Gaussian 09 GINC-KIMIK2023 CBGUSER 000206508 EM64L-G09RevD.01 14-Nov-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 302.2188999999998 0 1 AuxInfo=1/0/N:24,9,7,8,21,22,19,20,12,13,18,23,17,5,10,6,11,15,16,14,4,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OOO1NC3C3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s7s8;s5;s4s10;s10;s11;s3s4;s1s12;s2s13s15;s14;s1s2;s17;s17;s19;s20;s21s22;s23;s7;s7;s8;s8;s9;s9;s12;s13;s18;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-840.inp" -scrdir="/scratch/" chk=000206508.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 000206508 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24 15 18 16 18 14 6 11 14 6 7 10 8 9 25 26 9 27 28 29 30 11 12 13 15 31 16 32 17 16 19 20 33 34 21 35 22 36 23 37 23 38 24 39 40 41 1.3919 1.4628 1.3886 1.4643 1.2105 1.4224 1.4398 1.4293 1.3846 1.4876 1.436 1.4884 1.5624 1.1044 1.1044 1.5613 1.105 1.105 1.101 1.101 1.4396 1.4135 1.4138 1.3728 1.0844 1.3732 1.0908 1.4925 1.4371 1.401 1.401 1.0979 1.0979 1.395 1.0912 1.3951 1.0912 1.4056 1.0889 1.4056 1.0889 1.4923 1.0987 1.1018 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 6 6 11 6 6 7 4 4 5 5 5 5 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 5 5 11 4 4 10 10 10 15 11 11 16 3 3 4 1 1 12 2 2 13 14 14 19 1 1 1 2 2 33 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 23 23 23 39 39 40 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 18 18 11 14 14 7 10 10 5 8 8 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 11 12 12 10 13 13 15 31 31 16 32 32 4 17 17 12 16 16 13 15 15 19 20 20 2 33 34 33 34 34 21 35 35 22 36 36 23 37 37 23 38 38 22 24 24 39 40 41 40 41 41 106.2297 106.3052 105.7527 128.7164 125.5309 111.7382 108.7108 139.551 110.4637 135.7815 113.7548 103.5533 111.8618 111.8646 111.441 111.4453 106.7785 102.4467 112.3725 112.3776 111.6165 111.6179 106.5352 108.507 110.3614 110.363 110.3156 110.3166 106.9803 106.1694 132.5191 121.3115 108.9034 127.9035 123.1931 114.8464 121.7761 123.3775 113.8761 122.1444 123.9796 119.8182 124.6895 115.4923 127.0389 109.6032 123.3579 126.9297 109.6552 123.415 119.7441 119.7389 120.4597 108.2067 107.9359 107.9367 107.8317 107.8309 116.8317 119.7004 120.1378 120.1613 119.7009 120.1393 120.1594 120.2998 119.7101 119.9882 120.2993 119.7057 119.9931 119.5372 120.2164 120.2409 112.5513 110.5695 112.5813 106.9375 106.9271 106.934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 18 18 16 16 16 11 11 14 14 6 6 14 14 6 6 11 11 7 7 10 10 6 6 6 10 10 10 6 6 7 7 4 4 4 5 5 5 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 12 12 5 5 11 11 4 4 10 10 10 10 31 31 11 11 32 32 3 3 4 4 1 1 12 12 14 14 20 20 14 14 19 19 17 17 35 35 17 17 36 36 19 19 37 37 20 20 38 38 21 21 21 22 22 22 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 15 15 18 18 18 16 16 18 18 18 6 6 6 6 11 11 11 11 14 14 14 14 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 12 16 2 33 34 13 15 1 33 34 5 8 5 8 10 13 10 13 3 17 3 17 4 8 4 8 9 25 26 9 25 26 11 12 11 12 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 4 13 4 13 15 31 15 31 16 32 16 32 1 16 1 16 2 15 2 15 19 20 19 20 2 13 2 13 21 35 21 35 22 36 22 36 23 37 23 37 23 38 23 38 22 24 22 24 21 24 21 24 39 40 41 39 40 41 179.9984 -0.001 0.0008 116.4427 -116.4407 -179.9999 -0.0005 -0.0002 -116.5097 116.5098 -0.0007 179.9869 179.9931 -0.0194 -0.0001 179.9973 -179.9942 0.0032 -179.9978 0.0024 -0.0051 179.9951 179.9938 0.0032 0.0013 -179.9892 0.0004 120.1242 -120.13 179.9894 -59.8868 59.859 -0.0014 -179.9967 -179.9905 0.0141 -179.9925 -60.0707 60.0815 -0.0052 119.9166 -119.9312 -0.0036 120.9775 -120.9869 -120.4137 0.5674 118.603 120.412 -118.6069 -0.5713 0.0052 -121.0041 121.0172 -120.4416 118.5491 0.5703 120.4587 -0.5506 -118.5294 0.0009 -179.9966 179.9969 -0.0007 179.9951 -0.0059 0.0004 179.9994 -179.996 0.0042 0.001 -179.9988 -179.9999 -0.0005 0.0011 -179.9995 179.9982 -0.0012 -0.002 179.9986 -88.6216 88.6379 91.3782 -91.3624 0.001 -179.9995 -179.9985 0.001 177.8204 -1.9496 0.581 -179.189 -177.8207 1.95 -0.5811 179.1895 -0.2709 -179.7685 179.499 0.0015 0.2712 179.7696 -179.4994 -0.001 -0.0347 -179.1883 179.4615 0.3078 0.0346 179.188 -179.4624 -0.309 -30.4484 89.074 -151.388 150.4039 -90.0736 29.4644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13453 LenP2D= 42737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.62D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00864 0.00867 0.01031 0.01125 0.01162 0.01248 0.01293 0.01308 0.01367 0.01551 0.01558 0.01595 0.01710 0.01765 0.01799 0.01976 0.02002 0.02029 0.02074 0.02075 0.02096 0.02105 0.02122 0.02122 0.02178 0.02192 0.02251 0.03092 0.03187 0.05032 0.05074 0.05887 0.05938 0.07156 0.07297 0.07315 0.07426 0.07600 0.08026 0.08160 0.09349 0.09503 0.11120 0.11572 0.11858 0.15426 0.15696 0.16000 0.16000 0.16000 0.16000 0.16001 0.16019 0.16044 0.18751 0.21998 0.22087 0.22830 0.23254 0.23472 0.24089 0.24198 0.24585 0.24901 0.24991 0.24993 0.25000 0.25001 0.25189 0.26279 0.26418 0.27648 0.31967 0.32238 0.33064 0.33097 0.33137 0.33198 0.33202 0.33261 0.33438 0.33547 0.33575 0.33577 0.33817 0.33831 0.33905 0.33911 0.34645 0.34679 0.34692 0.34898 0.34938 0.35018 0.35286 0.35613 0.36220 0.36650 0.38551 0.39517 0.40878 0.41257 0.41502 0.41628 0.42336 0.44355 0.44525 0.44993 0.45366 0.45752 0.45886 0.47585 0.48699 0.51719 0.54322 0.88716 RFO step: Lambda=-2.08500508D-07. 1 2 3 0.00154057 0.00000326 0.00000000 0.00000082 0.00000039 0.00000039 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 A79 A80 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 2.68312 2.80872 2.68369 2.80623 2.38945 2.70445 2.72321 2.66839 2.60172 2.84757 2.74198 2.84772 2.98670 2.09227 2.09227 2.98579 2.08954 2.08953 2.08561 2.08561 2.72458 2.68932 2.67837 2.63565 2.06382 2.64058 2.05728 2.85242 2.67730 2.67517 2.67508 2.08657 2.08657 2.66729 2.07088 2.66742 2.07088 2.68199 2.07248 2.68187 2.07246 2.86959 2.08653 2.09258 2.08643 1.84435 1.84519 1.86424 2.24091 2.17804 1.95748 1.89933 2.42637 1.91789 2.36954 1.99576 1.79832 1.95864 1.95860 1.94498 1.94500 1.86052 1.77796 1.96732 1.96741 1.95048 1.95048 1.85312 1.89526 1.92765 1.92770 1.92257 1.92261 1.86823 1.85877 2.31652 2.10790 1.88455 2.25302 2.14561 2.01968 2.13472 2.12878 1.99689 2.13763 2.14867 2.11702 2.11622 2.04994 2.21554 1.92588 2.14176 2.20349 1.92515 2.15454 2.09997 2.09991 2.07980 1.88421 1.90190 1.90190 1.90265 1.90265 1.96874 2.09864 2.09140 2.09313 2.09864 2.09144 2.09309 2.11488 2.08388 2.08441 2.11487 2.08389 2.08442 2.05947 2.11157 2.11185 1.94748 1.93479 1.94753 1.87162 1.88710 1.87182 -3.14159 0.00000 0.00002 2.06414 -2.06410 3.14159 0.00002 -0.00002 -2.06366 2.06361 0.00004 3.14129 3.14151 -0.00042 0.00000 3.14154 -3.14149 0.00006 -3.14130 -0.00114 0.00016 3.14032 3.14140 0.00006 -0.00005 -3.14139 0.00018 2.09443 -2.09407 3.14156 -1.04737 1.04731 0.00005 -3.14152 -3.14134 0.00027 -3.14151 -1.04875 1.04888 -0.00027 2.09249 -2.09307 -0.00034 2.10957 -2.11032 -2.10397 0.00594 2.06923 2.10326 -2.07002 -0.00673 0.00036 -2.11267 2.11348 -2.10421 2.06594 0.00891 2.10504 -0.00800 -2.06503 -0.00003 -3.14157 3.14155 0.00000 3.14155 -0.00002 -0.00002 3.14159 -3.14152 0.00012 0.00002 -3.14153 -3.14159 0.00001 -0.00001 3.14159 -3.14159 -0.00003 -0.00004 3.14152 -1.52505 1.52588 1.61797 -1.61428 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0.00023 -0.00002 -0.00020 0.00023 0.00005 -0.00002 -0.00002 0.00026 -0.00016 -0.00011 0.00005 -0.00009 0.00003 -0.00020 -0.00014 -0.00014 0.00002 0.00002 0.00042 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00004 -0.00009 0.00008 0.00001 -0.00007 0.00005 0.00001 0.00012 -0.00006 -0.00006 0.00017 0.00012 0.00017 -0.00013 -0.00023 -0.00013 -0.00002 -0.00002 0.00001 -0.00016 0.00018 0.00002 -0.00001 0.00000 0.00027 -0.00028 -0.00014 -0.00025 0.00027 0.00016 0.00016 0.00007 -0.00023 -0.00031 -0.00349 0.00139 -0.00302 0.00186 -0.00001 0.00008 0.00007 0.00015 -0.00003 0.00006 -0.00006 -0.00014 -0.00005 -0.00017 0.00003 -0.00002 0.00014 0.00008 0.00003 0.00007 0.00002 -0.00009 -0.00004 -0.00010 -0.00002 0.00002 -0.00010 -0.00011 -0.00008 -0.00019 0.00000 0.00004 -0.00008 0.00006 0.00006 0.00009 0.00001 0.00001 0.00004 0.00011 0.00012 0.00015 -0.00012 -0.00004 -0.00007 0.00001 0.00006 0.00005 0.00000 -0.00001 0.00008 0.00003 -0.00001 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00007 0.00271 0.00259 -0.00216 -0.00229 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00016 0.00009 -0.00001 0.00003 -0.00013 -0.00009 -0.00009 -0.00004 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00004 -0.00001 0.00000 -0.00006 -0.00005 0.00005 0.00004 0.00006 0.00005 -0.00004 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00042 0.00012 -0.00031 -0.00021 -0.00011 0.00019 -0.00006 -0.00007 0.00003 0.00003 -0.00002 -0.00013 -0.00006 0.00004 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00018 0.00007 0.00003 -0.00003 0.00002 -0.00006 0.00003 0.00004 0.00034 0.00002 0.00000 -0.00009 -0.00008 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00018 0.00005 0.00007 0.00005 0.00013 0.00024 -0.00007 0.00011 -0.00005 -0.00009 0.00002 0.00007 -0.00006 -0.00001 0.00007 0.00003 0.00005 0.00000 0.00004 0.00002 -0.00013 -0.00001 0.00004 0.00006 0.00003 0.00000 -0.00012 0.00000 -0.00002 0.00000 0.00004 0.00007 -0.00009 0.00001 0.00015 -0.00016 0.00010 -0.00030 0.00020 0.00011 -0.00002 -0.00010 0.00001 -0.00024 0.00023 -0.00007 -0.00008 0.00014 0.00006 -0.00003 -0.00003 0.00028 -0.00016 -0.00012 0.00004 -0.00009 0.00003 -0.00019 -0.00012 -0.00012 0.00002 0.00002 0.00036 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00004 -0.00009 0.00008 0.00001 -0.00006 0.00006 0.00001 0.00011 -0.00006 -0.00005 0.00016 0.00014 0.00016 -0.00014 -0.00022 -0.00014 -0.00002 -0.00002 0.00001 -0.00014 0.00016 0.00002 -0.00001 0.00000 0.00024 -0.00024 -0.00014 -0.00025 0.00026 0.00016 0.00016 0.00007 -0.00023 -0.00031 -0.00349 0.00139 -0.00302 0.00186 0.00000 0.00008 0.00007 0.00015 -0.00003 0.00006 -0.00007 -0.00014 -0.00004 -0.00017 0.00003 -0.00002 0.00013 0.00008 0.00003 0.00008 0.00001 -0.00008 -0.00003 -0.00011 -0.00002 0.00002 -0.00010 -0.00012 -0.00008 -0.00020 0.00001 0.00005 -0.00007 0.00006 0.00005 0.00010 0.00000 -0.00001 0.00003 0.00012 0.00012 0.00016 -0.00012 -0.00004 -0.00007 0.00001 0.00006 0.00005 0.00000 -0.00001 0.00008 0.00003 -0.00001 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00007 0.00273 0.00256 -0.00215 -0.00232 0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00003 0.00023 0.00015 -0.00003 0.00003 -0.00020 -0.00014 -0.00012 -0.00007 -0.00003 0.00002 0.00005 0.00003 -0.00001 -0.00003 -0.00003 0.00000 -0.00008 -0.00005 0.00006 0.00003 0.00009 0.00005 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00004 2.68269 2.80884 2.68338 2.80602 2.38934 2.70464 2.72315 2.66832 2.60175 2.84761 2.74195 2.84758 2.98664 2.09231 2.09231 2.98578 2.08957 2.08953 2.08562 2.08562 2.72440 2.68939 2.67839 2.63562 2.06384 2.64052 2.05731 2.85246 2.67764 2.67519 2.67509 2.08648 2.08649 2.66732 2.07089 2.66745 2.07089 2.68199 2.07246 2.68188 2.07244 2.86941 2.08659 2.09264 2.08648 1.84448 1.84543 1.86418 2.24102 2.17799 1.95739 1.89935 2.42645 1.91783 2.36953 1.99583 1.79835 1.95869 1.95861 1.94503 1.94501 1.86039 1.77795 1.96737 1.96747 1.95051 1.95048 1.85300 1.89526 1.92763 1.92769 1.92262 1.92269 1.86814 1.85878 2.31667 2.10774 1.88465 2.25273 2.14581 2.01979 2.13471 2.12869 1.99689 2.13739 2.14890 2.11696 2.11614 2.05008 2.21560 1.92585 2.14173 2.20377 1.92500 2.15442 2.10001 2.09982 2.07983 1.88402 1.90178 1.90178 1.90267 1.90267 1.96911 2.09865 2.09136 2.09316 2.09863 2.09141 2.09313 2.11479 2.08396 2.08442 2.11480 2.08394 2.08442 2.05959 2.11151 2.11180 1.94765 1.93493 1.94769 1.87148 1.88687 1.87169 3.14158 -0.00002 0.00003 2.06400 -2.06394 -3.14158 0.00002 -0.00003 -2.06343 2.06337 -0.00010 3.14104 -3.14141 -0.00027 0.00015 -3.14157 3.14147 -0.00026 3.13840 0.00025 -0.00286 -3.14100 3.14139 0.00014 0.00001 -3.14124 0.00014 2.09449 -2.09415 3.14143 -1.04741 1.04714 0.00008 -3.14154 -3.14121 0.00035 -3.14148 -1.04867 1.04888 -0.00036 2.09246 -2.09318 -0.00036 2.10960 -2.11043 -2.10409 0.00587 2.06903 2.10327 -2.06997 -0.00680 0.00042 -2.11262 2.11358 -2.10421 2.06593 0.00895 2.10516 -0.00788 -2.06487 -0.00015 3.14157 3.14148 0.00001 -3.14157 0.00003 -0.00002 3.14158 -3.14143 0.00015 0.00001 3.14159 -3.14158 0.00002 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -1.52232 1.52843 1.61583 -1.61660 0.00000 -3.14159 3.14159 0.00000 3.06451 -0.07195 0.01272 -3.12374 -3.06444 0.07200 -0.01264 3.12380 -0.00775 3.13989 3.12871 -0.00684 0.00760 -3.13995 -3.12884 0.00679 0.00247 -3.11334 3.13801 0.02221 -0.00240 3.11341 -3.13803 -0.02223 -0.53612 1.54873 -2.64931 2.63203 -1.56630 0.51884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000018 0.006440 0.001540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.617123e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24 15 18 16 18 14 6 11 14 6 7 10 8 9 25 26 9 27 28 29 30 11 12 13 15 31 16 32 17 16 19 20 33 34 21 35 22 36 23 37 23 38 24 39 40 41 1.4198 1.4863 1.4201 1.485 1.2644 1.4311 1.4411 1.412 1.3768 1.5069 1.451 1.5069 1.5805 1.1072 1.1072 1.58 1.1057 1.1057 1.1037 1.1037 1.4418 1.4231 1.4173 1.3947 1.0921 1.3973 1.0887 1.5094 1.4168 1.4156 1.4156 1.1042 1.1042 1.4115 1.0959 1.4115 1.0959 1.4192 1.0967 1.4192 1.0967 1.5185 1.1041 1.1073 1.1041 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 6 6 11 6 6 7 4 4 5 5 5 5 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 5 5 11 4 4 10 10 10 15 11 11 16 3 3 4 1 1 12 2 2 13 14 14 19 1 1 1 2 2 33 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 23 23 23 39 39 40 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 18 18 11 14 14 7 10 10 5 8 8 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 11 12 12 10 13 13 15 31 31 16 32 32 4 17 17 12 16 16 13 15 15 19 20 20 2 33 34 33 34 34 21 35 35 22 36 36 23 37 37 23 38 38 22 24 24 39 40 41 40 41 41 105.6733 105.7214 106.8132 128.3945 124.7923 112.1555 108.8235 139.021 109.887 135.7645 114.3485 103.0363 112.2217 112.2197 111.4394 111.44 106.6 101.8694 112.7194 112.7243 111.7543 111.7541 106.1759 108.5904 110.4463 110.4489 110.1553 110.1577 107.0419 106.4996 132.7268 120.7736 107.9767 129.0888 122.9345 115.719 122.3107 121.9703 114.4133 122.4772 123.1095 121.2966 121.2505 117.4529 126.9413 110.345 122.7136 126.2508 110.3032 123.446 120.3191 120.3162 119.1636 107.957 108.9708 108.9707 109.0136 109.0138 112.8007 120.2433 119.8283 119.9277 120.2433 119.8305 119.9255 121.1735 119.3977 119.4279 121.1729 119.3979 119.4283 117.9992 120.9838 121.0002 111.5826 110.8554 111.5851 107.2357 108.1228 107.2476 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 15 15 15 18 18 16 16 16 11 11 14 14 6 6 14 14 6 6 11 11 7 7 10 10 6 6 6 10 10 10 6 6 7 7 4 4 4 5 5 5 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 12 12 5 5 11 11 4 4 10 10 10 10 31 31 11 11 32 32 3 3 4 4 1 1 12 12 14 14 20 20 14 14 19 19 17 17 35 35 17 17 36 36 19 19 37 37 20 20 38 38 21 21 21 22 22 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 15 15 18 18 18 16 16 18 18 18 6 6 6 6 11 11 11 11 14 14 14 14 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 12 16 2 33 34 13 15 1 33 34 5 8 5 8 10 13 10 13 3 17 3 17 4 8 4 8 9 25 26 9 25 26 11 12 11 12 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 4 13 4 13 15 31 15 31 16 32 16 32 1 16 1 16 2 15 2 15 19 20 19 20 2 13 2 13 21 35 21 35 22 36 22 36 23 37 23 37 23 38 23 38 22 24 22 24 21 24 21 24 39 40 41 39 40 180.0001 -0.0002 0.001 118.2663 -118.2644 -180.0004 0.0013 -0.0014 -118.2393 118.2364 0.0021 179.9825 -180.0045 -0.0241 -0.0003 -180.0031 180.0061 0.0032 180.0169 -0.0652 0.0092 -180.0729 179.9887 0.0037 -0.0031 -179.9881 0.0101 120.002 -119.9816 179.9983 -60.0098 60.0066 0.0029 -179.996 -179.9856 0.0155 -179.9953 -60.089 60.0962 -0.0155 119.8908 -119.924 -0.0193 120.8696 -120.9127 -120.5484 0.3405 118.5582 120.5077 -118.6034 -0.3857 0.0209 -121.0473 121.0937 -120.5622 118.3697 0.5106 120.6097 -0.4584 -118.3175 -0.0015 180.0011 179.9975 0.0002 -180.0023 -0.0014 -0.0011 179.9999 -179.9956 0.0068 0.0011 180.0036 -179.9996 0.0008 -0.0006 -180.0002 180.0004 -0.0015 -0.0021 179.996 -87.3789 87.4263 92.7031 -92.4916 -0.0007 -179.9991 179.999 0.0006 175.5803 -4.1208 0.7155 -178.9856 -175.5781 4.1237 -0.7131 178.9886 -0.4373 179.9064 179.2635 -0.3928 0.4325 -179.9075 -179.269 0.391 0.1434 -178.3812 179.7996 1.275 -0.141 178.3834 -179.8009 -1.2765 -30.7146 88.737 -151.7947 150.8051 -89.7432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2188999999998 AuxInfo=1/0/N:24,9,7,8,21,22,19,20,12,13,18,23,17,5,10,6,11,15,16,14,4,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OOO1NC3C3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s7s8;s5;s4s10;s10;s11;s3s4;s1s12;s2s13s15;s14;s1s2;s17;s17;s19;s20;s21s22;s23;s7;s7;s8;s8;s9;s9;s12;s13;s18;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371203 0.000000 6.490447 5.081154 0.000000 5.539882 5.001737 2.286705 0.000000 5.042294 5.539505 4.574194 2.305992 0.000000 5.948605 5.934940 3.632905 1.422440 1.384604 0.000000 5.985556 6.851293 5.930473 3.645146 1.487575 2.378170 0.000000 7.346727 7.423281 4.580432 2.696925 2.406829 1.488413 2.535193 0.000000 7.362516 7.920700 5.930859 3.797833 2.396516 2.377949 1.562392 1.561269 0.000000 3.687675 4.126614 4.257272 2.342739 1.436039 2.292385 2.743418 3.659100 3.832385 0.000000 4.110669 3.674367 2.870560 1.439823 2.299111 2.282206 3.785019 3.764217 4.467815 1.439558 0.000000 2.474717 3.618645 5.337273 3.684614 2.608387 3.684776 3.524161 4.981654 4.889672 1.413460 2.486983 0.000000 3.621711 2.470941 2.873324 2.563775 3.660012 3.665175 5.127931 5.127830 5.881160 2.509885 1.413782 2.948214 0.000000 6.575044 5.571748 1.210530 1.429311 3.696311 2.570904 4.936101 3.384030 4.779923 3.723756 2.551068 4.995412 3.139351 0.000000 1.391948 2.310004 5.271501 4.157358 3.751767 4.573678 4.843309 5.993951 6.122761 2.348016 2.738471 1.372818 2.474797 5.244041 0.000000 2.311945 1.388641 4.233736 3.723815 4.157647 4.565630 5.497105 6.053418 6.533746 2.758184 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AuxInfo=1/0/N:24,9,7,8,21,22,19,20,12,13,18,23,17,5,10,6,11,15,16,14,4,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OOO1NC3C3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s7s8;s5;s4s10;s10;s11;s3s4;s1s12;s2s13s15;s14;s1s2;s17;s17;s19;s20;s21s22;s23;s7;s7;s8;s8;s9;s9;s12;s13;s18;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403181 0.000000 6.556022 5.126737 0.000000 5.597723 5.062408 2.334024 0.000000 5.114950 5.612654 4.614238 2.298726 0.000000 6.020729 6.011474 3.687469 1.431135 1.376772 0.000000 6.055306 6.932482 5.997430 3.664596 1.506872 2.393936 0.000000 7.439926 7.518196 4.643662 2.722025 2.424283 1.506948 2.566438 0.000000 7.450078 8.016565 6.004988 3.826118 2.417239 2.397243 1.580492 1.580011 0.000000 3.748794 4.183658 4.282830 2.331927 1.450991 2.299999 2.770807 3.691132 3.867955 0.000000 4.169144 3.728565 2.892994 1.441061 2.317848 2.306053 3.822070 3.805206 4.513505 1.441785 0.000000 2.518235 3.656537 5.361057 3.682737 2.633022 3.701346 3.554661 5.023392 4.932623 1.423126 2.490717 0.000000 3.663525 2.513208 2.895406 2.580916 3.680797 3.695455 5.164260 5.174926 5.930044 2.511887 1.417331 2.940684 0.000000 6.615275 5.615393 1.264442 1.412049 3.670865 2.559727 4.938960 3.388270 4.791740 3.694806 2.528383 4.974297 3.141007 0.000000 1.419844 2.328161 5.305417 4.184917 3.804103 4.621692 4.900491 6.064421 6.193840 2.386051 2.766119 1.394724 2.478305 5.250074 0.000000 2.328504 1.420146 4.277978 3.761211 4.197165 4.614233 5.543275 6.120706 6.597315 2.779439 2.366116 2.467448 1.397334 4.511184 1.416766 0.000000 8.025784 7.123767 2.420225 2.497500 4.351884 3.004672 5.306732 3.118777 4.691943 4.797227 3.866662 6.175683 4.639426 1.509435 6.631748 5.993323 0.000000 1.486311 1.484994 6.478927 6.053494 6.090159 6.768572 7.215846 8.255303 8.495871 4.647012 4.628380 3.681640 3.681140 6.818375 2.316311 2.316222 8.307137 0.000000 8.808282 7.935413 3.291757 3.387301 5.001199 3.684401 5.795608 3.511386 5.017798 5.555192 4.717528 6.924970 5.494309 2.537683 7.424202 6.818952 1.415641 9.105640 0.000000 8.805315 7.933279 3.292011 3.385557 4.998301 3.682060 5.792691 3.509745 5.015393 5.552311 4.715294 6.921862 5.492433 2.537604 7.421335 6.816623 1.415592 9.103058 2.441522 0.000000 10.172094 9.331370 4.553790 4.668968 6.074583 4.743000 6.645159 4.172421 5.594907 6.801583 6.053165 8.198293 6.876200 3.833597 8.775660 8.206094 2.451344 10.501738 1.411467 2.816476 0.000000 10.169609 9.329626 4.554018 4.667778 6.072285 4.741264 6.642702 4.171116 5.592830 6.799316 6.051503 8.195756 6.874772 3.833602 8.773319 8.204234 2.451363 10.499577 2.816487 1.411538 2.433003 0.000000 10.814335 9.981568 5.094451 5.218816 6.568517 5.216046 7.051368 4.487243 5.879564 7.370332 6.646508 8.790038 7.497817 4.366192 9.403586 8.843733 2.859164 11.159469 2.465841 2.465839 1.419250 1.419185 0.000000 12.313560 11.498630 6.572105 6.715849 7.928259 6.607733 8.253475 5.701382 6.940969 8.817990 8.149612 10.240898 9.016332 5.883567 10.899462 10.361028 4.377466 12.676988 3.858835 3.858986 2.557166 2.557318 1.518519 0.000000 6.083644 7.172054 6.636335 4.335764 2.181386 3.156031 1.107182 3.326896 2.236746 3.179235 4.341811 3.693793 5.602612 5.624176 5.050751 5.832030 6.029984 7.320128 6.669135 6.332765 7.486272 7.189383 7.743908 8.915652 0.000000 6.083715 7.171970 6.636155 4.335541 2.181363 3.155885 1.107183 3.326620 2.236755 3.179189 4.341636 3.693867 5.602437 5.623940 5.050768 5.831944 6.030237 7.320132 6.336292 6.666678 7.192807 7.484560 7.744870 8.916802 1.775423 0.000000 8.057133 8.002898 4.740010 3.127207 3.185408 2.186470 3.328934 1.105739 2.239224 4.357197 4.316878 5.697830 5.614188 3.507077 6.675665 6.636736 2.964051 8.808226 2.891150 3.559583 3.426974 4.005181 3.967691 5.124690 4.227532 3.837948 0.000000 8.057494 8.003210 4.739890 3.127315 3.185653 2.186524 3.329254 1.105730 2.239214 4.357504 4.317132 5.698176 5.614448 3.506989 6.676008 6.637042 2.962677 8.808569 3.558632 2.888178 4.003322 3.423428 3.964713 5.121647 3.838726 4.227557 1.768198 0.000000 8.079148 8.705508 6.650062 4.541729 3.178010 3.158848 2.221418 2.217251 1.103658 4.585617 5.245061 5.583695 6.645526 5.432519 6.858565 7.296097 5.212157 9.153040 5.646835 5.246727 6.065096 5.695857 6.104300 7.042475 2.370735 2.961808 2.959181 2.370136 0.000000 8.079519 8.705907 6.650505 4.542082 3.178343 3.159205 2.221452 2.217281 1.103658 4.585971 5.245427 5.584040 6.645907 5.432884 6.858939 7.296490 5.213036 9.153434 5.250271 5.645652 5.699526 6.064520 6.105967 7.044294 2.961580 2.370797 2.370190 2.958910 1.774846 0.000000 2.833972 4.506532 6.385593 4.540517 2.994790 4.270279 3.456122 5.406484 4.987819 2.208966 3.493708 1.092124 4.032712 5.896833 2.179681 3.462422 6.990233 4.224359 7.689676 7.686330 8.901519 8.898720 9.472525 10.877980 3.401233 3.401450 6.115834 6.116189 5.562828 5.563136 0.000000 4.517856 2.841369 2.290983 2.917400 4.516939 4.248679 6.022986 5.636813 6.602914 3.505850 2.202520 4.029346 1.088666 2.960740 3.474741 2.190811 4.448809 4.232226 5.294624 5.293488 6.658613 6.657770 7.270744 8.775704 6.509117 6.508880 5.966079 5.966310 7.307277 7.307640 5.121354 0.000000 2.120217 2.119617 7.062746 6.717082 6.754724 7.436715 7.849497 8.913649 9.139949 5.331439 5.313032 4.347581 4.346401 7.445966 3.046124 3.046268 8.931533 1.104164 9.606082 9.834524 11.014824 11.213985 11.775957 13.290117 8.032442 7.826537 9.374710 9.546941 9.870962 9.704587 4.813927 4.821329 0.000000 2.120216 2.119620 7.062604 6.717038 6.754690 7.436659 7.849517 8.913646 9.139917 5.331416 5.313010 4.347568 4.346387 7.445889 3.046110 3.046249 8.931101 1.104165 9.836491 9.602911 11.215333 11.011831 11.775047 13.289062 7.826583 8.032514 9.546627 9.375085 9.704125 9.871291 4.813916 4.821338 1.839373 0.000000 8.483205 7.614351 3.358623 3.436770 4.980247 3.805919 5.824232 3.838283 5.216956 5.411309 4.586247 6.701103 5.281962 2.746577 7.143491 6.540629 2.179046 8.757035 1.095862 3.436167 2.176361 3.912298 3.454614 4.732294 6.791586 6.198120 3.118707 4.171158 6.007854 5.328600 7.468586 5.101272 9.146304 9.572712 0.000000 8.477771 7.610457 3.359142 3.433755 4.975082 3.801899 5.819060 3.835596 5.212818 5.406077 4.582207 6.695421 5.278554 2.746508 7.138236 6.536366 2.179025 8.752315 3.436189 1.095861 3.912286 2.176399 3.454587 4.732479 6.192247 6.786786 4.171123 3.115734 5.323418 6.004907 7.462482 5.099247 9.568590 9.141048 4.344177 0.000000 10.850240 10.030923 5.367817 5.483109 6.766967 5.498816 7.249704 4.866253 6.163916 7.516268 6.816695 8.884311 7.624818 4.706712 9.472736 8.924169 3.440396 11.184759 2.171340 3.913150 1.096711 3.429822 2.178659 2.761774 8.156608 7.670575 3.958732 4.829518 6.686319 6.084597 9.554806 7.407895 11.619957 11.957722 2.496557 5.008954 0.000000 10.846044 10.027993 5.368134 5.481266 6.763248 5.496108 7.245647 4.864223 6.160517 7.512568 6.814023 8.880093 7.622485 4.706688 9.468826 8.921081 3.440395 11.181101 3.913149 2.171396 3.429824 1.096699 2.178595 2.762055 7.665265 8.153336 4.830951 3.954793 6.079380 6.684492 9.550112 7.406511 11.954951 11.615347 5.008954 2.496587 4.340695 0.000000 12.683440 11.969163 7.141697 7.120587 8.166018 6.891948 8.373580 5.878041 6.999486 9.131043 8.551836 10.547013 9.479625 6.388481 11.268735 10.797950 4.898725 13.106801 4.118491 4.615979 2.727119 3.430293 2.181406 1.104145 9.099781 8.925662 5.148275 5.442398 7.150806 6.928262 11.130728 9.295284 13.664856 13.783081 4.820723 5.565112 2.525871 3.755640 0.000000 12.893610 11.896734 6.836286 7.322509 8.743052 7.390088 9.184207 6.618408 7.934429 9.523707 8.728082 10.939072 9.465090 6.330225 11.494009 10.841391 4.869859 13.145908 4.344697 4.349982 3.079473 3.086810 2.174717 1.107344 9.856919 9.856584 6.043611 6.043149 8.068656 8.068647 11.641819 9.105125 13.741295 13.741262 5.171218 5.179091 3.185141 3.197825 1.780424 0.000000 12.684432 11.967775 7.139099 7.122361 8.171028 6.896516 8.380911 5.885474 7.008468 9.134126 8.553066 10.549879 9.479040 6.388189 11.270002 10.797677 4.898701 13.106260 4.618085 4.116064 3.433209 2.723435 2.181396 1.104091 8.931310 9.109229 5.454316 5.151895 6.935508 7.163404 11.134628 9.293271 13.783886 13.662487 5.568236 4.816962 3.760367 2.518806 1.787890 1.780516 0.000000 0.5413263 0.1248592 0.1056289 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= 260 261 261 262 262 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13361 LenP2D= 42295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.79D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 258 259 260 260 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1050.96385729513 -1050.93455052502 0.029306770103 -1051.23432257821 -0.299772053183 -1051.26438702661 -0.030064448402 -1051.35585566987 -0.091468643258 -1051.36288892060 -0.007033250729 -1051.36403521108 -0.001146290483 -1051.36414185141 -0.000106640327 -1051.36415527994 -0.000013428530 -1051.36406843260 0.000086847339 -1051.36406836794 0.000000064656 -1051.36406902128 -0.000000653343 -1051.36406923963 -0.000000218349 -1051.36406926489 -0.000000025256 -1051.36406926703 -0.000000002137 -1051.36406926723 -0.000000000209 -1051.36406926729 -0.000000000059 -1051.36406926730 -0.000000000003 -1051.36406927 18 1.047302674181e+03 -6.332959596662e+03 2.293088708530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13939321e+00 -1.21990961e+00 -6.14459697e-05 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 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 -0.013370594 -0.010046082 -0.000020305 -0.003961805 0.017933698 0.000004073 -0.020622022 0.071840231 0.000015905 -0.002898416 -0.007054690 -0.000004782 0.010744874 0.010330422 0.000011075 -0.008950211 -0.002004439 -0.000011609 -0.006011444 -0.008562112 0.000013663 0.010805835 0.001761900 0.000004576 0.003257325 -0.006154105 0.000004661 0.008186648 0.004022225 0.000018920 0.004740045 0.004168699 0.000008382 0.005189874 -0.006903056 -0.000001341 0.015136093 0.005643979 0.000020114 0.006519253 -0.067662530 -0.000040674 0.007697662 0.018429604 0.000019886 -0.007667356 -0.023117206 -0.000022414 -0.007251367 0.002101491 0.000016589 -0.005279612 0.002949436 -0.000004615 -0.004573703 0.002162521 -0.007094616 -0.004626682 0.002157568 0.007063448 0.002503122 0.000071357 -0.003480782 0.002516267 0.000061716 0.003496440 0.005349019 -0.003518978 0.000044486 0.013691765 -0.001905389 0.000017840 -0.001069358 -0.002054152 0.001029878 -0.001072158 -0.002059516 -0.001055147 0.001663998 -0.000106914 0.000312035 0.001667307 -0.000104773 -0.000304196 0.001002016 -0.001155388 0.001128949 0.001006145 -0.001156734 -0.001131633 -0.003299644 -0.004058975 -0.000005057 -0.001665386 -0.001263962 -0.000001246 -0.007355094 0.003061080 0.000600359 -0.007354782 0.003060553 -0.000613722 -0.001989528 0.000251991 -0.002407173 -0.001998581 0.000248789 0.002402412 0.003024450 -0.000952472 -0.003775281 0.003016602 -0.000956972 0.003768663 0.000191241 -0.001242430 -0.003828920 0.002956225 0.002971560 -0.000039853 0.000151978 -0.001187945 0.003841010 0.071840231 0.010567232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1051.37531065853 -1051.37533349060 -0.000022832065 -1051.37532944217 0.000004048424 -1051.37533405896 -0.000004616783 -1051.37533421265 -0.000000153693 -1051.37533422071 -0.000000008065 -1051.37533422352 -0.000000002806 -1051.37533422367 -0.000000000152 -1051.37533422370 -0.000000000030 -1051.37533422 9 1.046301203480e+03 -6.287636911633e+03 2.271018461321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805850 -18.804911 -18.753492 -14.065916 -10.017993 -10.013396 -9.965760 -9.964881 -9.944809 -9.934981 -9.927228 -9.926669 -9.918487 -9.918468 -9.915690 -9.913886 -9.913866 -9.912316 -9.909743 -9.909556 -9.905548 -9.904141 -9.902105 -9.900524 -1.022621 -0.967631 -0.939521 -0.897314 -0.792527 -0.781917 -0.767384 -0.723742 -0.706581 -0.687545 -0.685406 -0.660814 -0.646690 -0.639456 -0.610065 -0.583530 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2.425946 2.130321 2.382632 2.214311 2.727213 2.719025 2.503218 2.472464 2.348911 3.096531 2.896578 2.900882 3.022653 2.985174 3.029184 3.121377 2.793362 3.031090 2.836750 2.778271 2.871063 2.946952 3.015201 2.552360 2.946726 2.651235 2.669065 2.572627 2.863279 2.688424 2.935450 2.907597 2.544124 3.040736 2.672036 3.082526 2.893993 2.768518 2.853390 2.676396 2.788542 3.037065 2.809429 2.897548 2.713265 2.996919 3.035749 3.641252 3.366969 5.149885 5.417324 5.477873 57.407991 57.405710 57.397276 57.403673 57.411669 57.409734 57.408981 57.409013 57.405646 57.411400 57.400988 57.397755 57.386316 57.399821 57.396060 57.377217 57.398482 57.392727 57.383412 57.391479 80.071696 105.844968 105.841175 105.840092 1.046301203480D+03 PT2986S 2017-11-14T18:54:27.000+01:00 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 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 -0.253790 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80585 -18.80491 -18.75349 -14.06592 -10.01799 -10.01340 -9.96576 -9.96488 -9.94481 -9.93498 -9.92723 -9.92667 -9.91849 -9.91847 -9.91569 -9.91389 -9.91387 -9.91232 -9.90974 -9.90956 -9.90555 -9.90414 -9.90211 -9.90052 -1.02262 -0.96763 -0.93952 -0.89731 -0.79253 -0.78192 -0.76738 -0.72374 -0.70658 -0.68755 -0.68541 -0.66081 -0.64669 -0.63946 -0.61007 -0.58353 -0.56312 -0.56015 -0.54574 -0.54031 -0.51508 -0.50315 -0.47921 -0.47297 -0.45638 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85926 0.95302 0.91031 1.03139 1.04015 1.33545 0.27589 0.25605 0.47589 1.13241 0.85925 0.95377 0.90902 0.94106 1.12975 1.33539 0.15995 0.36704 0.47420 1.13254 0.85914 0.97529 0.87117 1.30420 1.06687 0.99882 0.40804 0.23511 0.37298 1.15924 0.83091 0.82929 0.74127 0.97497 0.98158 1.11935 0.11989 0.08509 0.42905 1.17431 0.81379 0.74581 0.42158 0.90166 0.90239 0.81001 -0.05641 -0.03559 0.23611 1.17436 0.81388 0.75605 0.32397 0.94309 0.78980 0.83905 -0.01217 -0.00115 0.21821 1.17427 0.81422 0.72187 0.65370 0.86090 0.87901 0.92981 0.11481 0.14632 0.22667 1.17426 0.81415 0.72299 0.64458 0.89549 0.83882 0.93795 0.13522 0.06917 0.23825 1.17434 0.81422 0.72365 0.64255 0.83922 0.86532 0.93125 0.08602 0.12502 0.24132 1.17428 0.81381 0.74403 0.48896 0.91906 0.89426 0.81472 -0.08793 -0.17255 0.21795 1.17430 0.81391 0.75191 0.35332 0.78710 0.94645 0.85642 -0.05710 -0.11355 0.22244 1.17426 0.81408 0.73969 0.56791 0.90799 0.93005 0.81168 0.15299 0.19608 0.25370 1.17426 0.81405 0.74207 0.57876 0.89438 0.96013 0.79761 0.04813 0.19468 0.23315 1.17450 0.81388 0.78847 0.33135 0.91208 0.84284 0.73639 0.13665 0.07946 0.19248 1.17438 0.81392 0.76990 0.32629 0.74374 0.96197 0.85741 -0.00806 -0.04298 0.21399 1.17436 0.81391 0.76707 0.34895 0.88850 0.81391 0.86155 -0.09471 0.00737 0.21828 1.17431 0.81387 0.75270 0.43063 0.88871 0.80444 0.92370 -0.11374 0.19943 -0.18757 1.17462 0.81399 0.77697 0.61918 0.80283 0.66526 1.02449 0.06047 0.05444 0.21190 1.17439 0.81401 0.75267 0.55052 0.91906 0.76183 0.92986 0.06930 0.24008 0.15480 1.17439 0.81401 0.75267 0.55047 0.91918 0.76183 0.92972 0.07020 0.24008 0.15369 1.17439 0.81405 0.75133 0.55098 0.91488 0.76757 0.92853 0.09809 0.24757 0.13613 1.17439 0.81405 0.75137 0.55080 0.91475 0.76756 0.92858 0.09852 0.24776 0.13734 1.17444 0.81405 0.75933 0.39393 0.89975 0.74923 0.91609 -0.11801 0.19461 -0.22517 1.17419 0.81433 0.72353 0.73078 0.87153 0.92530 0.93552 0.14641 0.23341 0.24991 0.51301 0.25612 0.51301 0.25611 0.51285 0.23867 0.51285 0.23857 0.51594 0.25809 0.51594 0.25811 0.51070 0.22774 0.50179 0.17513 0.51477 0.25077 0.51477 0.25077 0.51484 0.23752 0.51484 0.23748 0.51562 0.25005 0.51563 0.24999 0.50982 0.26437 0.50614 0.25272 0.50990 0.26436 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 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 -0.269819 -0.261834 -0.224153 -0.270629 0.086351 0.154917 -0.521558 -0.470875 -0.442919 0.193407 0.264798 -0.548440 -0.437228 -0.008090 0.189448 0.200801 0.313511 -0.204141 -0.366521 -0.366259 -0.383528 -0.385129 0.441738 -0.804886 0.230877 0.230880 0.248486 0.248579 0.225969 0.225959 0.261561 0.323086 0.234458 0.234457 0.247639 0.247678 0.234334 0.234384 0.225805 0.241140 0.225743 0.00000 1.04522610e+00 -1.41097022e+00 4.69532618e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6567 -3.5863 0.0012 4.4632 -110.8508 -144.1169 -133.2835 -6.3171 0.0214 -0.0287 18.5662 -14.6998 -3.8664 -6.3171 0.0214 -0.0287 9.1700 -51.3690 -1.8698 -27.0436 52.9619 -0.5788 14.1707 8.9581 -0.7764 -0.0459 -8872.8220 -2390.1474 -396.9222 -269.7696 -4.8410 113.3824 -0.5174 -4.9527 -0.2525 -2134.4688 -1690.6438 -456.7088 -0.3322 -2.2052 20.9094 0 -1051.3753342 9.979E-9 4.53E-5 13.8035507,-10.9289438,-2.8746069,-4.6966221,0.0159172,-0.0213543 C01 [X(C20H17N1O3)] 1.0452261 -1.4109702 0.0004695 @ 0.000169139 -0.000040883 -0.000000203 0.000010341 -0.000156834 -0.000000288 0.000008402 0.000012630 -0.000064971 0.000003523 0.000126664 -0.000019862 -0.000020606 0.000040567 0.000000990 0.000034321 -0.000097796 -0.000010727 0.000035550 -0.000001155 0.000003898 -0.000031916 0.000026836 0.000001245 -0.000012967 0.000013867 -0.000003055 0.000070875 0.000012632 -0.000001336 -0.000033757 -0.000094688 -0.000003725 -0.000002802 0.000055994 0.000000581 -0.000025900 0.000002740 -0.000000798 -0.000055199 -0.000060108 0.000147839 -0.000173558 -0.000088562 0.000000315 0.000016925 0.000172628 -0.000001037 0.000010303 -0.000001735 -0.000050248 -0.000063078 0.000143741 -0.000000021 0.000006377 0.000010873 0.000002957 -0.000005924 0.000010079 0.000005657 0.000017595 -0.000006857 -0.000023205 0.000011629 -0.000004317 0.000019419 0.000025137 -0.000001049 -0.000002084 -0.000098859 0.000017228 -0.000000344 -0.000008875 -0.000013195 0.000002080 -0.000009103 -0.000010432 -0.000003418 0.000012186 0.000003489 0.000000229 0.000009471 -0.000000369 -0.000004575 0.000001574 -0.000007064 0.000003039 0.000001805 -0.000008950 -0.000001450 -0.000013438 -0.000008441 0.000000169 0.000026634 -0.000008381 0.000001795 0.000012829 -0.000015166 0.000006893 0.000012843 -0.000015085 -0.000007095 -0.000004804 0.000001718 -0.000003368 -0.000005952 0.000001294 0.000003872 0.000004327 -0.000001350 0.000000778 0.000002607 -0.000000363 -0.000000363 0.000020040 -0.000010763 -0.000009435 0.000022356 0.000011162 -0.000000108 0.000019948 -0.000010598 0.000009959 302.2188999999998 AuxInfo=1/0/N:24,9,7,8,21,22,19,20,12,13,18,23,17,5,10,6,11,15,16,14,4,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OOO1NC3C3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s7s8;s5;s4s10;s10;s11;s3s4;s1s12;s2s13s15;s14;s1s2;s17;s17;s19;s20;s21s22;s23;s7;s7;s8;s8;s9;s9;s12;s13;s18;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000206508 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:24,9,7,8,21,22,19,20,12,13,18,23,17,5,10,6,11,15,16,14,4,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OOO1NC3C3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s7s8;s5;s4s10;s10;s11;s3s4;s1s12;s2s13s15;s14;s1s2;s17;s17;s19;s20;s21s22;s23;s7;s7;s8;s8;s9;s9;s12;s13;s18;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1413.inp" -scrdir="/scratch/" chk=000206508-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000206508 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000054 0.011833 0.002898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.663581e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1918.9419088975 274 644 274 84 84 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 41 41 41 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 0 302.2188999999998 AuxInfo=1/0/N:24,9,7,8,21,22,19,20,12,13,18,23,17,5,10,6,11,15,16,14,4,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OOO1NC3C3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s7s8;s5;s4s10;s10;s11;s3s4;s1s12;s2s13s15;s14;s1s2;s17;s17;s19;s20;s21s22;s23;s7;s7;s8;s8;s9;s9;s12;s13;s18;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403181 0.000000 6.556022 5.126738 0.000000 5.597723 5.062408 2.334024 0.000000 5.114950 5.612655 4.614238 2.298726 0.000000 6.020730 6.011475 3.687469 1.431136 1.376772 0.000000 6.055306 6.932483 5.997430 3.664596 1.506871 2.393935 0.000000 7.439926 7.518197 4.643662 2.722025 2.424282 1.506947 2.566437 0.000000 7.450078 8.016565 6.004987 3.826118 2.417238 2.397243 1.580492 1.580011 0.000000 3.748795 4.183659 4.282830 2.331926 1.450991 2.299998 2.770806 3.691131 3.867954 0.000000 4.169145 3.728566 2.892994 1.441060 2.317848 2.306053 3.822069 3.805206 4.513504 1.441784 0.000000 2.518236 3.656538 5.361057 3.682737 2.633022 3.701346 3.554661 5.023392 4.932622 1.423127 2.490716 0.000000 3.663525 2.513208 2.895406 2.580916 3.680798 3.695456 5.164260 5.174926 5.930044 2.511887 1.417332 2.940684 0.000000 6.615275 5.615393 1.264441 1.412050 3.670865 2.559727 4.938960 3.388270 4.791740 3.694805 2.528383 4.974297 3.141007 0.000000 1.419844 2.328161 5.305418 4.184917 3.804104 4.621693 4.900491 6.064420 6.193839 2.386052 2.766119 1.394724 2.478305 5.250075 0.000000 2.328505 1.420147 4.277978 3.761210 4.197166 4.614233 5.543274 6.120706 6.597314 2.779439 2.366116 2.467448 1.397334 4.511184 1.416766 0.000000 8.025785 7.123768 2.420225 2.497501 4.351884 3.004672 5.306732 3.118777 4.691942 4.797227 3.866663 6.175684 4.639427 1.509436 6.631749 5.993323 0.000000 1.486310 1.484993 6.478926 6.053493 6.090159 6.768573 7.215846 8.255303 8.495870 4.647012 4.628380 3.681639 3.681139 6.818375 2.316311 2.316222 8.307137 0.000000 8.808283 7.935413 3.291756 3.387301 5.001199 3.684401 5.795609 3.511387 5.017798 5.555192 4.717528 6.924970 5.494308 2.537683 7.424202 6.818952 1.415640 9.105640 0.000000 8.805315 7.933279 3.292011 3.385557 4.998301 3.682059 5.792690 3.509745 5.015392 5.552310 4.715294 6.921861 5.492434 2.537603 7.421335 6.816622 1.415592 9.103057 2.441522 0.000000 10.172095 9.331371 4.553791 4.668969 6.074583 4.743000 6.645159 4.172422 5.594907 6.801583 6.053165 8.198293 6.876201 3.833598 8.775661 8.206094 2.451344 10.501738 1.411468 2.816477 0.000000 10.169610 9.329627 4.554018 4.667779 6.072285 4.741264 6.642702 4.171117 5.592830 6.799316 6.051503 8.195756 6.874773 3.833602 8.773319 8.204234 2.451363 10.499577 2.816487 1.411538 2.433003 0.000000 10.814335 9.981569 5.094450 5.218816 6.568517 5.216046 7.051368 4.487243 5.879564 7.370332 6.646508 8.790038 7.497818 4.366192 9.403586 8.843732 2.859164 11.159469 2.465842 2.465839 1.419249 1.419184 0.000000 12.313560 11.498630 6.572104 6.715850 7.928259 6.607733 8.253475 5.701382 6.940969 8.817989 8.149611 10.240897 9.016332 5.883567 10.899462 10.361028 4.377465 12.676988 3.858835 3.858986 2.557166 2.557317 1.518519 0.000000 6.083644 7.172055 6.636336 4.335764 2.181387 3.156032 1.107182 3.326896 2.236746 3.179236 4.341811 3.693794 5.602613 5.624177 5.050751 5.832031 6.029984 7.320128 6.669135 6.332764 7.486273 7.189384 7.743908 8.915652 0.000000 6.083716 7.171971 6.636155 4.335541 2.181363 3.155885 1.107183 3.326620 2.236755 3.179190 4.341636 3.693868 5.602438 5.623940 5.050769 5.831944 6.030237 7.320133 6.336292 6.666678 7.192807 7.484560 7.744870 8.916801 1.775424 0.000000 8.057134 8.002899 4.740010 3.127208 3.185408 2.186470 3.328935 1.105740 2.239225 4.357197 4.316878 5.697830 5.614189 3.507078 6.675666 6.636736 2.964051 8.808226 2.891150 3.559583 3.426973 4.005180 3.967691 5.124689 4.227533 3.837948 0.000000 8.057494 8.003211 4.739890 3.127315 3.185652 2.186524 3.329254 1.105730 2.239214 4.357503 4.317131 5.698176 5.614449 3.506989 6.676008 6.637042 2.962676 8.808569 3.558632 2.888178 4.003322 3.423429 3.964713 5.121647 3.838727 4.227556 1.768198 0.000000 8.079149 8.705509 6.650062 4.541729 3.178010 3.158847 2.221419 2.217250 1.103658 4.585617 5.245061 5.583695 6.645527 5.432520 6.858565 7.296097 5.212157 9.153040 5.646835 5.246726 6.065096 5.695857 6.104300 7.042474 2.370735 2.961808 2.959182 2.370136 0.000000 8.079520 8.705908 6.650505 4.542082 3.178343 3.159205 2.221452 2.217281 1.103659 4.585971 5.245427 5.584041 6.645907 5.432884 6.858940 7.296489 5.213036 9.153434 5.250271 5.645651 5.699526 6.064520 6.105967 7.044295 2.961581 2.370796 2.370190 2.958910 1.774847 0.000000 2.833973 4.506533 6.385593 4.540517 2.994790 4.270279 3.456121 5.406483 4.987818 2.208966 3.493707 1.092124 4.032713 5.896833 2.179681 3.462422 6.990233 4.224359 7.689676 7.686329 8.901519 8.898720 9.472524 10.877979 3.401233 3.401450 6.115834 6.116189 5.562828 5.563136 0.000000 4.517856 2.841370 2.290983 2.917400 4.516939 4.248679 6.022986 5.636813 6.602914 3.505850 2.202520 4.029346 1.088666 2.960739 3.474741 2.190811 4.448809 4.232226 5.294623 5.293487 6.658613 6.657770 7.270744 8.775704 6.509118 6.508880 5.966079 5.966309 7.307277 7.307640 5.121354 0.000000 2.120216 2.119617 7.062747 6.717082 6.754725 7.436715 7.849496 8.913649 9.139949 5.331439 5.313032 4.347581 4.346401 7.445966 3.046124 3.046268 8.931534 1.104165 9.606081 9.834524 11.014825 11.213985 11.775957 13.290116 8.032442 7.826538 9.374711 9.546940 9.870962 9.704587 4.813927 4.821330 0.000000 2.120215 2.119619 7.062604 6.717037 6.754690 7.436659 7.849517 8.913646 9.139916 5.331416 5.313010 4.347567 4.346386 7.445888 3.046109 3.046249 8.931101 1.104165 9.836490 9.602910 11.215333 11.011831 11.775046 13.289062 7.826583 8.032515 9.546627 9.375085 9.704125 9.871291 4.813916 4.821337 1.839372 0.000000 8.483205 7.614352 3.358623 3.436770 4.980247 3.805918 5.824232 3.838283 5.216955 5.411309 4.586247 6.701103 5.281962 2.746577 7.143492 6.540629 2.179046 8.757035 1.095862 3.436167 2.176361 3.912298 3.454614 4.732294 6.791586 6.198119 3.118706 4.171157 6.007854 5.328599 7.468586 5.101272 9.146304 9.572712 0.000000 8.477771 7.610458 3.359142 3.433755 4.975082 3.801899 5.819060 3.835597 5.212818 5.406076 4.582207 6.695421 5.278554 2.746508 7.138236 6.536366 2.179025 8.752315 3.436189 1.095861 3.912286 2.176400 3.454587 4.732478 6.192247 6.786786 4.171123 3.115733 5.323417 6.004907 7.462482 5.099246 9.568590 9.141048 4.344178 0.000000 10.850240 10.030923 5.367817 5.483109 6.766967 5.498816 7.249704 4.866254 6.163916 7.516268 6.816695 8.884311 7.624818 4.706712 9.472736 8.924169 3.440395 11.184759 2.171340 3.913151 1.096711 3.429822 2.178659 2.761774 8.156608 7.670575 3.958731 4.829518 6.686319 6.084597 9.554805 7.407894 11.619957 11.957721 2.496557 5.008955 0.000000 10.846044 10.027994 5.368134 5.481266 6.763247 5.496108 7.245647 4.864224 6.160517 7.512567 6.814023 8.880093 7.622486 4.706688 9.468826 8.921080 3.440395 11.181100 3.913149 2.171396 3.429824 1.096699 2.178596 2.762055 7.665266 8.153335 4.830951 3.954793 6.079380 6.684492 9.550111 7.406510 11.954951 11.615347 5.008954 2.496587 4.340695 0.000000 12.683441 11.969164 7.141698 7.120588 8.166018 6.891948 8.373581 5.878042 6.999487 9.131043 8.551836 10.547013 9.479626 6.388482 11.268736 10.797951 4.898725 13.106801 4.118492 4.615980 2.727119 3.430292 2.181407 1.104145 9.099781 8.925662 5.148274 5.442398 7.150806 6.928263 11.130728 9.295284 13.664856 13.783081 4.820724 5.565112 2.525872 3.755640 0.000000 12.893610 11.896735 6.836286 7.322510 8.743052 7.390088 9.184208 6.618409 7.934429 9.523707 8.728082 10.939072 9.465091 6.330225 11.494009 10.841391 4.869859 13.145908 4.344698 4.349983 3.079473 3.086811 2.174718 1.107345 9.856920 9.856584 6.043611 6.043150 8.068656 8.068648 11.641819 9.105125 13.741296 13.741262 5.171218 5.179091 3.185142 3.197826 1.780424 0.000000 12.684432 11.967775 7.139098 7.122361 8.171028 6.896515 8.380911 5.885474 7.008468 9.134125 8.553065 10.549878 9.479040 6.388189 11.270001 10.797676 4.898701 13.106259 4.618085 4.116064 3.433208 2.723434 2.181396 1.104090 8.931310 9.109229 5.454316 5.151895 6.935508 7.163404 11.134628 9.293270 13.783886 13.662487 5.568236 4.816961 3.760367 2.518806 1.787889 1.780516 0.000000 C20H17NO3 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 0 302.2188999999998 AuxInfo=1/0/N:24,9,7,8,21,22,19,20,12,13,18,23,17,5,10,6,11,15,16,14,4,3,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OOO1NC3C3CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s7s8;s5;s4s10;s10;s11;s3s4;s1s12;s2s13s15;s14;s1s2;s17;s17;s19;s20;s21s22;s23;s7;s7;s8;s8;s9;s9;s12;s13;s18;s18;s19;s20;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5413263 0.1248592 0.1056289 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= 15931 NPrTT= 82365 LenC2= 13361 LenP2D= 42295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.79D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 258 259 260 260 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1050.99126012594 -1050.89877117498 0.092488950960 -1051.22034930771 -0.321578132737 -1051.26168399471 -0.041334687002 -1051.36480365783 -0.103119663117 -1051.37375763725 -0.008953979421 -1051.37520044771 -0.001442810457 -1051.37539153024 -0.000191082526 -1051.37541865644 -0.000027126209 -1051.37533064544 0.000088011008 -1051.37533048105 0.000000164382 -1051.37533123610 -0.000000755042 -1051.37533140083 -0.000000164737 -1051.37533147131 -0.000000070475 -1051.37533147611 -0.000000004799 -1051.37533147632 -0.000000000214 -1051.37533147646 -0.000000000136 -1051.37533147644 0.000000000020 -1051.37533148 18 1.046301199102e+03 -6.287637009045e+03 2.271018569568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132256. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 8.17D+02 1.54D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.55D+02 3.16D+00. 123 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.37D+00 1.24D-01. 123 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.92D-03 4.39D-03. 100 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 5.07D-07 5.93D-05. 15 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 4.02D-11 7.57D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 8.45D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 609 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.395 -14.961 210.222 0.063 0.038 145.672 638.068 -17.778 435.643 0.186 0.148 284.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4558.100S 2017-11-14T19:13:40.000+01:00 -18.80585 -18.80491 -18.75350 -14.06591 -10.01800 -10.01339 -9.96575 -9.96488 -9.94480 -9.93497 -9.92724 -9.92668 -9.91849 -9.91847 -9.91569 -9.91389 -9.91387 -9.91231 -9.90974 -9.90955 -9.90554 -9.90414 -9.90209 -9.90053 -1.02262 -0.96763 -0.93952 -0.89731 -0.79253 -0.78191 -0.76738 -0.72374 -0.70658 -0.68754 -0.68541 -0.66081 -0.64669 -0.63946 -0.61006 -0.58353 -0.56311 -0.56015 -0.54574 -0.54031 -0.51508 -0.50315 -0.47921 -0.47296 -0.45638 -0.45418 -0.43555 -0.42533 -0.42370 -0.41075 -0.40558 -0.39924 -0.39135 -0.39129 -0.38313 -0.38142 -0.37954 -0.37040 -0.36162 -0.35440 -0.34957 -0.34447 -0.33226 -0.32438 -0.32202 -0.32164 -0.31688 -0.31180 -0.31087 -0.30870 -0.30599 -0.29968 -0.29307 -0.25491 -0.23721 -0.23387 -0.23118 -0.21053 -0.18960 -0.16907 -0.06984 -0.04942 -0.04887 -0.04029 0.00392 0.02987 0.03357 0.05626 0.06683 0.07113 0.07765 0.08259 0.09180 0.09511 0.09736 0.10624 0.11312 0.11390 0.12820 0.13313 0.13503 0.13804 0.14400 0.14961 0.15094 0.15140 0.15842 0.16635 0.16902 0.17404 0.18188 0.18215 0.18754 0.19460 0.19902 0.21230 0.21363 0.21867 0.22632 0.23363 0.24076 0.24227 0.24305 0.24392 0.24929 0.25739 0.25915 0.26743 0.26888 0.27570 0.28205 0.28618 0.29195 0.30682 0.30967 0.31311 0.31648 0.32123 0.32884 0.33709 0.34093 0.34570 0.34820 0.34900 0.35178 0.36088 0.36156 0.36848 0.36854 0.37732 0.38034 0.38554 0.39194 0.39687 0.40162 0.40252 0.40854 0.41578 0.42075 0.42536 0.43367 0.43633 0.44429 0.45636 0.47113 0.47255 0.48752 0.48839 0.50195 0.50579 0.50983 0.51323 0.52143 0.52515 0.53816 0.54134 0.56093 0.57473 0.59156 0.59356 0.61247 0.62139 0.62332 0.62708 0.64449 0.67140 0.67801 0.68951 0.69255 0.69331 0.71778 0.73909 0.74130 0.75919 0.76912 0.77817 0.80115 0.80932 0.82165 0.83761 0.84595 0.85187 0.86333 0.87900 0.91037 0.92176 0.94295 0.95238 0.95971 0.96684 0.97303 0.98756 0.99594 1.00664 1.01556 1.03643 1.04631 1.04853 1.05941 1.07492 1.07669 1.07805 1.10141 1.12597 1.13193 1.14971 1.15850 1.16517 1.18823 1.19030 1.19674 1.20798 1.22161 1.24124 1.27671 1.28528 1.31431 1.33505 1.34496 1.40778 1.47836 1.51349 1.54855 1.69970 1.76958 1.77284 22.27891 22.33882 22.45644 22.49052 22.51351 22.56136 22.56479 22.56924 22.58284 22.60376 22.62471 22.62783 22.65394 22.68210 22.68959 22.69524 22.72675 22.77058 22.78043 22.82996 31.52158 41.53689 41.55055 41.55643 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 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 -0.269851 -0.261859 -0.224120 -0.270563 0.086386 0.154936 -0.521577 -0.470944 -0.442933 0.193338 0.264748 -0.548409 -0.437137 -0.008063 0.189493 0.200793 0.313296 -0.204072 -0.366456 -0.366200 -0.383529 -0.385129 0.441738 -0.804905 0.230868 0.230871 0.248496 0.248588 0.225973 0.225962 0.261559 0.323063 0.234443 0.234443 0.247639 0.247678 0.234336 0.234385 0.225813 0.241151 0.225750 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 O O O N C C C C C C C C C C C C C C C C C C C C -0.269851 -0.261859 -0.224120 -0.270563 0.086386 0.154936 -0.059838 0.026140 0.009002 0.193338 0.264748 -0.286850 -0.114074 -0.008063 0.189493 0.200793 0.313296 0.264814 -0.118817 -0.118522 -0.149193 -0.150743 0.441738 -0.112190 0.00000 -1.08856461e+00 1.37800107e+00 -1.12840641e-04 3.72394567e+02 -1.49614373e+01 2.10221861e+02 6.26581503e-02 3.77512366e-02 1.45671765e+02 -95.1003 -83.6690 -41.7089 -21.8491 -5.4884 -0.0007 -0.0002 0.0008 1.9118 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -95.0825 -83.6610 -41.6474 -21.6857 23.0706 42.7831 74.1689 85.8575 127.9074 132.3724 153.8328 164.3089 207.9072 214.8269 238.7146 279.8208 329.3480 338.9622 343.6853 356.4176 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