011 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D117 D118 D119 D120 D121 D122 D123 3.47164 2.81900 2.66035 2.78183 1.87375 2.56652 1.97667 2.35181 2.45073 2.65675 1.88002 2.35351 2.77079 2.59229 1.92744 2.90032 2.87713 2.09604 2.88455 2.09773 2.68473 2.67067 2.71591 2.84384 2.73363 2.64014 2.67439 2.81470 2.08342 2.08887 2.07989 2.06754 2.97533 2.88437 2.08511 2.87246 2.09105 2.09068 2.68056 2.67794 2.66652 2.07332 2.67208 2.07381 2.67385 2.07007 2.67038 2.07054 2.07011 2.09697 1.89434 1.87214 1.91794 2.12551 2.04125 2.11362 1.89447 1.94853 1.91820 1.91706 1.88347 1.90102 1.93531 1.84791 1.87363 1.99153 1.87702 1.93567 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0.00001 0.00006 -0.00003 0.00005 0.00004 -0.00001 -0.00001 -0.00002 -0.00006 0.00009 0.00008 0.00004 -0.00002 -0.00005 0.00004 0.00001 -0.00006 -0.00008 0.00040 0.00043 0.00038 0.00042 0.00046 0.00040 0.00043 0.00047 0.00041 0.00006 0.00006 0.00009 0.00009 -0.00003 0.00001 -0.00005 -0.00002 -0.00002 -0.00011 -0.00002 -0.00012 -0.00021 -0.00028 -0.00020 -0.00028 -0.00001 -0.00004 0.00008 0.00005 0.00002 0.00005 -0.00001 0.00002 -0.00002 -0.00005 0.00001 -0.00002 -0.00011 -0.00002 -0.00013 -0.00005 0.00026 0.00017 0.00016 0.00060 0.00050 0.00049 0.00061 0.00051 0.00051 -0.00002 0.00002 -0.00018 -0.00013 -0.00015 -0.00010 -0.00021 -0.00005 -0.00011 0.00005 -0.00006 0.00011 0.00014 0.00015 -0.00002 -0.00001 -0.00010 -0.00015 0.00007 0.00001 -0.00003 0.00004 -0.00004 0.00003 -0.00006 -0.00004 0.00000 0.00001 0.00005 0.00006 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00019 0.00000 -0.00006 0.00001 0.00000 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0.00024 0.00027 -0.00024 -0.00020 -0.00023 -0.00002 0.00011 0.00004 0.00007 -0.00048 -0.00079 -0.00075 -0.00050 -0.00081 -0.00076 0.00021 0.00011 0.00023 0.00013 0.00012 0.00010 0.00006 0.00005 0.00003 0.00000 0.00016 0.00014 0.00011 -0.00007 -0.00013 0.00001 -0.00005 -0.00010 -0.00016 0.00034 0.00038 0.00033 0.00038 0.00042 0.00037 0.00038 0.00041 0.00036 0.00003 0.00006 0.00008 0.00012 -0.00004 0.00001 -0.00010 -0.00005 0.00006 -0.00007 0.00003 -0.00011 -0.00020 -0.00017 -0.00017 -0.00014 -0.00011 -0.00011 0.00002 0.00003 0.00005 0.00001 0.00000 -0.00003 0.00002 0.00005 0.00001 0.00004 0.00003 0.00013 0.00004 0.00014 0.00013 0.00003 0.00002 0.00047 0.00037 0.00036 0.00049 0.00039 0.00038 0.00012 0.00016 -0.00003 0.00001 -0.00003 0.00001 -0.00082 -0.00069 -0.00070 -0.00057 -0.00067 -0.00053 0.00012 0.00010 -0.00001 -0.00003 -0.00005 -0.00012 0.00008 0.00002 -0.00006 0.00003 -0.00005 0.00004 -0.00008 -0.00006 -0.00001 0.00001 0.00006 0.00007 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00003 3.47165 2.81904 2.66037 2.78181 1.87376 2.56654 1.97664 2.35181 2.45070 2.65695 1.88001 2.35344 2.77080 2.59229 1.92746 2.90034 2.87713 2.09604 2.88452 2.09772 2.68471 2.67067 2.71591 2.84385 2.73369 2.64016 2.67437 2.81477 2.08343 2.08887 2.07989 2.06754 2.97541 2.88433 2.08511 2.87248 2.09103 2.09069 2.68056 2.67794 2.66652 2.07332 2.67209 2.07382 2.67385 2.07007 2.67038 2.07054 2.07011 2.09698 1.89433 1.87218 1.91795 2.12556 2.04114 2.11368 1.89452 1.94857 1.91824 1.91705 1.88342 1.90095 1.93534 1.84791 1.87359 1.99154 1.87698 1.93571 2.08489 2.12368 2.07448 2.09270 2.08579 2.10255 2.08720 2.10978 2.08606 2.08921 2.05874 2.13511 2.08204 2.05877 2.14238 1.91560 1.92748 1.91931 1.89580 1.90624 1.89906 2.06080 2.03665 2.18454 2.09341 2.06461 2.12515 1.96878 1.95123 1.87017 1.88619 1.89491 1.89047 1.96299 1.89479 1.86114 1.92761 1.93788 1.87602 2.09404 2.09623 2.09291 2.10427 2.10610 2.07279 2.14224 1.94833 2.19039 2.10611 2.09033 2.08674 2.10749 2.08670 2.08896 2.09710 2.09193 2.09414 2.09465 2.09338 2.09516 2.08822 2.09722 2.09775 0.74056 2.90942 -1.30509 3.11418 -0.07739 3.04447 -1.12310 0.98831 3.13690 -0.02333 -0.02188 -3.09553 1.88729 -2.26587 -0.19710 -1.33388 0.79614 2.86491 0.01294 -3.13249 -3.04579 0.09195 1.20667 -0.87800 -3.03295 -0.92823 -3.01289 1.11534 -2.99833 1.20019 -0.95476 -1.57919 1.54464 0.52330 -2.63606 2.58256 -0.57680 0.95650 3.04616 -1.14095 3.08985 -1.10368 0.99240 -1.07048 1.01918 3.11526 -3.07992 0.13179 0.07894 -2.99254 -0.03991 3.11907 3.08402 -0.04019 3.05741 -0.06581 -0.15498 3.00499 -0.38354 2.70411 2.82856 -0.36697 -3.11033 0.03410 0.01264 -3.12611 -3.13762 0.01069 -0.01312 3.13519 0.02657 -3.12198 -3.11800 0.01663 -0.03472 3.11072 3.10982 -0.02793 -1.02370 1.11474 3.13134 3.09323 -1.05151 0.96509 1.04632 -3.09843 -1.08183 -0.41834 2.79346 1.75841 -1.31297 -2.47500 0.73680 -1.26996 1.86336 2.89340 -0.25647 0.81404 -2.33583 3.13201 -0.00559 -0.00146 -3.13906 -3.13210 0.01835 0.00137 -3.13137 -0.00043 -3.13738 3.13718 0.00023 0.00062 -3.14107 3.13334 -0.00834 0.00243 -3.13668 3.13937 0.00026 -0.00252 3.13659 3.13917 -0.00491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000011 0.002977 0.000588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.078084e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 17 19 20 20 20 21 21 21 23 23 25 25 26 26 27 27 28 28 29 15 11 18 10 40 14 41 18 22 24 47 24 20 22 39 11 12 30 17 31 13 15 14 18 16 19 19 22 32 33 34 35 21 24 36 23 37 38 25 26 27 42 28 43 29 44 29 45 46 1.8371 1.4917 1.4078 1.4721 0.9915 1.3581 1.046 1.2445 1.2969 1.4059 0.9949 1.2454 1.4662 1.3718 1.02 1.5348 1.5225 1.1092 1.5264 1.1101 1.4207 1.4133 1.4372 1.5049 1.4466 1.3971 1.4152 1.4895 1.1025 1.1054 1.1006 1.0941 1.5745 1.5263 1.1034 1.52 1.1065 1.1063 1.4185 1.4171 1.4111 1.0972 1.414 1.0974 1.4149 1.0954 1.4131 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 10 14 24 20 20 22 3 3 3 11 11 12 2 2 2 10 10 17 10 10 13 12 12 14 4 4 13 1 1 12 14 14 19 11 11 11 32 32 33 2 2 5 15 15 16 9 9 9 21 21 24 20 20 20 23 23 37 6 6 9 21 21 25 7 7 8 23 23 27 23 23 28 25 25 29 26 26 29 27 27 28 2 3 4 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 18 40 41 47 22 39 39 11 12 30 12 30 30 10 17 31 17 31 31 13 15 15 14 18 18 13 16 16 12 19 19 19 22 22 32 33 34 33 34 34 5 13 13 16 35 35 21 24 36 24 36 36 23 37 38 37 38 38 9 16 16 25 26 26 8 20 20 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 120.1473 108.5375 107.2656 109.8899 121.7829 116.9549 121.1017 108.5452 111.6425 109.905 109.8393 107.9151 108.9202 110.8848 105.8776 107.3511 114.1061 107.5452 110.9059 119.4545 121.6797 118.8582 119.9011 119.5077 120.4681 119.5887 120.8782 119.5244 119.702 117.9564 122.3344 119.2925 117.9564 122.7509 109.7543 110.4363 109.969 108.6206 109.219 108.8102 118.0751 116.692 125.1638 119.9415 118.2942 121.7632 112.7978 111.8105 107.1405 108.0795 108.5668 108.3142 112.463 108.5707 106.6326 110.4489 111.033 107.4864 119.9791 120.1036 119.917 120.5631 120.673 118.7622 122.7396 111.6409 125.4925 120.6716 119.7666 119.5615 120.75 119.5596 119.6885 120.1549 119.8589 119.9856 120.0151 119.9414 120.0435 119.646 120.1615 120.1924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 18 18 18 11 11 40 40 40 41 41 47 47 22 22 22 39 39 39 20 20 39 39 3 3 3 12 12 12 30 30 30 3 3 11 11 30 30 2 2 2 10 10 10 31 31 31 10 10 15 15 10 10 13 13 12 12 18 18 12 12 14 14 4 4 13 13 1 1 12 12 14 14 22 22 14 14 19 19 9 9 9 24 24 24 36 36 36 9 9 21 21 36 36 20 20 37 37 38 38 21 21 26 26 21 21 25 25 23 23 42 42 23 23 43 43 25 25 44 44 26 26 45 2 2 2 2 2 3 3 3 4 4 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 11 11 11 18 18 10 10 10 14 14 24 24 20 20 20 20 20 20 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 10 17 31 5 13 11 12 30 13 16 8 20 21 24 36 21 24 36 6 16 6 16 2 17 31 2 17 31 2 17 31 13 15 13 15 13 15 32 33 34 32 33 34 32 33 34 14 18 14 18 1 19 1 19 4 16 4 16 2 5 2 5 19 22 19 22 16 35 16 35 15 35 15 35 6 9 6 9 23 37 38 23 37 38 23 37 38 7 8 7 8 7 8 25 26 25 26 25 26 27 42 27 42 28 43 28 43 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 42.4424 166.7071 -74.7678 178.4153 -4.4498 174.4489 -64.3374 56.6388 179.7323 -1.3429 -1.2559 -177.3648 108.1612 -129.7796 -11.2502 -76.3975 45.6617 164.1911 0.7296 -179.4852 -174.5243 5.2609 69.13 -50.311 -173.7788 -53.1866 -172.6276 63.9046 -171.8012 68.7578 -54.71 -90.4767 88.5088 29.9825 -151.0321 147.9755 -33.0391 54.7837 174.5106 -65.3904 177.0131 -63.2599 56.8391 -61.3556 58.3714 178.4704 -176.4677 7.5471 4.5181 -171.4671 -2.2845 178.7088 176.7068 -2.2998 175.1729 -3.7665 -8.881 172.1796 -21.9636 154.944 162.0744 -21.018 -178.2024 1.9598 0.723 -179.1147 -179.7748 0.6118 -0.7517 179.635 1.5214 -178.879 -178.649 0.9507 -1.9914 178.2236 178.1768 -1.6081 -58.6611 63.8682 179.4114 177.2022 -60.2685 55.2747 59.9214 -177.5492 -62.0061 -23.976 160.0441 100.7515 -75.2283 -141.805 42.2151 -72.716 106.8021 165.8199 -14.662 46.6791 -133.8028 179.4444 -0.3261 -0.0828 -179.8533 -179.4532 1.0581 0.0735 -179.4152 -0.0212 -179.7599 179.7497 0.011 0.0399 -179.9668 179.5279 -0.4788 0.1354 -179.7226 179.8738 0.0157 -0.1445 179.7135 179.8622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.66949999999974 AuxInfo=1/0/N:17,29,27,28,25,26,21,19,11,23,16,15,20,12,13,10,14,22,24,18,1,9,3,4,6,7,8,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1,27.1,28.1/rA:47ClOOOO1O1OO1NCCC3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s10;s12;s4s13;s1s12;s14;s11;s2s5s13;s15s16;s9;s20;s6s9s16;s21;s7s8s20;s23;s23;s25;s26;s27s28;s10;s11;s17;s17;s17;s19;s20;s21;s21;s9;s3;s4;s25;s26;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.357813 0.000000 3.402985 3.074088 0.000000 5.830770 4.097233 5.536583 0.000000 6.301779 2.183024 4.512667 2.632062 0.000000 6.323128 6.444145 7.177214 2.539908 5.143822 0.000000 6.678063 9.686390 9.280320 6.744577 9.142257 4.635229 0.000000 8.417696 10.433447 10.610645 6.913660 9.514897 4.515008 2.242183 0.000000 5.407497 7.398941 7.247317 4.240132 6.617236 2.270766 2.691878 3.519300 0.000000 3.035511 2.511491 1.431872 4.856089 4.092011 6.520755 8.606213 9.841346 6.664052 0.000000 4.522320 1.453107 2.405272 4.936893 3.533330 7.009173 9.616168 10.608399 7.571455 1.548576 0.000000 2.708089 2.862235 2.404821 3.610840 3.618255 5.032381 7.238637 8.387531 5.176974 1.517491 2.537382 0.000000 3.997013 2.451807 3.289737 2.338565 2.414900 4.217968 7.285993 8.085011 4.952665 2.520096 2.844355 1.391308 0.000000 4.506696 3.741085 4.546112 1.326281 2.951610 2.789896 6.214589 6.805054 3.754060 3.831024 4.243804 2.435410 1.428410 0.000000 1.719954 4.269860 3.201988 4.110961 4.802508 4.789791 6.130357 7.532858 4.328192 2.541551 3.826150 1.408419 2.417611 2.786946 0.000000 3.990989 4.927444 5.028132 2.426671 4.360341 2.370142 4.876979 5.722692 2.476161 4.353374 5.135861 2.836327 2.479137 1.428559 2.420131 0.000000 5.460176 2.334491 2.733185 6.287787 4.474645 8.442882 11.041582 12.099129 8.994001 2.553912 1.516434 3.861062 4.236080 5.657997 5.075798 6.561181 0.000000 5.204186 1.381991 3.505203 2.751394 1.203304 5.134816 8.666757 9.281557 6.254317 2.917616 2.482329 2.503486 1.485841 2.518082 3.786578 3.830515 3.632030 0.000000 2.681619 5.119009 4.456464 3.670602 5.104917 3.652454 4.854283 6.191784 2.937910 3.831007 4.948616 2.445460 2.824068 2.433968 1.391302 1.400491 6.295846 4.305987 0.000000 6.842298 8.693295 8.674857 5.171283 7.688081 2.750294 2.393894 2.471355 1.475892 8.114166 8.965550 6.614758 6.271568 4.969303 5.802794 3.838211 10.397895 7.477565 4.412864 0.000000 7.394430 9.538917 9.200673 6.123124 8.490669 3.827632 3.055826 3.350565 2.505795 8.855882 9.825687 7.390921 7.122222 5.885165 6.510790 4.746998 11.181598 8.315358 5.164656 1.541497 0.000000 5.215887 6.212017 6.467569 2.851720 5.279159 1.240910 3.970137 4.449928 1.389266 5.828386 6.548063 4.311312 3.807217 2.485331 3.798801 1.476529 7.986334 4.999186 2.536584 2.485855 3.535379 0.000000 7.339423 9.017613 8.659739 5.689671 7.832152 3.737165 4.389284 4.708631 2.980426 8.498778 9.436200 7.071566 6.706638 5.527115 6.352952 4.593975 10.706339 7.766932 5.119742 2.522462 1.505322 3.552755 0.000000 7.352454 9.623193 9.580236 6.243553 8.789219 3.878932 1.376860 1.202630 2.446792 8.887555 9.752860 7.432588 7.218593 5.977781 6.506585 4.782789 11.218013 8.485435 5.146895 1.533111 2.498309 3.564145 3.851771 0.000000 8.112081 8.943378 8.986865 5.363206 7.469412 3.527869 5.357447 5.186808 3.656105 8.817637 9.566426 7.385837 6.768005 5.523807 6.908636 4.895913 10.825899 7.619402 5.724829 3.126485 2.522778 3.793784 1.403264 4.535496 0.000000 6.875409 8.930633 8.142954 6.108777 7.936350 4.576881 5.017800 5.809097 3.593705 8.188048 9.257526 6.875064 6.701120 5.734357 6.099160 4.796518 10.415462 7.777432 5.031568 3.570744 2.518013 4.130599 1.402297 4.817497 2.427000 0.000000 8.426767 8.776048 8.818567 5.481865 7.200810 4.224811 6.626990 6.564525 4.668480 8.830624 9.515758 7.500344 6.817816 5.721914 7.199021 5.352868 10.655193 7.475994 6.191535 4.415420 3.805206 4.530753 2.424607 5.879365 1.396935 2.797485 0.000000 7.251696 8.767110 7.963393 6.214936 7.686424 5.134102 6.358496 7.066745 4.623066 8.208098 9.210230 7.003691 6.755789 5.928922 6.432816 5.266469 10.243177 7.640507 5.562900 4.741599 3.803099 4.819098 2.424896 6.100850 2.797673 1.398208 2.419962 0.000000 8.027132 8.687211 8.313227 5.915507 7.314323 4.982400 7.058624 7.392572 5.081973 8.532991 9.339274 7.316225 6.812930 5.922577 6.977048 5.528014 10.363768 7.487367 6.119582 5.087137 4.307706 4.996642 2.802389 6.552032 2.424304 2.424215 1.399051 1.397815 0.000000 2.668648 3.434896 2.077804 5.670569 5.119277 7.114917 8.652135 10.028622 6.997220 1.119720 2.178748 2.190453 3.384696 4.565878 2.738137 4.858150 2.941416 3.924162 4.094347 8.468305 9.244103 6.314265 9.031765 9.081195 9.478901 8.706272 9.603053 8.847772 9.298510 0.000000 4.768598 2.047112 3.356252 5.038168 3.920829 7.032944 9.495681 10.409612 7.614549 2.185400 1.116396 2.907190 3.148676 4.398242 4.064945 5.249089 2.200597 2.906900 5.095817 8.986910 9.987366 6.602742 9.746089 9.634739 9.884984 9.693543 9.964738 9.779653 9.913664 2.426961 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10.677814 7.139110 2.019479 3.301789 2.692814 3.731337 4.847493 3.126403 5.098068 3.778819 4.138181 4.352266 8.570169 9.037401 6.511265 8.605381 9.451336 9.255395 7.829625 9.199536 7.761077 8.479224 2.362232 4.129676 4.821773 3.989400 3.406095 4.974201 8.968827 8.883249 10.136868 6.795438 0.000000 6.406648 5.258466 6.483836 1.046008 3.765136 1.532998 5.939596 6.292637 3.563265 5.783113 5.957874 4.417659 3.272990 1.944731 4.604631 2.423327 7.420256 3.911108 3.831113 4.300315 5.219993 2.234791 4.796375 5.476424 4.580568 5.206955 4.806883 5.409384 5.220851 6.498121 5.842310 7.711505 8.109117 7.738505 4.566203 3.817534 5.918818 5.937680 4.317730 6.717126 0.000000 9.159963 9.687133 10.120050 5.656209 8.032439 3.564131 5.561873 4.602260 4.064611 9.715725 10.304716 8.231698 7.470741 6.100586 7.782379 5.524412 11.765267 8.302784 6.515029 3.204762 2.759244 4.191921 2.182011 4.371471 1.097153 3.436991 2.173113 3.919888 3.440203 10.310870 10.291252 12.211360 12.391582 11.915134 6.495091 2.640071 3.810544 2.663921 4.934949 9.992037 4.694328 0.000000 6.528847 8.942045 8.041811 6.252367 8.005989 4.805085 4.993438 5.734397 3.563983 8.005581 9.138606 6.715041 6.660336 5.770733 5.835197 4.734494 10.441865 7.814258 4.787663 3.741276 2.756667 4.179985 2.178740 4.808982 3.436047 1.097414 3.917701 2.177346 3.440659 8.399183 9.383611 11.217547 10.862796 10.376587 4.368440 4.422877 2.402394 3.640002 3.547422 7.524942 5.750141 4.346158 0.000000 9.828842 9.441878 9.955209 5.788919 7.497152 4.616020 7.690558 7.053495 5.655494 9.838636 10.324326 8.503159 7.581735 6.414485 8.355820 6.272522 11.651464 8.056315 7.335541 5.285873 4.726212 5.342251 3.448447 6.661792 2.174902 3.915743 1.095434 3.438323 2.179754 10.630646 10.527816 12.037912 12.432129 11.615261 7.562486 4.783284 5.584502 4.882063 6.484032 9.897585 5.079184 2.497732 5.013131 0.000000 7.435569 8.668338 7.826536 6.367606 7.461007 5.628295 7.294185 7.844220 5.308664 8.148351 9.154128 7.039906 6.778683 6.096800 6.576964 5.586535 10.306394 7.544647 5.853209 5.630755 4.730141 5.331969 3.450911 6.961063 3.918434 2.178640 3.439237 1.095681 2.178927 8.783664 9.636578 11.021132 10.902511 10.023231 5.838014 5.958311 4.743268 5.482272 5.504063 7.392830 6.064581 5.015567 2.504420 4.345989 0.000000 9.074599 8.928785 8.858741 6.145635 7.190015 5.552500 8.392664 8.372009 6.156242 9.097988 9.764570 7.949688 7.247675 6.412370 7.822676 6.302502 10.935342 7.670366 7.054437 6.225874 5.460875 5.832592 3.940886 7.693913 3.442109 3.442415 2.181658 2.180335 1.095454 9.920953 10.211738 11.445191 11.711377 10.680327 7.294783 6.102019 5.940969 5.952565 6.716473 8.679664 5.759161 4.343981 4.346309 2.512817 2.512578 0.000000 7.115376 10.312506 10.015745 7.476589 9.937565 5.512102 0.994861 2.420603 3.632472 9.143968 10.029921 7.832307 7.963479 6.962630 6.690194 5.634249 11.449106 9.387039 5.503209 3.295942 4.110699 4.809531 5.518702 1.979388 6.450127 6.194724 7.767376 7.559312 8.257060 9.035968 9.622904 12.098192 11.525171 11.919814 4.718072 4.042954 3.845317 4.314984 3.285602 9.670823 6.820081 6.320999 5.848612 8.549317 8.210823 9.327661 0.000000 0.2341987 0.0837103 0.0744610 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= 316 316 317 318 318 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 23005 NPrTT= 118032 LenC2= 18316 LenP2D= 55457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.30D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 315 316 316 316 316 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1811.96075487270 -1811.09824646691 0.862508405784 -1812.05526950607 -0.957023039153 -1812.47731931785 -0.422049811781 -1812.50973871351 -0.032419395657 -1812.55359341275 -0.043854699245 -1812.55761576291 -0.004022350156 -1812.55813335495 -0.000517592047 -1812.55828394360 -0.000150588644 -1812.55829244018 -0.000008496581 -1812.55839431219 -0.000101872008 -1812.55840052972 -0.000006217529 -1812.55839604335 0.000004486365 -1812.55840481756 -0.000008774208 -1812.55840516322 -0.000000345661 -1812.55840517255 -0.000000009333 -1812.55840517332 -0.000000000771 -1812.55840517337 -0.000000000044 -1812.55840517343 -0.000000000062 -1812.55840517 19 1.806490944326e+03 -1.010020648182e+04 3.558661518701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 939524096 MDV= 939295307 LenX= 939295307 LenY= 939183310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35101952e+00 5.86016852e-01 3.13573145e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 8 8 8 8 8 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 -0.012191375 0.022393930 0.047055840 -0.006617977 0.006699924 -0.002224119 -0.001201191 0.026429285 -0.006453148 0.029038121 -0.025343873 -0.034642318 0.026743665 -0.006965194 -0.066019881 0.011541163 -0.028746676 -0.059551248 -0.011808279 0.016747015 0.024052184 0.034162119 -0.060817978 -0.017515624 0.002072718 0.001697896 -0.010011019 -0.006538946 -0.013265389 0.002889189 -0.004643106 -0.006553509 0.012101455 -0.010810868 -0.002341524 0.012378436 0.005790925 -0.003642408 -0.005130172 -0.004422719 0.006178455 0.009072402 0.011043100 -0.016000178 -0.029348944 0.001103262 -0.000631074 -0.002416740 -0.009323866 0.008672373 -0.002139751 -0.013274578 0.002008842 0.040226343 0.004655141 0.001186657 0.004917968 -0.002922057 -0.016468019 -0.005669143 0.013765280 0.002847046 0.005521872 -0.000995971 0.020689400 0.053943492 0.002879449 -0.004242559 0.007730580 -0.023085796 0.040786210 -0.001458295 0.000496818 -0.003623681 -0.002380759 -0.000691486 0.001530411 0.002281779 0.000702324 -0.003496591 -0.010955857 -0.002642041 0.011011449 0.003148882 -0.002077359 0.007638197 -0.006954811 0.003153552 -0.005189893 -0.006143065 -0.000922386 0.005702705 0.004529026 -0.000051404 -0.004982482 0.000355235 -0.004051716 -0.001013077 0.006389804 0.002425504 -0.002610492 0.001610527 -0.001809750 0.000748619 0.001156739 -0.004355864 0.009723243 0.018363636 -0.003048721 -0.001140568 -0.002314517 -0.004164361 -0.002624264 0.000249972 -0.001701059 -0.000776722 0.001137992 0.002036112 0.002112191 0.002619336 -0.019229339 0.012518917 0.015204893 0.001287022 -0.004665406 -0.001232879 0.000342502 0.000328364 0.006337460 0.000124133 -0.000679302 -0.003836716 -0.001053221 0.004382734 0.001138061 -0.000907142 0.003336716 -0.003066546 0.001179668 0.000450277 -0.004947546 0.066019881 0.015687811 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1812.59085991246 -1812.59087641014 -0.000016497679 -1812.59087588311 0.000000527034 -1812.59087652685 -0.000000643743 -1812.59087655795 -0.000000031102 -1812.59087656486 -0.000000006911 -1812.59087656538 -0.000000000518 -1812.59087656530 0.000000000080 -1812.59087656540 -0.000000000106 -1812.59087657 9 1.805056363032e+03 -1.002803345111e+04 3.523351499606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357320 IEndB= 357320 NGot= 939524096 MDV= 939295307 LenX= 939295307 LenY= 939183310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22401 0.97486 1.00972 1.08850 0.93066 1.80168 1.80007 1.78566 0.22734 0.22795 0.22875 0.90995 0.88433 0.70453 0.93255 0.93295 0.64595 1.13243 0.85922 0.95376 0.90188 1.06512 1.26376 1.07982 0.24258 0.45131 0.27939 1.13238 0.85941 0.94708 0.92842 1.26331 0.96468 1.20088 0.47708 0.25249 0.39756 1.13231 0.85937 0.95191 0.89919 1.16736 1.18522 1.10105 0.31211 0.42278 0.30956 1.13257 0.85909 0.98190 0.86235 1.28211 1.00898 1.07277 0.41790 0.35440 0.21403 1.13245 0.85927 0.95742 0.90158 1.25982 1.09141 1.04455 0.46321 0.40910 0.24958 1.13235 0.85941 0.95194 0.88418 1.22265 1.20466 1.02174 0.46060 0.45302 0.24948 1.13256 0.85911 0.98059 0.85171 1.04278 1.05490 1.27275 0.29315 0.28221 0.43464 1.15910 0.83113 0.81939 0.73650 0.97440 1.14773 1.00413 0.16184 0.42480 0.15584 1.17438 0.81395 0.73126 0.66706 0.88864 0.72310 0.95836 0.06458 0.00106 0.26035 1.17447 0.81401 0.74764 0.55575 0.88987 0.94732 0.70376 0.01578 0.16539 0.02379 1.17438 0.81374 0.75581 0.37175 0.90236 0.78624 0.89955 -0.11299 0.15134 -0.40056 1.17427 0.81381 0.74351 0.51905 0.89106 0.83744 0.89629 0.03817 0.17491 -0.02602 1.17444 0.81371 0.76993 0.39577 0.91641 0.78920 0.81835 0.12208 0.15065 0.07724 1.17441 0.81381 0.72839 0.78929 0.92848 0.85676 0.76995 0.20845 0.24018 -0.03329 1.17422 0.81392 0.74042 0.48797 0.88021 0.85583 0.90629 -0.01201 0.20339 -0.25618 1.17420 0.81431 0.72595 0.69885 0.85597 0.94281 0.92866 0.14239 0.22853 0.19923 1.17455 0.81388 0.79698 0.23524 0.81040 0.75676 0.89546 0.11251 0.16490 0.07912 1.17434 0.81392 0.74954 0.54667 0.90580 0.79197 0.92724 0.13233 0.19576 0.09774 1.17432 0.81403 0.73388 0.60524 0.78561 0.87440 0.95204 -0.00841 0.06162 0.16425 1.17428 0.81409 0.72235 0.72509 0.88309 0.87405 0.91260 0.17424 0.13970 0.18412 1.17450 0.81392 0.78805 0.22069 0.89003 0.77224 0.83216 0.05466 0.14333 0.03778 1.17439 0.81397 0.75527 0.38826 0.78848 0.89280 0.90205 0.15466 -0.16754 -0.23586 1.17469 0.81382 0.81057 0.24989 0.77661 0.82541 0.81711 0.12181 0.14018 0.10286 1.17439 0.81403 0.75243 0.55396 0.77865 0.92133 0.91254 0.24056 0.19321 0.02202 1.17440 0.81404 0.75259 0.55093 0.77729 0.90035 0.93141 0.24343 0.07126 0.20970 1.17442 0.81414 0.75648 0.52651 0.76618 0.89806 0.93897 0.21733 -0.00795 0.14377 1.17442 0.81415 0.75580 0.52338 0.77097 0.92003 0.91214 0.23499 0.15490 -0.03274 1.17443 0.81417 0.75619 0.53817 0.76709 0.90905 0.92448 0.21674 0.07275 0.06025 0.51059 0.24941 0.51436 0.25228 0.50802 0.25117 0.50848 0.29178 0.50495 0.22719 0.51451 0.25982 0.50207 0.17994 0.51295 0.26769 0.50850 0.23962 0.49047 0.16718 0.48516 0.16041 0.43471 0.16795 0.51557 0.25571 0.51687 0.25603 0.51546 0.25372 0.51577 0.25631 0.51521 0.25138 0.46845 0.13567 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O O O O O O 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 -0.053308 -0.229275 -0.423280 -0.340864 -0.186093 -0.368397 -0.440037 -0.204409 -0.414870 -0.282763 -0.037783 0.658386 -0.062497 -0.027782 -0.476423 0.205943 -0.710891 0.160192 -0.335316 -0.156980 -0.603604 0.272638 0.533521 0.167055 -0.363133 -0.425399 -0.227917 -0.228037 -0.233311 0.239997 0.233362 0.240804 0.199739 0.267861 0.225668 0.317992 0.219361 0.251882 0.342345 0.354438 0.397340 0.228724 0.227092 0.230826 0.227918 0.233408 0.395879 0.00000 1.12870089e+00 -1.32446246e-02 3.39050205e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8689 -0.0337 8.6178 9.0828 -175.7105 -175.1154 -175.0499 10.6058 -16.0376 -1.8844 -0.4186 0.1765 0.2420 10.6058 -16.0376 -1.8844 -83.0728 -36.5352 -32.3321 -12.1024 -34.6605 33.9538 120.5731 -54.7952 -23.0822 -26.4841 -13381.2094 -2501.7638 -3187.1489 1132.6854 -370.0921 1074.6922 330.5428 -61.5696 161.9152 -2951.2723 -2754.4082 -821.7880 243.6027 -63.6458 233.1530 0 -1812.5908766 5.892E-9 1.725E-5 -0.3112127,0.1312557,0.179957,7.8851344,-11.9235888,-1.4009726 C01 [X(C20H18Cl1N1O7)] 1.1287009 -0.0132446 3.390502 @ -0.000001610 -0.000000676 -0.000001182 -0.000002928 -0.000017486 -0.000019674 0.000003318 -0.000012216 -0.000001878 -0.000005933 0.000002648 -0.000012262 0.000000678 0.000001623 -0.000009899 0.000005263 -0.000010402 0.000014864 -0.000056243 0.000027869 0.000059152 -0.000040050 0.000036621 0.000012034 -0.000014554 -0.000017497 0.000017281 -0.000003790 0.000017871 -0.000008658 -0.000005623 0.000006021 0.000025410 0.000002102 -0.000016934 -0.000027725 0.000005358 -0.000000272 0.000024246 -0.000013636 -0.000012789 -0.000016270 -0.000011144 0.000007410 0.000010834 -0.000007519 0.000011121 0.000027774 -0.000001779 -0.000004281 -0.000012339 0.000006216 0.000012489 0.000004669 0.000006124 -0.000008613 -0.000021510 -0.000028268 0.000014396 -0.000001656 0.000017514 -0.000002114 0.000008519 0.000030117 0.000009534 -0.000016019 0.000000327 0.000005037 -0.000010954 0.000100123 -0.000043196 -0.000084554 0.000001559 0.000007498 0.000004729 0.000008903 0.000000558 0.000003959 0.000008540 0.000005095 0.000004273 -0.000003644 0.000004403 -0.000000067 -0.000000459 0.000001047 0.000003569 -0.000004770 -0.000011278 0.000003291 0.000005939 -0.000006459 -0.000008238 0.000000736 -0.000006695 0.000001642 0.000001357 0.000002516 -0.000000489 -0.000001372 -0.000005600 0.000000476 0.000001597 -0.000002943 0.000000989 0.000012781 -0.000015156 -0.000000633 -0.000009129 0.000001734 -0.000003146 0.000005201 0.000003925 -0.000000357 0.000002069 -0.000005189 0.000010776 -0.000000473 0.000001661 0.000006569 -0.000005263 0.000006281 0.000003294 -0.000001952 0.000005821 -0.000000607 -0.000003718 -0.000000082 0.000002535 -0.000000905 0.000002401 0.000002469 -0.000001593 0.000001338 0.000002053 -0.000001727 0.000003248 0.000002015 0.000002262 -0.000000286 0.000000694 401.66949999999974 AuxInfo=1/0/N:17,29,27,28,25,26,21,19,11,23,16,15,20,12,13,10,14,22,24,18,1,9,3,4,6,7,8,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1,27.1,28.1/rA:47ClOOOO1O1OO1NCCC3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s10;s12;s4s13;s1s12;s14;s11;s2s5s13;s15s16;s9;s20;s6s9s16;s21;s7s8s20;s23;s23;s25;s26;s27s28;s10;s11;s17;s17;s17;s19;s20;s21;s21;s9;s3;s4;s25;s26;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000114713 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H18ClNO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 401.66949999999974 0 1 AuxInfo=1/0/N:17,29,27,28,25,26,21,19,11,23,16,15,20,12,13,10,14,22,24,18,1,9,3,4,6,7,8,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1,27.1,28.1/rA:47ClOOOO1O1OO1NCCC3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s10;s12;s4s13;s1s12;s14;s11;s2s5s13;s15s16;s9;s20;s6s9s16;s21;s7s8s20;s23;s23;s25;s26;s27s28;s10;s11;s17;s17;s17;s19;s20;s21;s21;s9;s3;s4;s25;s26;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14878.inp" -scrdir="/scratch/" chk=000114713-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114713 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 35 16 16 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000055 0.109560 0.025187 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.000547e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2887.0347068281 334 780 334 109 109 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.66949999999974 AuxInfo=1/0/N:17,29,27,28,25,26,21,19,11,23,16,15,20,12,13,10,14,22,24,18,1,9,3,4,6,7,8,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1,27.1,28.1/rA:47ClOOOO1O1OO1NCCC3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s10;s12;s4s13;s1s12;s14;s11;s2s5s13;s15s16;s9;s20;s6s9s16;s21;s7s8s20;s23;s23;s25;s26;s27s28;s10;s11;s17;s17;s17;s19;s20;s21;s21;s9;s3;s4;s25;s26;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.463712 0.000000 3.625538 2.988226 0.000000 6.015384 4.228510 5.651459 0.000000 6.437656 2.275928 4.422947 2.765322 0.000000 6.486142 6.520053 7.296569 2.492932 5.206478 0.000000 6.499428 9.516163 9.230774 6.598387 9.056137 4.621958 0.000000 8.584431 10.768671 10.916628 7.185535 9.891162 4.813636 2.328411 0.000000 5.486970 7.440477 7.370444 4.217676 6.658884 2.311177 2.648757 3.644694 0.000000 3.138015 2.492641 1.472080 4.955143 4.113811 6.587569 8.409349 10.091203 6.690852 0.000000 4.565710 1.491750 2.441259 5.005933 3.636497 7.013007 9.309018 10.814016 7.525880 1.534784 0.000000 2.818721 2.876606 2.477553 3.706811 3.657522 5.098963 7.046090 8.630895 5.195740 1.522509 2.501936 0.000000 4.136970 2.479900 3.327257 2.416134 2.443519 4.259525 7.120362 8.368504 4.966686 2.542374 2.835348 1.420696 0.000000 4.657786 3.780914 4.616320 1.358145 2.986872 2.822702 6.080682 7.094877 3.770433 3.864557 4.226543 2.473789 1.437197 0.000000 1.837115 4.288866 3.334045 4.178387 4.833594 4.850629 5.928072 7.713713 4.335357 2.564246 3.785280 1.413260 2.440039 2.820958 0.000000 4.111772 4.966509 5.130142 2.440026 4.399301 2.416215 4.731964 5.952946 2.477582 4.381790 5.101310 2.859587 2.491420 1.446577 2.434848 0.000000 5.507440 2.408581 2.881588 6.437497 4.669098 8.519590 10.750955 12.317747 9.014824 2.568904 1.526439 3.886585 4.303945 5.718074 5.086571 6.597340 0.000000 5.334812 1.407795 3.440275 2.879609 1.244525 5.206899 8.540594 9.631611 6.300350 2.915790 2.513290 2.527682 1.504894 2.554134 3.813403 3.871455 3.736578 0.000000 2.780894 5.152777 4.584902 3.714992 5.143218 3.713107 4.671482 6.360322 2.939452 3.859085 4.909597 2.461978 2.847335 2.469564 1.397104 1.415227 6.315255 4.345940 0.000000 6.897296 8.749341 8.804664 5.156012 7.758212 2.794826 2.426730 2.467422 1.466240 8.139376 8.919960 6.634392 6.294772 4.995887 5.801420 3.843495 10.422578 7.542907 4.405157 0.000000 7.538332 9.602172 9.377396 6.061028 8.492684 3.786870 3.331071 3.160925 2.533355 8.929796 9.832149 7.450639 7.150730 5.899887 6.574239 4.766308 11.295729 8.360321 5.215328 1.574478 0.000000 5.325586 6.275927 6.584779 2.846132 5.345249 1.296868 3.867685 4.662445 1.371779 5.870172 6.527520 4.348259 3.837347 2.516208 3.818876 1.489474 8.037200 5.066219 2.549930 2.480002 3.514986 0.000000 7.619260 9.105891 8.914115 5.581152 7.784592 3.607523 4.654044 4.554924 3.040091 8.645991 9.513024 7.196975 6.757689 5.539814 6.507496 4.642635 10.935329 7.809033 5.252048 2.572621 1.520041 3.530956 0.000000 7.371218 9.713872 9.715976 6.298939 8.929853 4.010312 1.405893 1.245423 2.478423 8.926091 9.717705 7.470003 7.282629 6.057011 6.509618 4.829596 11.211455 8.600322 5.150937 1.526345 2.510042 3.616239 3.880913 0.000000 8.562747 9.245942 9.440697 5.439586 7.637404 3.543887 5.608704 5.066025 3.840787 9.164112 9.849554 7.712707 7.026589 5.737701 7.243622 5.135015 11.274241 7.876740 6.028424 3.261143 2.552530 3.954987 1.418492 4.603289 0.000000 7.076122 8.807491 8.235823 5.788053 7.614968 4.283590 5.299233 5.678378 3.547223 8.176708 9.173838 6.831452 6.546302 5.536203 6.124486 4.664932 10.510249 7.584012 5.032184 3.566423 2.552732 3.942758 1.417105 4.841910 2.440241 0.000000 8.973582 9.102276 9.342633 5.518072 7.323952 4.173713 6.884992 6.465585 4.847168 9.239165 9.862132 7.878526 7.094322 5.928633 7.597304 5.600398 11.208319 7.731492 6.540556 4.540976 3.852033 4.673693 2.458717 5.955574 1.411061 2.820319 0.000000 7.566838 8.655981 8.121159 5.863418 7.300505 4.820686 6.637921 6.959612 4.620417 8.259590 9.186638 7.017490 6.618902 5.734674 6.538392 5.173800 10.438397 7.432823 5.635736 4.768324 3.855313 4.665601 2.461025 6.145246 2.822761 1.414004 2.444776 0.000000 8.515106 8.806036 8.699083 5.731279 7.148396 4.773316 7.332931 7.298251 5.179927 8.801757 9.535981 7.546483 6.895182 5.927617 7.271149 5.619764 10.794616 7.507318 6.364609 5.169078 4.365443 4.993332 2.845439 6.619678 2.449296 2.448532 1.414938 1.413103 0.000000 2.682450 3.430094 2.123462 5.746427 5.157798 7.152397 8.386384 10.226588 6.976240 1.109175 2.152472 2.154866 3.390061 4.575205 2.705352 4.847553 2.869966 3.931315 4.072102 8.435895 9.273521 6.313184 9.144960 9.060433 9.779332 8.685905 9.972213 8.901414 9.551993 0.000000 4.698722 2.108379 3.386669 4.946518 4.002558 6.849700 8.966119 10.441413 7.367442 2.148259 1.110069 2.744347 3.003301 4.213341 3.873787 5.028925 2.184386 2.885640 4.880366 8.726920 9.783595 6.386625 9.607537 9.397563 9.938610 9.414022 10.078445 9.561405 9.893939 2.414593 0.000000 6.501508 2.596426 3.884238 6.700172 4.743337 8.920161 11.405923 12.853280 9.633261 3.510394 2.164052 4.659185 4.816443 6.172502 5.932245 7.191097 1.102500 3.993023 7.071939 10.997801 11.931681 8.572049 11.551440 11.793984 11.781732 11.206335 11.681320 11.099897 11.341073 3.857393 2.527497 0.000000 5.365265 3.387517 3.263532 7.173240 5.657486 9.096997 10.891704 12.589992 9.373138 2.859628 2.174898 4.276503 4.950649 6.335478 5.277462 7.046032 1.105383 4.631892 6.578691 10.804096 11.710256 8.503882 11.461357 11.476379 11.903162 11.026287 11.928153 11.052128 11.510407 2.719795 2.520100 1.793217 0.000000 5.691263 2.689008 2.514904 6.748330 4.760685 8.843579 11.176139 12.755311 9.319181 2.800714 2.165392 4.157881 4.587890 6.022148 5.343521 6.900569 1.100632 3.944673 6.593896 10.733547 11.475365 8.350436 10.999569 11.614900 11.341325 10.451250 11.165370 10.258407 10.626956 3.240113 3.094012 1.796046 1.793829 0.000000 2.854178 6.210361 5.362727 4.628757 6.219584 4.100724 3.923382 5.831629 2.659505 4.708432 5.862510 3.433977 3.940290 3.476774 2.144299 2.197746 7.214391 5.437160 1.094094 4.045302 4.764249 2.815540 5.027877 4.597162 6.007351 4.803313 6.677104 5.618650 6.507888 4.746380 5.803416 8.020047 7.374708 7.481518 0.000000 7.523130 8.683617 9.093983 4.784124 7.487971 2.296182 3.267427 2.700393 2.078688 8.385917 9.000887 6.865698 6.307089 4.914297 6.227918 4.009350 10.520746 7.415933 4.866484 1.103394 2.191527 2.525797 2.806691 2.146073 2.982744 3.994281 4.228817 4.997979 5.096092 8.773915 8.773046 10.999645 10.979642 10.860811 4.724419 0.000000 7.195223 9.879060 9.328396 6.661785 8.968645 4.541445 3.123829 3.481706 2.811318 8.935028 9.972071 7.513288 7.418535 6.290481 6.484899 5.026983 11.396343 8.715520 5.175506 2.193877 1.106533 3.984433 2.170302 2.731059 3.453745 2.651411 4.620983 4.058625 4.865507 9.182478 9.953086 12.111926 11.731615 11.547357 4.531550 3.094637 0.000000 8.593057 10.569905 10.460226 6.854677 9.369627 4.460968 3.721126 2.848010 3.444484 9.980801 10.835394 8.488290 8.128905 6.825420 7.628907 5.742073 12.315006 9.300937 6.253924 2.167985 1.106341 4.396461 2.177532 2.658785 2.790816 3.356193 4.152807 4.555651 4.876606 10.321682 10.743564 12.917661 12.737415 12.519725 5.792564 2.491106 1.784405 0.000000 4.823242 7.548050 7.129963 4.815169 7.046387 3.234718 2.328634 3.939171 1.019959 6.463349 7.445347 5.039893 5.095833 4.105369 3.961209 2.676106 8.889546 6.529372 2.605291 2.132127 2.959291 2.089879 3.596850 2.694851 4.617814 3.833006 5.597256 4.971260 5.750195 6.611708 7.296085 9.591642 9.143254 9.187229 1.980312 2.976983 2.845299 3.905455 0.000000 3.072805 3.893240 0.991547 5.990493 5.100805 7.347590 8.895431 10.677815 7.139110 2.019479 3.301790 2.692814 3.731337 4.847493 3.126404 5.098068 3.778819 4.138181 4.352267 8.570169 9.037402 6.511266 8.605382 9.451336 9.255395 7.829625 9.199537 7.761077 8.479224 2.362231 4.129677 4.821773 3.989399 3.406095 4.974201 8.968827 8.883249 10.136869 6.795438 0.000000 6.406648 5.258466 6.483836 1.046008 3.765136 1.532998 5.939595 6.292636 3.563264 5.783113 5.957875 4.417659 3.272990 1.944732 4.604630 2.423327 7.420257 3.911109 3.831114 4.300314 5.219993 2.234791 4.796375 5.476423 4.580567 5.206954 4.806883 5.409384 5.220851 6.498121 5.842311 7.711505 8.109117 7.738505 4.566203 3.817533 5.918817 5.937680 4.317729 6.717127 0.000000 9.159964 9.687133 10.120051 5.656209 8.032439 3.564132 5.561873 4.602260 4.064612 9.715725 10.304716 8.231699 7.470741 6.100587 7.782379 5.524413 11.765268 8.302785 6.515029 3.204762 2.759245 4.191922 2.182011 4.371471 1.097153 3.436991 2.173113 3.919889 3.440203 10.310870 10.291253 12.211360 12.391582 11.915135 6.495091 2.640071 3.810544 2.663922 4.934950 9.992038 4.694327 0.000000 6.528847 8.942045 8.041811 6.252367 8.005989 4.805085 4.993438 5.734397 3.563983 8.005581 9.138606 6.715042 6.660335 5.770733 5.835197 4.734494 10.441864 7.814258 4.787663 3.741275 2.756667 4.179986 2.178740 4.808982 3.436048 1.097415 3.917702 2.177347 3.440659 8.399183 9.383611 11.217547 10.862795 10.376587 4.368439 4.422877 2.402394 3.640002 3.547422 7.524942 5.750141 4.346159 0.000000 9.828842 9.441877 9.955208 5.788918 7.497151 4.616020 7.690558 7.053495 5.655494 9.838636 10.324326 8.503160 7.581734 6.414485 8.355819 6.272522 11.651464 8.056314 7.335541 5.285872 4.726213 5.342251 3.448447 6.661791 2.174901 3.915743 1.095434 3.438323 2.179754 10.630646 10.527816 12.037912 12.432129 11.615261 7.562486 4.783283 5.584502 4.882063 6.484032 9.897586 5.079184 2.497732 5.013132 0.000000 7.435569 8.668338 7.826536 6.367606 7.461007 5.628296 7.294185 7.844219 5.308664 8.148351 9.154128 7.039907 6.778683 6.096801 6.576963 5.586536 10.306394 7.544647 5.853209 5.630755 4.730141 5.331970 3.450911 6.961063 3.918434 2.178640 3.439238 1.095680 2.178927 8.783665 9.636578 11.021132 10.902511 10.023232 5.838014 5.958311 4.743268 5.482272 5.504064 7.392831 6.064582 5.015568 2.504420 4.345989 0.000000 9.074599 8.928785 8.858741 6.145635 7.190015 5.552500 8.392665 8.372009 6.156242 9.097988 9.764570 7.949689 7.247675 6.412371 7.822675 6.302502 10.935342 7.670366 7.054438 6.225874 5.460875 5.832593 3.940886 7.693913 3.442108 3.442415 2.181657 2.180335 1.095454 9.920953 10.211738 11.445191 11.711377 10.680328 7.294783 6.102018 5.940969 5.952565 6.716473 8.679665 5.759161 4.343981 4.346309 2.512817 2.512578 0.000000 7.115376 10.312506 10.015745 7.476589 9.937565 5.512102 0.994861 2.420604 3.632472 9.143967 10.029920 7.832307 7.963479 6.962631 6.690194 5.634249 11.449106 9.387040 5.503209 3.295943 4.110699 4.809531 5.518702 1.979389 6.450128 6.194724 7.767377 7.559312 8.257059 9.035968 9.622905 12.098192 11.525170 11.919814 4.718072 4.042954 3.845317 4.314984 3.285602 9.670824 6.820081 6.320999 5.848612 8.549317 8.210822 9.327661 0.000000 C20H18ClNO7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.66949999999974 AuxInfo=1/0/N:17,29,27,28,25,26,21,19,11,23,16,15,20,12,13,10,14,22,24,18,1,9,3,4,6,7,8,5,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,25.1,27.1,28.1/rA:47ClOOOO1O1OO1NCCC3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s2s10;s10;s12;s4s13;s1s12;s14;s11;s2s5s13;s15s16;s9;s20;s6s9s16;s21;s7s8s20;s23;s23;s25;s26;s27s28;s10;s11;s17;s17;s17;s19;s20;s21;s21;s9;s3;s4;s25;s26;s27;s28;s29;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2341987 0.0837103 0.0744610 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= 23005 NPrTT= 118032 LenC2= 18316 LenP2D= 55457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.30D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 316 316 316 316 316 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1812.00064426493 -1810.91957989758 1.081064367346 -1811.91235719929 -0.992777301710 -1811.56158094847 0.350776250820 -1812.56979529213 -1.008214343655 -1812.55954954772 0.010245744405 -1812.57400142547 -0.014451877752 -1812.59048680779 -0.016485382321 -1812.59087755166 -0.000390743862 -1812.59090829434 -0.000030742682 -1812.59091672704 -0.000008432698 -1812.59084532533 0.000071401705 -1812.59084378328 0.000001542055 -1812.59084238269 0.000001400589 -1812.59085713931 -0.000014756619 -1812.59085792410 -0.000000784797 -1812.59085795423 -0.000000030129 -1812.59085795632 -0.000000002087 -1812.59085795632 -0.000000000005 -1812.59085795639 -0.000000000067 -1812.59085795646 -0.000000000065 -1812.59085796 21 1.805056439061e+03 -1.002803377241e+04 3.523351768564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357868 IEndB= 357868 NGot= 402653184 MDV= 402423847 LenX= 402423847 LenY= 402311850 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652376 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 5.96D+02 1.51D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 2.36D+02 2.03D+00. 141 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 1.33D+00 1.27D-01. 141 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 1.34D-03 4.44D-03. 116 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 3.49D-07 2.76D-05. 20 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 3.24D-11 4.85D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 8.61D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 703 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.351 -14.290 263.609 -33.495 -30.114 203.040 516.577 -25.664 549.352 -103.343 -134.179 421.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10673.700S Wed Oct 4 05:43:10 2017 -100.73316 -18.84630 -18.80014 -18.79405 -18.78770 -18.78061 -18.77834 -18.74794 -14.06575 -10.07047 -10.04568 -10.02658 -10.00767 -9.99309 -9.98982 -9.98377 -9.97473 -9.96312 -9.96077 -9.95957 -9.95270 -9.93558 -9.92851 -9.91644 -9.91499 -9.91385 -9.91354 -9.91327 -9.89045 -9.21207 -7.03768 -7.02409 -7.02396 -1.05041 -1.00236 -0.99563 -0.97235 -0.97108 -0.95096 -0.92448 -0.88905 -0.84187 -0.79215 -0.78829 -0.76178 -0.74252 -0.72488 -0.69908 -0.69257 -0.68297 -0.65634 -0.63237 -0.61528 -0.60323 -0.58687 -0.57856 -0.56317 -0.55507 -0.54184 -0.52572 -0.51507 -0.50513 -0.49944 -0.48002 -0.47155 -0.46328 -0.45702 -0.44677 -0.44473 -0.43882 -0.42848 -0.41947 -0.41797 -0.41325 -0.41156 -0.40463 -0.39477 -0.39134 -0.38598 -0.38276 -0.38031 -0.37963 -0.37062 -0.36506 -0.36083 -0.35362 -0.34844 -0.34630 -0.34238 -0.32738 -0.32245 -0.32028 -0.31828 -0.31275 -0.30975 -0.30605 -0.30120 -0.29421 -0.28198 -0.27729 -0.26726 -0.25179 -0.24964 -0.24575 -0.23814 -0.23416 -0.22847 -0.21959 -0.21226 -0.11698 -0.08670 -0.07955 -0.04936 -0.04657 -0.04611 -0.03989 0.00106 0.00317 0.03118 0.03447 0.06200 0.07190 0.07708 0.08056 0.08323 0.08964 0.09255 0.09583 0.10063 0.10362 0.10718 0.12013 0.12467 0.13036 0.13274 0.13985 0.14270 0.14638 0.14993 0.15482 0.16099 0.16596 0.17285 0.17442 0.18247 0.18732 0.19101 0.19346 0.19624 0.20188 0.20516 0.21359 0.21859 0.22017 0.23140 0.23423 0.24450 0.24716 0.25194 0.25551 0.25950 0.26431 0.26979 0.27727 0.28108 0.28303 0.28544 0.29130 0.29903 0.30293 0.30765 0.31223 0.31597 0.31997 0.32352 0.32972 0.33529 0.34180 0.34338 0.35224 0.35585 0.35796 0.36522 0.36701 0.37543 0.37678 0.38026 0.38200 0.39143 0.39404 0.40194 0.40514 0.40744 0.41524 0.41770 0.42108 0.42741 0.42847 0.43698 0.44333 0.44401 0.45558 0.46249 0.47503 0.47966 0.48578 0.49036 0.49826 0.50496 0.51165 0.53235 0.53556 0.53779 0.55166 0.55228 0.55942 0.56458 0.56936 0.58039 0.58981 0.59705 0.61417 0.62010 0.63806 0.64365 0.65166 0.65775 0.66660 0.67494 0.67714 0.68673 0.69439 0.70714 0.71505 0.71838 0.74050 0.74725 0.75409 0.75656 0.77006 0.78082 0.78518 0.80454 0.80676 0.81210 0.82706 0.83865 0.84193 0.85636 0.86357 0.86554 0.88909 0.89435 0.90470 0.90817 0.91459 0.92343 0.92643 0.93786 0.95972 0.96669 0.97715 0.98623 0.99931 1.01053 1.01813 1.02652 1.03200 1.04656 1.06683 1.06940 1.08982 1.10625 1.11802 1.12197 1.12449 1.13276 1.15087 1.15464 1.16337 1.18242 1.19343 1.21972 1.23298 1.24239 1.27087 1.27504 1.30736 1.32255 1.35668 1.37265 1.39365 1.48253 1.51278 1.59140 1.66105 1.67350 1.69639 1.73852 1.76999 1.81532 5.85813 5.88856 5.91227 8.84014 22.24822 22.30486 22.40729 22.47895 22.49081 22.51750 22.53180 22.54704 22.56722 22.58282 22.59751 22.62306 22.63079 22.63398 22.65660 22.67026 22.67758 22.70278 22.76811 22.78247 31.49459 41.42228 41.49385 41.50440 41.53599 41.54082 41.54244 41.57442 217.74885 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O O O O O O 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 -0.053236 -0.229240 -0.423250 -0.340906 -0.186113 -0.368409 -0.440054 -0.204467 -0.415021 -0.282950 -0.037679 0.658699 -0.062665 -0.027647 -0.476846 0.205919 -0.710881 0.160160 -0.335125 -0.156897 -0.603664 0.272817 0.533415 0.167197 -0.363226 -0.425121 -0.227871 -0.228021 -0.233287 0.240018 0.233350 0.240789 0.199727 0.267862 0.225644 0.317954 0.219374 0.251894 0.342356 0.354443 0.397341 0.228788 0.226896 0.230813 0.227872 0.233389 0.395856 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O O O O O O N C C C C C C C C C C C C C C C C C C C C -0.053236 -0.229240 -0.068807 0.056435 -0.186113 -0.368409 -0.044198 -0.204467 -0.072665 -0.042932 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.4759 13.8321 16.2566 32.6610 36.4271 49.8337 52.9979 60.4690 72.0332 81.7332 105.7384 122.5985 125.1398 142.0816 161.4543 183.9235 194.0195 216.3462 224.7468 240.1775 249.6753 276.1502 290.6521 292.5805 307.3804 336.3500 344.1584 356.0108 372.6587 389.6113 403.3181 406.9094 426.8131 459.9297 480.9431 487.1324 492.1113 530.1294 547.9283 557.6388 562.9461 591.8942 607.3239 612.3467 617.5734 632.5281 656.6839 683.5930 690.7772 697.2694 702.8390 718.7730 734.2305 757.9898 789.9560 799.9832 803.3306 847.6881 849.2796 862.4450 871.5436 876.0609 894.3738 921.6125 926.2513 944.3862 974.3115 975.8758 990.7826 992.9504 996.9422 1025.6750 1027.6649 1034.3180 1042.7772 1075.1213 1086.4155 1101.1773 1120.4615 1144.2903 1169.0465 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