Gaussian 09 GINC-KIMIK2020 CBGUSER 000149316 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:21,23,22,20,14,15,17,16,8,12,18,19,13,9,6,11,7,5,4,10,3,1,2/E:(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44OONC3C3C3C3CC3CC3CC3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s3;s7;s3s11;s5;s6;s11s14;s7;s13s16;s1s10;s2s10;s9;s10;s13;s20s22;s8;s8;s12;s12;s3;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21772.inp" -scrdir="/scratch/" chk=000149316.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149316 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 21 22 22 23 18 43 19 44 10 12 28 5 6 7 9 13 8 14 11 16 9 24 25 20 18 19 21 12 15 26 27 17 22 15 29 30 17 31 32 33 34 35 36 23 37 38 39 40 23 41 42 1.4228 0.9725 1.4225 0.972 1.4543 1.4629 1.0203 1.3499 1.3804 1.3912 1.3805 1.3911 1.5145 1.3792 1.4093 1.419 1.5144 1.0933 1.0934 1.3793 1.5421 1.5408 1.5362 1.4941 1.415 1.0938 1.0916 1.419 1.4091 1.4085 1.0844 1.0885 1.4182 1.0867 1.0875 1.0964 1.0919 1.096 1.0923 1.4085 1.0845 1.0967 1.0955 1.0967 1.415 1.087 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 18 19 10 10 12 5 5 6 4 4 9 4 4 8 4 4 11 6 6 6 9 9 24 5 5 8 3 3 3 18 18 19 7 7 12 3 3 3 11 11 26 5 5 17 6 6 15 11 11 14 7 7 17 13 13 16 1 1 1 10 10 33 2 2 2 10 10 35 9 9 23 10 10 10 38 38 39 13 13 23 20 20 22 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 43 44 12 28 28 6 7 7 9 13 13 8 14 14 11 16 16 9 24 25 24 25 25 8 20 20 18 19 21 19 21 21 12 15 15 11 26 27 26 27 27 17 22 22 15 29 29 14 30 30 17 31 31 16 32 32 10 33 34 33 34 34 10 35 36 35 36 36 23 37 37 38 39 40 39 40 40 23 41 41 22 42 42 107.1981 107.7848 110.7176 109.8136 109.2683 110.5206 123.1641 126.3152 110.504 123.1789 126.3171 109.571 118.6332 131.7957 114.8104 116.0144 129.1752 99.8253 111.0713 111.0658 111.0695 111.0714 112.1277 109.579 118.6256 131.7954 108.415 108.419 107.8436 112.5348 110.5103 108.9864 120.9466 120.2857 118.7678 112.297 112.1691 114.2191 105.2345 106.7622 105.491 116.0024 114.8119 129.1857 118.2236 121.3118 120.4646 121.7318 119.9742 118.2937 120.8145 121.0591 118.1247 120.8256 119.9883 119.186 111.6894 107.7831 104.206 111.1803 113.0527 108.568 110.923 107.5442 104.781 111.3936 113.864 107.9396 118.224 121.3152 120.4608 111.2512 111.9237 111.3804 107.1533 107.4843 107.4082 120.2899 120.346 119.364 121.7315 119.2023 119.0662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 43 43 43 44 44 44 12 12 12 28 28 28 10 10 10 28 28 28 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 9 9 4 4 4 14 14 14 4 4 8 8 4 4 16 16 4 4 11 11 6 6 24 24 25 25 5 5 8 8 3 3 3 19 19 19 21 21 21 3 3 3 18 18 18 21 21 21 3 3 3 18 18 18 19 19 19 7 7 7 15 15 15 7 7 12 12 5 5 22 22 5 5 17 17 6 6 29 29 7 7 31 31 9 9 37 37 13 13 41 41 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 20 22 22 22 22 18 18 18 19 19 19 10 10 10 10 10 10 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 8 8 8 8 8 8 14 14 14 14 11 11 11 11 16 16 16 16 9 9 9 9 9 9 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 15 15 15 15 17 17 17 17 22 22 22 22 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 10 33 34 10 35 36 18 19 21 18 19 21 11 26 27 11 26 27 9 13 9 13 8 14 8 14 11 16 11 16 8 20 8 20 17 22 17 22 9 24 25 9 24 25 15 29 15 29 12 15 12 15 17 31 17 31 5 20 5 20 5 20 23 37 23 37 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 38 39 40 38 39 40 38 39 40 3 26 27 3 26 27 14 30 14 30 16 32 16 32 23 41 23 41 11 30 11 30 13 32 13 32 22 42 22 42 20 42 20 42 -178.8504 -56.4447 58.7789 -64.4807 173.4838 58.8061 60.3753 -62.0784 -179.9468 -60.3735 177.1728 59.3044 179.5671 61.2881 -58.6807 -59.3609 -177.6399 62.3913 0.0064 179.9731 -179.9701 -0.0034 -0.0163 -179.9703 179.9593 0.0053 179.9796 -0.0092 0.0069 -179.9819 0.0062 179.971 -179.9593 0.0055 0.007 -179.9691 179.9683 -0.0077 0.0182 -117.2221 117.2584 179.964 62.7237 -62.7958 -0.0121 179.9325 -179.9539 -0.0093 -179.9838 -0.012 0.0032 179.9751 0.0179 179.539 -179.969 -0.4479 -0.0145 -179.9731 117.2271 -62.7314 -117.2505 62.7909 -0.0039 -179.992 179.9516 -0.0365 177.2292 56.791 -65.6229 -62.8572 176.7045 54.2907 59.236 -61.2023 176.3839 -177.0291 -57.268 65.0791 63.0596 -177.1792 -54.8322 -59.8916 59.8696 -177.7834 -60.3447 179.8113 59.5526 57.9979 -61.8461 177.8952 -177.8469 62.309 -57.9497 89.98 -147.719 -35.9337 -89.9923 32.3088 144.094 0.0056 -179.7865 179.9781 0.1859 0.0021 -179.897 179.9741 0.0749 0.0087 -179.9983 -179.9636 0.0294 0.007 179.8025 -179.9381 -0.1426 -0.0149 179.8851 -179.5497 0.3503 0.0055 -179.9947 179.9937 -0.0065 -0.0081 179.9921 179.9988 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13829 LenP2D= 43896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.04D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00204 0.00294 0.00488 0.00665 0.00993 0.01017 0.01295 0.01359 0.01401 0.01511 0.01603 0.01839 0.01847 0.01868 0.01903 0.01922 0.01933 0.01945 0.01948 0.01962 0.02005 0.02040 0.02095 0.02177 0.02182 0.02206 0.02334 0.02360 0.04805 0.04926 0.05273 0.05336 0.05463 0.05558 0.05699 0.05754 0.06026 0.06122 0.06489 0.06584 0.06924 0.08526 0.09357 0.09837 0.11508 0.12479 0.13101 0.13689 0.13817 0.14450 0.15371 0.15623 0.15915 0.15956 0.15987 0.16000 0.16000 0.16001 0.16005 0.16029 0.16080 0.16347 0.17511 0.19737 0.21945 0.22122 0.22570 0.22591 0.23348 0.23932 0.24119 0.24456 0.24590 0.24961 0.25001 0.25452 0.26833 0.27498 0.28887 0.29230 0.30148 0.30246 0.33066 0.33745 0.34055 0.34089 0.34141 0.34215 0.34304 0.34407 0.34429 0.34495 0.34560 0.34570 0.34971 0.35062 0.35100 0.35165 0.35211 0.35436 0.35462 0.35536 0.37039 0.37955 0.40136 0.40461 0.40829 0.40899 0.41562 0.41979 0.42160 0.43113 0.43686 0.43808 0.44466 0.44511 0.45205 0.45456 0.46639 0.47168 0.48408 0.49442 0.50768 0.52393 0.52884 RFO step: Lambda=-1.10302514D-08. 1 2 0.00049041 0.00000016 0.00000008 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D124 D125 D126 D127 2.80326 1.86708 2.75842 1.88940 2.80159 2.80392 1.93803 2.68218 2.68337 2.67292 2.68312 2.67320 2.91722 2.64690 2.72085 2.75659 2.91835 2.09269 2.09260 2.64816 2.95082 2.95030 2.91626 2.87424 2.67321 2.09183 2.11021 2.75169 2.70472 2.71363 2.07019 2.07253 2.64474 2.07216 2.07331 2.09808 2.09899 2.08497 2.10483 2.71697 2.07068 2.09383 2.08177 2.08438 2.66824 2.07171 2.07187 1.93439 1.85210 2.12006 1.98723 1.98513 1.92804 2.14236 2.21277 1.93275 2.14180 2.20864 1.88363 2.03996 2.35959 2.01881 2.00832 2.25605 1.79970 1.95187 1.95140 1.95090 1.95138 1.86088 1.88066 2.04428 2.35825 1.91605 1.90141 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0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 -0.00005 0.00003 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00028 0.00030 0.00027 0.00027 0.00029 0.00026 0.00029 0.00031 0.00028 0.00019 0.00023 0.00020 0.00022 0.00026 0.00022 0.00019 0.00023 0.00020 -0.00018 -0.00016 -0.00015 -0.00019 -0.00017 -0.00016 -0.00020 -0.00018 -0.00017 -0.00038 -0.00036 -0.00035 -0.00038 -0.00036 -0.00035 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00000 0.00002 0.00001 0.00001 0.00003 0.00004 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00001 -0.00004 -0.00003 -0.00009 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00007 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00007 0.00014 0.00010 0.00015 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00003 0.00007 -0.00004 -0.00005 0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00005 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00003 0.00000 -0.00004 0.00000 0.00001 0.00010 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 -0.00003 0.00005 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00010 0.00016 0.00013 -0.00059 -0.00069 -0.00068 0.00028 0.00031 0.00027 -0.00038 -0.00035 -0.00039 -0.00067 -0.00069 -0.00071 -0.00003 -0.00005 -0.00008 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00003 0.00000 -0.00005 -0.00004 -0.00001 -0.00006 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00002 -0.00005 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00003 0.00000 0.00000 0.00006 0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00022 0.00017 0.00018 0.00025 0.00021 0.00022 0.00027 0.00023 0.00023 0.00022 0.00026 0.00027 0.00024 0.00028 0.00029 0.00022 0.00026 0.00028 0.00011 0.00015 0.00011 0.00006 0.00010 0.00006 0.00004 0.00008 0.00003 -0.00019 -0.00014 -0.00017 -0.00020 -0.00014 -0.00018 0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00004 -0.00003 0.00002 -0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 2.80322 1.86709 2.75841 1.88937 2.80156 2.80383 1.93800 2.68218 2.68335 2.67293 2.68311 2.67321 2.91725 2.64690 2.72083 2.75658 2.91838 2.09267 2.09259 2.64816 2.95089 2.95029 2.91623 2.87427 2.67321 2.09183 2.11023 2.75168 2.70472 2.71362 2.07019 2.07253 2.64474 2.07216 2.07331 2.09809 2.09899 2.08497 2.10483 2.71697 2.07068 2.09383 2.08175 2.08439 2.66824 2.07171 2.07187 1.93436 1.85217 2.12021 1.98732 1.98528 1.92805 2.14236 2.21277 1.93275 2.14180 2.20863 1.88363 2.03998 2.35957 2.01881 2.00831 2.25606 1.79968 1.95186 1.95139 1.95089 1.95137 1.86094 1.88067 2.04429 2.35823 1.91602 1.90148 1.88223 1.92248 1.91753 1.92359 2.11517 2.06493 2.10288 1.92430 1.91306 1.96615 1.90610 1.89877 1.85353 2.01134 2.01268 2.25917 2.06477 2.13485 2.08356 2.16511 2.05467 2.06339 2.13271 2.07726 2.07321 2.12985 2.07328 2.08005 1.90608 1.91862 1.90800 1.90536 1.91634 1.90942 1.97691 1.85672 1.92623 1.89335 1.91313 1.89489 2.06572 2.13344 2.08402 1.92929 1.93322 1.91607 1.89491 1.89329 1.89622 2.08543 2.10674 2.09101 2.14963 2.06257 2.07099 3.08645 -1.10672 0.98946 -0.84451 -2.92289 1.30792 1.19190 -0.91467 -3.00247 -1.28523 2.89138 0.80358 -2.85430 1.33009 -0.72955 -0.37646 -2.47526 1.74829 0.00147 -3.13757 3.13742 -0.00163 -0.00217 3.13722 -3.13784 0.00155 -3.13506 0.00198 -0.00007 3.13697 -0.00012 -3.14076 3.13880 -0.00184 0.00088 3.14043 -3.13774 0.00181 0.00197 -2.09672 2.10100 -3.13683 1.04767 -1.03780 -0.00043 3.14153 3.13818 -0.00304 -3.12265 -0.00245 0.02427 -3.13872 -0.00183 -3.13889 3.13446 -0.00260 -0.00112 3.13928 2.09824 -1.04455 -2.10016 1.04023 0.00079 3.14148 -3.13952 0.00117 -3.00873 1.17629 -0.91687 -0.91490 -3.01307 1.17696 1.20735 -0.89082 -2.98398 -2.96586 -0.90868 1.15771 1.21472 -3.01128 -0.94489 -0.90392 1.15326 -3.06353 -1.00263 -3.10372 1.08536 1.08523 -1.01586 -3.10997 -3.07637 1.10572 -0.98839 1.40243 -2.77777 -0.76178 -1.71731 0.38567 2.40167 0.00369 -3.13324 3.12405 -0.01289 -0.00074 3.13896 -3.13994 -0.00024 -0.00077 -3.14155 3.13843 -0.00235 -0.00218 3.13473 3.13905 -0.00722 0.00129 -3.13840 3.13836 -0.00134 0.00009 3.14104 -3.14064 0.00032 -0.00009 -3.14104 3.14070 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.002640 0.000490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.785878e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 21 22 22 23 18 43 19 44 10 12 28 5 6 7 9 13 8 14 11 16 9 24 25 20 18 19 21 12 15 26 27 17 22 15 29 30 17 31 32 33 34 35 36 23 37 38 39 40 23 41 42 1.4834 0.988 1.4597 0.9998 1.4825 1.4838 1.0256 1.4193 1.42 1.4145 1.4198 1.4146 1.5437 1.4007 1.4398 1.4587 1.5443 1.1074 1.1074 1.4013 1.5615 1.5612 1.5432 1.521 1.4146 1.1069 1.1167 1.4561 1.4313 1.436 1.0955 1.0967 1.3995 1.0965 1.0971 1.1103 1.1107 1.1033 1.1138 1.4378 1.0958 1.108 1.1016 1.103 1.412 1.0963 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 18 19 10 10 12 5 5 6 4 4 9 4 4 8 4 4 11 6 6 6 9 9 24 5 5 8 3 3 3 18 18 19 7 7 12 3 3 3 11 11 26 5 5 17 6 6 15 11 11 14 7 7 17 13 13 16 1 1 1 10 10 33 2 2 2 10 10 35 9 9 23 10 10 10 38 38 39 13 13 23 20 20 22 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 43 44 12 28 28 6 7 7 9 13 13 8 14 14 11 16 16 9 24 25 24 25 25 8 20 20 18 19 21 19 21 21 12 15 15 11 26 27 26 27 27 17 22 22 15 29 29 14 30 30 17 31 31 16 32 32 10 33 34 33 34 34 10 35 36 35 36 36 23 37 37 38 39 40 39 40 40 23 41 41 22 42 42 110.8323 106.1174 121.4706 113.8598 113.7395 110.4684 122.748 126.7826 110.7382 122.7161 126.5455 107.9241 116.8814 135.1944 115.6693 115.0681 129.262 103.1151 111.8339 111.8069 111.7783 111.806 106.6208 107.7541 117.1283 135.1175 109.7818 108.9429 107.8464 110.1528 109.865 110.212 121.1904 118.3113 120.4868 110.2553 109.6069 112.6513 109.2117 108.7935 106.2002 115.2417 115.3183 129.4399 118.3032 122.3182 119.3786 124.0519 117.7242 118.2233 122.1949 119.018 118.7866 122.0311 118.7895 119.1793 109.2083 109.9285 109.3222 109.1673 109.8001 109.402 113.2708 106.3825 110.364 108.4748 109.6174 108.5699 118.3573 122.2376 119.405 110.5433 110.7673 109.7797 108.5697 108.4775 108.6442 119.4859 120.7073 119.8067 123.1644 118.176 118.6596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 43 43 43 44 44 44 12 12 12 28 28 28 10 10 10 28 28 28 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 9 9 4 4 4 14 14 14 4 4 8 8 4 4 16 16 4 4 11 11 6 6 24 24 25 25 5 5 8 8 3 3 3 19 19 19 21 21 21 3 3 3 18 18 18 21 21 21 3 3 3 18 18 18 19 19 19 7 7 7 15 15 15 7 7 12 12 5 5 22 22 5 5 17 17 6 6 29 29 7 7 31 31 9 9 37 37 13 13 41 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 20 22 22 22 18 18 18 19 19 19 10 10 10 10 10 10 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 8 8 8 8 8 8 14 14 14 14 11 11 11 11 16 16 16 16 9 9 9 9 9 9 20 20 20 20 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 15 15 15 15 17 17 17 17 22 22 22 22 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 10 33 34 10 35 36 18 19 21 18 19 21 11 26 27 11 26 27 9 13 9 13 8 14 8 14 11 16 11 16 8 20 8 20 17 22 17 22 9 24 25 9 24 25 15 29 15 29 12 15 12 15 17 31 17 31 5 20 5 20 5 20 23 37 23 37 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 38 39 40 38 39 40 38 39 40 3 26 27 3 26 27 14 30 14 30 16 32 16 32 23 41 23 41 11 30 11 30 13 32 13 32 22 42 22 42 20 42 20 176.8353 -63.4195 56.6844 -48.3531 -167.4298 74.9772 68.2751 -52.4245 -172.0442 -73.6166 165.6839 46.0641 -163.501 76.2477 -41.7591 -21.5678 -141.8191 100.1741 0.0837 -179.7682 179.7592 -0.0927 -0.125 179.748 -179.7842 0.0889 -179.6246 0.1136 -0.0042 179.7339 -0.0055 -179.951 179.8395 -0.1061 0.0505 179.9321 -179.7772 0.1045 0.1144 -120.1334 120.3814 -179.725 60.0273 -59.4579 -0.0253 179.9965 179.8033 -0.1749 -178.9132 -0.1392 1.3931 -179.8329 -0.1059 -179.8445 179.5893 -0.1493 -0.0659 179.8655 120.22 -59.8487 -120.3336 59.5978 0.045 179.9947 -179.8816 0.0681 -172.3997 67.3865 -52.5429 -52.4344 -172.6482 67.4224 69.1602 -51.0536 -170.983 -169.9437 -52.0783 66.3161 69.5848 -172.5498 -54.1554 -51.8033 66.0621 -175.5434 -57.4525 -177.8386 62.1804 62.1755 -58.2106 -178.1915 -176.2652 63.3487 -56.6323 80.3642 -159.147 -43.6368 -98.3833 22.1056 137.6158 0.2098 -179.5208 178.9928 -0.7378 -0.0431 179.848 -179.9046 -0.0135 -0.0444 -179.9982 179.817 -0.1368 -0.1236 179.6058 179.8553 -0.4154 0.0752 -179.8154 179.8144 -0.0762 0.0056 179.9693 -179.9456 0.0182 -0.0056 -179.9692 179.9486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:21,23,22,20,14,15,17,16,8,12,18,19,13,9,6,11,7,5,4,10,3,1,2/E:(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44OONC3C3C3C3CC3CC3CC3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s3;s7;s3s11;s5;s6;s11s14;s7;s13s16;s1s10;s2s10;s9;s10;s13;s20s22;s8;s8;s12;s12;s3;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754467 0.000000 3.699192 3.690907 0.000000 7.531806 7.907481 4.498253 0.000000 8.413152 9.072147 5.601512 1.349856 0.000000 8.351075 8.303269 5.037768 1.380376 2.243635 0.000000 6.149198 6.669379 3.314483 1.391163 2.410806 2.472916 0.000000 9.778535 9.813579 6.483590 2.366364 2.366482 1.514486 3.720845 0.000000 9.688532 10.143692 6.671449 2.243494 1.380480 2.317284 3.573611 1.514391 0.000000 2.454465 2.441908 1.454349 5.860834 6.928163 6.441061 4.591543 7.904371 8.057380 0.000000 5.591344 5.594639 2.455753 2.359426 3.634269 2.805005 1.409314 4.292907 4.581005 3.741012 0.000000 4.167059 4.177794 1.462872 3.754713 4.928862 4.297972 2.526653 5.786338 5.998037 2.400084 1.494068 0.000000 8.229041 9.303794 5.890333 2.410945 1.391130 3.573746 2.872180 3.720907 2.472999 7.080125 4.271441 5.299013 0.000000 7.964102 7.493846 4.546093 2.373278 3.528062 1.379249 2.866599 2.642034 3.687858 5.888482 2.466288 3.814820 4.766263 0.000000 6.630526 6.094711 3.289887 2.706985 4.049152 2.392409 2.449452 3.866367 4.614107 4.554372 1.415012 2.503875 5.029339 1.408497 0.000000 5.791632 6.897610 3.680666 2.383344 2.755763 3.703314 1.418951 4.704920 4.123236 4.718944 2.554612 3.079310 2.467209 4.275088 3.808821 0.000000 6.950462 8.267683 5.025340 2.755781 2.383176 4.123175 2.467056 4.704862 3.703298 6.050612 3.814951 4.493827 1.418970 5.043339 4.902402 1.418189 0.000000 1.422807 3.007980 2.431116 6.116705 7.016641 6.945150 4.738492 8.362993 8.278099 1.542141 4.211578 2.842630 6.899575 6.612921 5.317406 4.449808 5.676211 0.000000 3.020599 1.422480 2.430072 6.544104 7.744053 6.892368 5.354851 8.401630 8.771469 1.540798 4.217424 2.860268 8.071975 6.080763 4.684176 5.734085 7.133949 2.563891 0.000000 10.769742 11.406916 7.895555 3.527953 2.373306 3.687900 4.766131 2.641975 1.379286 9.258793 5.887188 7.258423 2.866582 5.048182 5.991255 5.043397 4.275065 9.377416 10.054705 0.000000 2.943573 2.904221 2.417520 6.800542 7.795525 7.354742 5.618554 8.752223 8.889567 1.536243 4.872365 3.738806 7.903867 6.822612 5.583945 5.679988 6.893495 2.529504 2.504856 10.043058 0.000000 9.497383 10.687987 7.263543 3.634185 2.359264 4.580975 4.271249 4.292824 2.805013 8.440355 5.660675 6.707481 1.409132 5.887134 6.326739 3.814953 2.554576 8.203997 9.470346 2.466275 9.200215 0.000000 10.672596 11.643103 8.140992 4.049052 2.706912 4.614119 5.029173 3.866297 2.392438 9.416690 6.326769 7.550518 2.449345 5.991232 6.717496 4.902432 3.808793 9.332586 10.356926 1.408489 10.171282 1.415009 0.000000 10.290280 10.213502 6.829748 3.092424 3.092550 2.163240 4.384978 1.093308 2.163133 8.277880 4.854036 6.326392 4.385039 3.021164 4.298781 5.385723 5.385642 8.874423 8.793209 3.021111 8.972032 4.853938 4.298684 0.000000 10.387708 10.322769 7.181135 3.092658 3.092772 2.163218 4.385505 1.093370 2.163203 8.561875 4.854633 6.327221 4.385577 3.021498 4.299329 5.386385 5.386361 8.991863 8.921142 3.021492 9.515158 4.854614 4.299341 1.814199 0.000000 4.397996 3.821022 2.131660 4.388257 5.639915 4.679906 3.318547 6.185898 6.591659 2.695398 2.070629 1.093807 6.141767 3.932682 2.550168 4.026755 5.422404 3.276672 2.515076 7.899920 4.101527 7.544906 8.304752 6.738799 6.586112 0.000000 3.806223 4.396264 2.154436 3.970335 4.972952 4.753463 2.631857 6.170209 6.163589 2.704619 2.089118 1.091555 5.099743 4.497043 3.306121 2.731749 4.109007 2.506772 3.285059 7.332087 4.121813 6.478370 7.453596 6.832076 6.668133 1.739449 0.000000 3.934028 4.461505 1.020293 4.260452 5.196531 4.982059 3.091887 6.327996 6.326018 2.040116 2.661100 2.041092 5.328892 4.746653 3.672207 3.197537 4.418684 2.627855 3.330461 7.459146 2.604580 6.648748 7.585547 6.639420 7.128101 2.966062 2.465872 0.000000 8.787498 8.039625 5.339392 3.369519 4.395648 2.152429 3.950940 2.959138 4.279052 6.629676 3.446104 4.673564 5.706425 1.084436 2.169951 5.359034 6.090112 7.478229 6.649815 5.565276 7.505550 6.729542 6.660164 3.112123 3.112908 4.618260 5.427512 5.624862 0.000000 6.564788 5.583274 3.350213 3.795463 5.136454 3.371137 3.433921 4.773905 5.650311 4.413818 2.173981 2.702881 6.105528 2.149919 1.088517 4.715658 5.900921 5.370136 4.213505 7.029594 5.415918 7.413070 7.796777 5.111556 5.113353 2.357610 3.631835 3.974092 2.474374 0.000000 4.815881 6.198711 3.300740 3.385891 3.841985 4.634753 2.187581 5.740999 5.209757 4.064639 2.874429 2.834232 3.435356 5.001721 4.268273 1.086727 2.155282 3.537790 5.168290 6.111342 5.040347 4.699946 5.884461 6.401866 6.404745 3.812722 2.234758 2.812693 6.077263 5.013613 0.000000 6.993724 8.633872 5.590511 3.843145 3.379791 5.209983 3.443544 5.736015 4.626009 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4.498326 3.168763 8.393632 6.364671 4.968804 6.043137 7.405594 3.504690 1.103318 10.421444 2.817058 9.801349 10.688052 9.098032 9.331228 2.747059 3.643656 3.543066 6.890871 4.469527 5.455857 7.875270 4.343778 3.808608 0.000000 3.130729 2.121991 2.779274 6.560011 7.704520 7.155389 5.228833 8.670230 8.888667 2.201296 4.272792 2.759496 7.826710 6.498877 5.072455 5.356890 6.693186 2.750437 1.113828 10.103943 3.510046 9.215394 10.219486 9.235517 9.202206 2.482113 2.642875 3.770652 7.184099 4.791639 4.599772 7.036517 3.801209 2.602358 1.800178 0.000000 11.612076 12.594002 8.883348 4.525872 3.425258 4.437848 5.845029 3.084403 2.191496 10.183319 6.925506 8.358849 3.998009 5.765383 6.849416 6.184341 5.442899 10.175311 11.244616 1.095756 10.765923 3.480991 2.194277 3.240317 3.238854 9.050232 8.546095 8.248431 6.159541 7.857741 7.269680 6.136798 9.674326 9.787061 11.318076 11.066667 0.000000 3.496262 3.989423 2.680923 6.290215 7.090207 7.025052 5.221863 8.261763 8.219857 2.193002 4.884150 4.138238 7.034868 6.775094 5.743588 5.089502 6.038317 2.806317 3.516346 9.224813 1.108006 8.215331 9.194443 8.443174 9.191207 4.740716 4.555727 2.392040 7.544451 5.872317 4.557364 6.273616 2.506721 3.771683 3.801932 4.365144 10.164578 0.000000 2.697470 2.637756 3.414819 7.641391 8.537131 8.363945 6.424145 9.712325 9.727268 2.191045 5.869755 4.736301 8.447508 7.946949 6.730549 6.252521 7.306596 2.774415 2.823199 10.781034 1.101623 9.673675 10.728395 9.969567 10.564730 5.065221 4.988729 3.634508 8.671425 6.646687 5.504882 7.447852 2.993775 3.826032 3.244668 3.812405 11.748595 1.794066 0.000000 4.006395 3.190132 2.706006 6.861384 7.910241 7.323226 5.795589 8.688831 8.944767 2.179496 5.014426 4.079193 8.109391 6.730422 5.568350 6.024122 7.181288 3.502766 2.753608 10.102277 1.103008 9.398806 10.278321 8.835312 9.520410 4.259879 4.712187 2.895071 7.317532 5.355426 5.522402 7.575742 3.737430 4.348128 2.574271 3.794935 10.987942 1.794149 1.790840 0.000000 9.118992 10.896921 7.731058 4.669927 3.416681 5.748597 5.090422 5.477684 3.971863 8.566517 6.530157 7.423583 2.202947 7.021790 7.316791 4.303994 2.921815 7.924657 9.811273 3.488509 9.195815 1.096301 2.175876 6.060894 6.059590 8.415312 7.156852 7.099179 7.938688 8.396611 5.030262 2.781776 7.224196 7.518361 10.294979 9.608443 4.365785 8.512625 9.916796 9.828655 0.000000 11.190474 12.668122 9.172609 5.240897 3.828044 5.790694 6.203148 4.878938 3.421748 10.246700 7.555861 8.764653 3.443367 7.190242 7.930584 5.940967 4.761071 9.875988 11.449738 2.181248 10.824952 2.163479 1.096384 5.243418 5.241809 9.641849 8.703433 8.491645 7.860920 9.019354 6.890902 5.025938 9.223120 9.478612 11.750519 11.258585 2.493475 10.125112 11.673786 11.276157 2.482772 0.000000 0.988016 3.565577 4.521094 7.808890 8.436953 8.905045 6.436976 10.189317 9.831405 3.355870 6.292755 5.078719 7.913469 8.791682 7.564249 5.657861 6.486517 2.054064 3.780525 10.708492 3.935686 9.015448 10.313925 10.772353 10.917271 5.594662 4.516704 4.883390 9.729884 7.738884 4.580410 6.222960 2.444988 2.395479 4.857936 3.850832 11.786854 4.236750 3.568849 4.946222 8.976088 11.169373 0.000000 1.844068 0.999829 3.992741 8.223970 9.201334 8.990323 6.845761 10.449458 10.479538 2.586550 6.147807 4.680282 9.068530 8.473848 7.087456 6.612479 7.779525 2.655887 1.985109 11.585090 3.027704 10.360601 11.502070 10.927029 11.128747 4.720155 4.522329 4.699348 9.211476 6.885171 5.669027 7.856311 3.568041 3.194750 2.867742 2.451123 12.599134 3.939167 2.548242 3.583019 10.567300 12.476262 2.642265 0.000000 0.5879269 0.1238867 0.1070599 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= 262 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13810 LenP2D= 43665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.10D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -978.203356600625 -978.319199104491 -0.115842503867 -978.563528787043 -0.244329682551 -978.576726681512 -0.013197894469 -978.583737128384 -0.007010446872 -978.586084819290 -0.002347690906 -978.586138711460 -0.000053892169 -978.586145429326 -0.000006717867 -978.586204186027 -0.000058756701 -978.586204732491 -0.000000546464 -978.586204592452 0.000000140039 -978.586205121731 -0.000000529280 -978.586205139640 -0.000000017908 -978.586205140237 -0.000000000597 -978.586205140369 -0.000000000132 -978.586205140374 -0.000000000005 -978.586205140 16 9.755927122360e+02 -5.983258428201e+03 2.177243837411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31590781e+00 9.14135390e-01 6.69348800e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 1 1 1 -0.038256188 0.001845401 -0.003262944 -0.031513336 -0.013837952 -0.008586887 0.008003241 -0.008623445 0.004353909 -0.038609430 -0.013092928 0.003849429 0.027722952 0.029756873 -0.001879865 0.002554578 -0.033101363 -0.002026915 -0.007256910 -0.009497464 0.000263827 -0.006415621 0.009767787 0.001389494 0.030114539 -0.015290929 -0.004334445 -0.012068022 0.002232616 -0.011963969 -0.012509314 -0.016601416 -0.001769543 0.020107375 -0.013210402 0.010773537 0.011298495 0.007389533 -0.000934722 0.000581739 -0.012590863 -0.000898113 -0.004184140 0.009678420 0.000803700 0.017294869 0.031009305 -0.001540006 -0.032363161 -0.002203140 0.003760938 0.004488114 -0.000796718 0.003753709 -0.000157230 0.000673330 0.005675843 0.011095134 -0.006666092 -0.001652184 -0.006589376 0.003174470 -0.001287881 0.017104227 0.007039757 -0.001733907 -0.005479139 0.018383638 0.001543190 0.005062991 -0.008025038 -0.003479110 0.005688155 -0.008262026 0.001384853 -0.008326272 -0.002695507 -0.002233860 -0.001452176 0.011618488 0.008192469 0.007063218 0.002985180 -0.010309312 0.000281083 -0.007937217 -0.000258454 -0.006133432 -0.000417124 0.000437795 -0.005979746 0.002569400 0.001387424 -0.000400429 0.006102830 0.000302423 0.012282741 0.000781117 -0.009688497 0.014509050 -0.008537405 0.006642012 0.001694772 -0.000844712 -0.005606304 0.015209496 -0.002451822 0.007031232 0.007193547 -0.003246842 -0.001041221 0.005270803 0.005340740 -0.002826017 -0.003872052 0.000974076 0.003427492 0.002632172 -0.005370442 0.000158120 0.001145379 0.006640642 0.000152946 0.004638601 0.003166475 -0.000434810 -0.006179822 0.014394813 0.007548689 -0.005291475 0.017775956 0.004915937 0.038609430 0.011235562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -978.630295800973 -978.630312904728 -0.000017103755 -978.630312636140 0.000000268587 -978.630313069790 -0.000000433650 -978.630313076029 -0.000000006239 -978.630313080425 -0.000000004396 -978.630313080722 -0.000000000298 -978.630313080737 -0.000000000015 -978.630313080758 -0.000000000020 -978.630313081 9 9.736787719632e+02 -5.926690655307e+03 2.150087525190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 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 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13230 0.85959 0.93528 0.91823 1.07587 1.06846 1.30398 0.39264 0.31855 0.49908 1.13233 0.85950 0.94305 0.90758 1.03687 1.06897 1.33945 0.35670 0.27296 0.53707 1.15927 0.83108 0.81861 0.77590 0.93740 1.16796 0.95684 0.16035 0.42272 0.15672 1.17427 0.81354 0.75195 0.45795 0.93457 0.92751 0.78208 0.04089 0.05531 0.21610 1.17428 0.81353 0.75147 0.49174 0.92256 0.93896 0.78085 0.09631 0.02320 0.21744 1.17438 0.81374 0.75506 0.41534 0.88852 0.92704 0.76841 -0.11509 -0.13465 0.18519 1.17431 0.81374 0.74947 0.47447 0.92017 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0.18218 1.17437 0.81406 0.74704 0.58501 0.93401 0.90746 0.77359 0.17009 0.09517 0.24784 1.17424 0.81424 0.72529 0.69896 0.92568 0.93422 0.85169 0.20863 0.24230 0.13518 1.17438 0.81403 0.74991 0.55973 0.90237 0.93633 0.77045 0.08730 0.20654 0.25178 1.17443 0.81416 0.75574 0.51547 0.92576 0.90768 0.76195 0.10133 0.01357 0.24395 0.50487 0.24657 0.50491 0.24667 0.51733 0.25069 0.51481 0.30168 0.49974 0.21658 0.51598 0.24118 0.51568 0.25209 0.51752 0.24986 0.51516 0.25307 0.51516 0.28485 0.51728 0.28139 0.51542 0.25763 0.51848 0.29605 0.51602 0.24101 0.51100 0.30212 0.50700 0.25008 0.50886 0.25472 0.51531 0.24365 0.51597 0.26568 0.48462 0.15379 0.46811 0.16352 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 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 H H H -0.503991 -0.454472 -0.386860 -0.154174 -0.210340 0.322061 0.339966 -0.666932 0.356055 0.262241 0.380144 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-0.000002024 0.000000139 0.000009381 -0.000001588 0.000001549 0.000009946 0.000002258 0.000002219 -0.000003926 0.000000525 0.000000094 -0.000008433 -0.000000534 0.000005225 -0.000004253 -0.000002549 0.000005427 -0.000002938 -0.000004331 -0.000002185 0.000015456 0.000004040 0.000010733 0.000001722 -0.000001701 -0.000005132 -0.000000359 -0.000000789 -0.000005355 0.000003091 0.000003153 -0.000004110 0.000005696 0.000000417 -0.000005837 0.000000035 0.000002606 -0.000002430 -0.000009052 0.000000706 -0.000003958 -0.000006739 0.000001130 0.000005069 -0.000005784 -0.000004396 0.000000121 0.000010520 286.2194999999998 AuxInfo=1/0/N:21,23,22,20,14,15,17,16,8,12,18,19,13,9,6,11,7,5,4,10,3,1,2/E:(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44OONC3C3C3C3CC3CC3CC3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s3;s7;s3s11;s5;s6;s11s14;s7;s13s16;s1s10;s2s10;s9;s10;s13;s20s22;s8;s8;s12;s12;s3;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000149316 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:21,23,22,20,14,15,17,16,8,12,18,19,13,9,6,11,7,5,4,10,3,1,2/E:(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44OONC3C3C3C3CC3CC3CC3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s3;s7;s3s11;s5;s6;s11s14;s7;s13s16;s1s10;s2s10;s9;s10;s13;s20s22;s8;s8;s12;s12;s3;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22750.inp" -scrdir="/scratch/" chk=000149316-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 000149316 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000106 0.000030 0.081144 0.022446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.266317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1824.2940590089 272 636 272 82 82 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 44 44 44 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 0 286.2194999999998 AuxInfo=1/0/N:21,23,22,20,14,15,17,16,8,12,18,19,13,9,6,11,7,5,4,10,3,1,2/E:(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44OONC3C3C3C3CC3CC3CC3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s3;s7;s3s11;s5;s6;s11s14;s7;s13s16;s1s10;s2s10;s9;s10;s13;s20s22;s8;s8;s12;s12;s3;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.693849 0.000000 3.780451 3.785164 0.000000 7.475307 8.143267 4.483460 0.000000 8.231632 9.229811 5.604883 1.419348 0.000000 8.470363 8.766126 5.111755 1.419976 2.332476 0.000000 6.091614 6.808131 3.257453 1.414451 2.487412 2.534224 0.000000 9.815793 10.263118 6.558679 2.397638 2.395444 1.543728 3.779846 0.000000 9.589685 10.439759 6.737821 2.336172 1.419845 2.418666 3.682258 1.544325 0.000000 2.482543 2.523654 1.482538 5.832998 6.848887 6.564719 4.525289 7.994209 8.064213 0.000000 5.774156 5.929239 2.465276 2.416214 3.752413 2.892850 1.439812 4.398957 4.734750 3.853237 0.000000 4.481832 4.454882 1.483770 3.834306 5.061507 4.412868 2.579673 5.918166 6.170424 2.587720 1.520985 0.000000 7.859902 9.249868 5.840241 2.487164 1.414598 3.679376 2.949047 3.777236 2.531606 6.872799 4.381488 5.416134 0.000000 8.239026 8.110417 4.652010 2.403498 3.626582 1.400678 2.902571 2.722731 3.813887 6.123098 2.517549 3.897938 4.873418 0.000000 6.964299 6.702931 3.390278 2.723569 4.136981 2.435423 2.450729 3.952836 4.739752 4.822462 1.414602 2.549052 5.114050 1.435989 0.000000 5.508052 6.789062 3.584294 2.424244 2.803200 3.788795 1.458724 4.765187 4.210362 4.499158 2.619034 3.155497 2.498150 4.348192 3.852819 0.000000 6.484997 8.044120 4.899731 2.805367 2.424499 4.211734 2.502406 4.764932 3.786934 5.740207 3.872073 4.552716 1.456133 5.117287 4.940901 1.399535 0.000000 1.483421 3.120270 2.490620 6.002443 6.788871 6.998835 4.627148 8.335329 8.130444 1.561505 4.359001 3.184918 6.503920 6.817960 5.594743 4.115570 5.182713 0.000000 2.881290 1.459692 2.477517 6.758480 7.902924 7.331406 5.449421 8.840200 9.073386 1.561228 4.492346 3.023653 8.034327 6.660375 5.248679 5.590084 6.913619 2.560380 0.000000 10.554788 11.617104 7.944036 3.631705 2.407128 3.814392 4.877788 2.723147 1.401345 9.203432 6.047803 7.431605 2.903288 5.203210 6.135054 5.116831 4.347145 9.129265 10.288918 0.000000 3.040965 2.937426 2.445762 6.638496 7.582716 7.303012 5.468850 8.653117 8.728765 1.543219 4.878860 3.859410 7.602033 6.874485 5.690879 5.443190 6.547697 2.541162 2.546325 9.820630 0.000000 9.047174 10.593898 7.226712 3.741041 2.404443 4.718734 4.372273 4.382708 2.876223 8.210996 5.797234 6.845403 1.431279 6.030954 6.444553 3.861356 2.610909 7.749988 9.417036 2.506372 8.864314 0.000000 10.282895 11.657413 8.125810 4.145266 2.731665 4.743473 5.121522 3.955845 2.438208 9.238106 6.463286 7.690916 2.455944 6.138012 6.840476 4.942545 3.853579 8.931857 10.412593 1.437760 9.852397 1.411972 0.000000 10.343731 10.697380 6.957908 3.162439 3.160552 2.209307 4.485712 1.107401 2.209139 8.403434 4.996585 6.495035 4.482887 3.117047 4.415396 5.493358 5.493019 8.862169 9.292084 3.115324 8.891838 4.979335 4.416179 0.000000 10.556266 10.913027 7.305017 3.163784 3.161538 2.208935 4.485222 1.107357 2.209452 8.747221 4.993563 6.498220 4.482631 3.113803 4.412046 5.492356 5.491859 9.089183 9.468028 3.114503 9.506695 4.978442 4.415052 1.775979 0.000000 4.925761 4.301675 2.128194 4.556606 5.873128 4.870052 3.455083 6.408602 6.864141 2.995333 2.155637 1.106948 6.361291 4.071396 2.644374 4.189214 5.576253 3.831534 2.868101 8.181315 4.247436 7.790329 8.556650 6.963928 6.869141 0.000000 4.092313 4.487465 2.173647 4.117180 5.175822 4.913714 2.765470 6.344605 6.395748 2.817994 2.157474 1.116673 5.299775 4.599544 3.355455 2.907933 4.261688 2.867676 3.189574 7.565714 4.271544 6.694456 7.662744 7.049903 6.870702 1.778208 0.000000 4.218389 4.583551 1.025559 4.047363 5.049332 4.742366 2.949655 6.082883 6.165253 2.116534 2.509544 2.116258 5.256180 4.481424 3.438200 3.221463 4.401134 2.854121 3.394753 7.313192 2.596925 6.591751 7.466650 6.399353 6.935594 2.941411 2.774638 0.000000 9.127432 8.758404 5.461362 3.422685 4.522023 2.191508 3.996877 3.085894 4.439211 6.914431 3.488656 4.741080 5.841598 1.095498 2.192181 5.443689 6.184965 7.739359 7.323441 5.767141 7.594538 6.909551 6.853787 3.244492 3.240024 4.721705 5.506121 5.338540 0.000000 7.050620 6.363782 3.493186 3.820291 5.233043 3.419938 3.436620 4.877373 5.788074 4.805483 2.155794 2.717853 6.195570 2.180474 1.096737 4.758994 5.938563 5.794651 4.942825 7.188316 5.642081 7.537342 7.931207 5.243368 5.241414 2.376032 3.629112 3.761715 2.492110 0.000000 4.476445 5.939138 3.163768 3.424299 3.899520 4.715491 2.209549 5.805914 5.306458 3.772239 2.906035 2.872858 3.479864 5.061400 4.292175 1.096540 2.153860 3.142804 4.848947 6.195505 4.812515 4.757354 5.935184 6.516191 6.513866 3.923462 2.380294 2.977548 6.142710 5.031271 0.000000 6.378622 8.249559 5.445644 3.902385 3.423274 5.308217 3.487040 5.803968 4.710412 6.050260 4.770569 5.216589 2.205185 6.197851 5.937355 2.158630 1.097149 5.230778 7.256036 5.055123 6.817403 2.897330 4.285645 6.513792 6.511584 6.263763 4.770696 4.969255 7.271892 6.892691 2.462484 0.000000 2.134464 4.061641 2.795531 5.761253 6.374851 6.855237 4.477639 8.075231 7.723995 2.193031 4.502255 3.631223 5.958919 6.859770 5.783103 3.770049 4.643212 1.110254 3.516755 8.621436 2.701363 7.116816 8.325783 8.551737 8.911192 4.472597 3.389994 2.747624 7.829561 6.141495 2.860514 4.596882 0.000000 2.127123 3.613057 2.686298 5.592431 6.370711 6.629679 4.186620 7.964091 7.733190 2.201606 3.972929 2.818447 6.071803 6.489438 5.275115 3.624392 4.724501 1.110737 2.862329 8.731663 3.501000 7.335054 8.527305 8.608428 8.626348 3.474232 2.148856 3.155993 7.441661 5.534734 2.593596 4.786826 1.812656 0.000000 3.930502 2.063127 2.641962 6.838633 8.083627 7.206072 5.644570 8.730056 9.141827 2.178634 4.498326 3.168763 8.393632 6.364671 4.968804 6.043137 7.405595 3.504690 1.103318 10.421444 2.817058 9.801349 10.688051 9.098031 9.331227 2.747059 3.643656 3.543066 6.890871 4.469527 5.455857 7.875270 4.343778 3.808608 0.000000 3.130728 2.121991 2.779274 6.560011 7.704520 7.155389 5.228833 8.670230 8.888666 2.201295 4.272792 2.759496 7.826710 6.498877 5.072455 5.356890 6.693186 2.750437 1.113828 10.103943 3.510046 9.215394 10.219485 9.235516 9.202206 2.482113 2.642875 3.770652 7.184099 4.791639 4.599772 7.036516 3.801208 2.602357 1.800178 0.000000 11.612076 12.594002 8.883348 4.525872 3.425258 4.437848 5.845029 3.084403 2.191495 10.183319 6.925506 8.358849 3.998008 5.765383 6.849415 6.184341 5.442898 10.175311 11.244616 1.095756 10.765922 3.480990 2.194277 3.240318 3.238854 9.050231 8.546095 8.248430 6.159540 7.857740 7.269680 6.136797 9.674326 9.787061 11.318076 11.066667 0.000000 3.496262 3.989424 2.680922 6.290215 7.090207 7.025052 5.221862 8.261763 8.219856 2.193002 4.884150 4.138238 7.034868 6.775094 5.743588 5.089502 6.038317 2.806317 3.516346 9.224813 1.108006 8.215331 9.194442 8.443174 9.191206 4.740716 4.555727 2.392040 7.544450 5.872316 4.557363 6.273616 2.506722 3.771683 3.801932 4.365144 10.164577 0.000000 2.697470 2.637756 3.414819 7.641390 8.537130 8.363945 6.424144 9.712324 9.727267 2.191044 5.869755 4.736300 8.447508 7.946949 6.730549 6.252520 7.306595 2.774415 2.823198 10.781034 1.101623 9.673675 10.728394 9.969566 10.564729 5.065221 4.988728 3.634507 8.671424 6.646687 5.504882 7.447852 2.993774 3.826032 3.244668 3.812404 11.748594 1.794066 0.000000 4.006395 3.190132 2.706006 6.861384 7.910241 7.323227 5.795590 8.688831 8.944767 2.179496 5.014426 4.079193 8.109391 6.730422 5.568351 6.024122 7.181288 3.502766 2.753608 10.102277 1.103009 9.398807 10.278321 8.835312 9.520410 4.259879 4.712187 2.895072 7.317532 5.355426 5.522402 7.575742 3.737431 4.348128 2.574270 3.794934 10.987942 1.794150 1.790840 0.000000 9.118992 10.896922 7.731059 4.669927 3.416681 5.748597 5.090422 5.477685 3.971863 8.566518 6.530157 7.423583 2.202947 7.021790 7.316791 4.303994 2.921815 7.924657 9.811273 3.488509 9.195815 1.096301 2.175876 6.060895 6.059591 8.415312 7.156853 7.099179 7.938688 8.396611 5.030263 2.781776 7.224196 7.518362 10.294979 9.608444 4.365785 8.512625 9.916796 9.828656 0.000000 11.190473 12.668122 9.172609 5.240897 3.828044 5.790694 6.203147 4.878939 3.421748 10.246700 7.555861 8.764652 3.443367 7.190242 7.930583 5.940967 4.761071 9.875988 11.449737 2.181248 10.824951 2.163479 1.096384 5.243419 5.241809 9.641848 8.703433 8.491645 7.860919 9.019354 6.890902 5.025938 9.223120 9.478612 11.750519 11.258584 2.493475 10.125112 11.673786 11.276157 2.482771 0.000000 0.988017 3.565578 4.521094 7.808890 8.436953 8.905046 6.436976 10.189317 9.831405 3.355869 6.292754 5.078719 7.913469 8.791683 7.564249 5.657861 6.486517 2.054064 3.780525 10.708492 3.935686 9.015448 10.313924 10.772353 10.917271 5.594662 4.516704 4.883391 9.729883 7.738884 4.580410 6.222960 2.444987 2.395478 4.857936 3.850832 11.786853 4.236750 3.568850 4.946223 8.976088 11.169372 0.000000 1.844067 0.999829 3.992741 8.223969 9.201334 8.990323 6.845760 10.449458 10.479538 2.586549 6.147806 4.680281 9.068530 8.473848 7.087456 6.612478 7.779524 2.655886 1.985109 11.585090 3.027704 10.360601 11.502069 10.927029 11.128747 4.720155 4.522328 4.699348 9.211476 6.885171 5.669027 7.856311 3.568040 3.194750 2.867742 2.451122 12.599134 3.939168 2.548243 3.583019 10.567301 12.476261 2.642265 0.000000 C20H21NO2 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 0 286.2194999999998 AuxInfo=1/0/N:21,23,22,20,14,15,17,16,8,12,18,19,13,9,6,11,7,5,4,10,3,1,2/E:(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:44OONC3C3C3C3CC3CC3CC3C3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s3;s7;s3s11;s5;s6;s11s14;s7;s13s16;s1s10;s2s10;s9;s10;s13;s20s22;s8;s8;s12;s12;s3;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5879269 0.1238867 0.1070599 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= 16290 NPrTT= 83167 LenC2= 13810 LenP2D= 43665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.10D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -978.292006630458 -978.415765914765 -0.123759284306 -978.611948084831 -0.196182170066 -978.623881263824 -0.011933178994 -978.628694358346 -0.004813094522 -978.630190588994 -0.001496230648 -978.630255136331 -0.000064547337 -978.630260474549 -0.000005338218 -978.630278334197 -0.000017859647 -978.630278747275 -0.000000413078 -978.630278600025 0.000000147249 -978.630278918838 -0.000000318812 -978.630278925510 -0.000000006673 -978.630278925980 -0.000000000470 -978.630278926103 -0.000000000123 -978.630278926098 0.000000000005 -978.630278926 16 9.736789323280e+02 -5.926690909012e+03 2.150087638749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448814. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 7.68D+02 1.61D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.88D+02 2.00D+00. 132 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 9.29D-01 8.74D-02. 132 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 2.26D-04 9.61D-04. 83 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 4.66D-08 2.25D-05. 11 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 4.97D-12 2.90D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 2.68D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 624 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.189 -21.159 260.775 18.915 4.000 127.048 607.264 -52.489 564.306 58.246 14.063 211.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4825.100S 2017-07-30T19:58:47.000+02:00 -18.78246 -18.72377 -13.98219 -9.95328 -9.94122 -9.92869 -9.92538 -9.92107 -9.92073 -9.92028 -9.92025 -9.91971 -9.91944 -9.91767 -9.91729 -9.91303 -9.91261 -9.91210 -9.91152 -9.90973 -9.90601 -9.90570 -9.87494 -0.94480 -0.89565 -0.83052 -0.82286 -0.77452 -0.75504 -0.72962 -0.70516 -0.68595 -0.66561 -0.65524 -0.63805 -0.62089 -0.60519 -0.59146 -0.56866 -0.56698 -0.54139 -0.51475 -0.50407 -0.48403 -0.48068 -0.46566 -0.44686 -0.43271 -0.42720 -0.42416 -0.41749 -0.40993 -0.40583 -0.40300 -0.38915 -0.38801 -0.38188 -0.37677 -0.36734 -0.35656 -0.35257 -0.34967 -0.34801 -0.34128 -0.32622 -0.32518 -0.31859 -0.31718 -0.30903 -0.30509 -0.29835 -0.29292 -0.28790 -0.27720 -0.25395 -0.25109 -0.24324 -0.23199 -0.20306 -0.19657 -0.19289 -0.16689 -0.07700 -0.05995 -0.03713 -0.00829 0.01516 0.02350 0.05276 0.07730 0.08155 0.08230 0.08912 0.09340 0.09813 0.11151 0.11505 0.12101 0.12301 0.12415 0.12896 0.13068 0.13492 0.13898 0.14576 0.15302 0.16083 0.16126 0.16572 0.17074 0.17779 0.17931 0.19031 0.19631 0.19861 0.20727 0.20866 0.21111 0.21187 0.21612 0.22174 0.22664 0.23016 0.23912 0.24829 0.24935 0.25626 0.26190 0.26832 0.27745 0.28210 0.28701 0.29003 0.29898 0.30531 0.30834 0.31331 0.31541 0.32306 0.32722 0.33285 0.33630 0.34371 0.34590 0.34952 0.35248 0.35562 0.35992 0.36523 0.36873 0.37411 0.37908 0.38675 0.39021 0.39671 0.40639 0.40816 0.41464 0.41787 0.42213 0.42494 0.42961 0.43492 0.43804 0.45703 0.46332 0.46437 0.47283 0.48260 0.49454 0.49912 0.50336 0.50811 0.52785 0.53368 0.53873 0.55421 0.55820 0.57663 0.59350 0.59973 0.61172 0.61779 0.62833 0.63051 0.64281 0.65907 0.67471 0.67732 0.68393 0.69355 0.71166 0.71855 0.73744 0.74679 0.76554 0.77282 0.78444 0.80105 0.83026 0.83436 0.84804 0.85318 0.85833 0.90209 0.91591 0.92737 0.93440 0.94511 0.95426 0.96674 0.97309 0.98034 0.99065 0.99789 1.00151 1.02109 1.03437 1.04568 1.07897 1.08873 1.09382 1.10650 1.12015 1.12645 1.13871 1.14367 1.15253 1.16466 1.17253 1.17810 1.18718 1.19491 1.20532 1.22432 1.23835 1.25541 1.27405 1.29334 1.30450 1.33045 1.38108 1.42404 1.43188 1.45287 1.46232 1.54699 1.67019 1.74700 22.27975 22.47427 22.48509 22.51629 22.56796 22.57958 22.59618 22.61562 22.62311 22.63760 22.64210 22.66102 22.67072 22.68850 22.70255 22.72483 22.75475 22.76506 22.80167 22.85932 31.54287 41.46866 41.55179 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 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 H H H -0.504035 -0.454478 -0.386900 -0.154249 -0.210344 0.322166 0.339905 -0.666949 0.356059 0.262464 0.380140 -0.545980 0.544949 -0.457207 -0.445931 -0.438766 -0.464569 -0.347686 -0.350506 -0.448633 -0.710415 -0.452802 -0.214012 0.248562 0.248423 0.231976 0.183494 0.283669 0.242845 0.232218 0.232597 0.231783 0.199975 0.201315 0.226958 0.185467 0.242969 0.186869 0.242900 0.236417 0.241033 0.218344 0.361593 0.368372 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 O O N C C C C C C C C C C C C C C C C C C C C -0.142442 -0.086106 -0.103231 -0.154249 -0.210344 0.322166 0.339905 -0.169964 0.356059 0.262464 0.380140 -0.130510 0.544949 -0.214363 -0.213713 -0.206169 -0.232785 0.053603 0.061919 -0.205663 -0.044230 -0.211768 0.004331 0.00000 1.69955564e+00 -9.48727123e-01 -2.29509289e-01 3.36189497e+02 -2.11586581e+01 2.60774681e+02 1.89151179e+01 3.99953497e+00 1.27047536e+02 -7.0282 -4.9249 -0.0009 -0.0007 -0.0006 2.0359 16.1336 20.4660 34.9272 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7357 19.2283 34.8992 90.0253 99.4107 109.1964 131.3091 153.9507 168.0464 198.1754 198.8444 219.9413 239.1322 250.8222 260.2074 275.2167 280.1980 314.7300 335.8471 371.6736 381.9768 394.2494 419.4549 432.2732 436.4700 451.0071 481.2309 498.7056 505.8758 521.4818 540.9127 574.8905 587.4686 610.6817 627.0241 627.5954 661.2754 684.4696 714.4731 736.2846 751.6645 772.6236 787.0258 822.0795 832.3953 834.4871 888.1669 901.6792 911.2585 932.7140 938.3055 944.1298 957.1602 961.8373 966.6109 971.1899 973.6467 981.3903 988.8071 1008.5119 1014.4989 1034.9808 1085.4967 1096.3206 1129.3784 1137.0267 1146.4214 1151.6939 1156.9706 1160.9727 1177.5022 1187.6908 1196.5253 1209.7132 1224.5932 1234.9538 1241.1890 1252.9842 1265.1787 1278.3280 1324.2304 1331.8791 1349.0352 1379.3408 1380.9289 1395.1882 1397.5416 1405.2338 1413.2448 1421.5097 1425.3204 1442.7537 1443.6910 1457.3676 1463.3981 1476.0920 1480.4402 1486.4806 1496.4669 1508.7638 1517.4468 1594.3736 1603.7181 1628.5789 1645.1264 2878.7672 2921.4877 2941.6737 2980.3157 2990.4499 2991.6924 3003.6448 3036.2085 3065.4319 3079.6033 3116.9215 3118.1374 3121.7421 3124.4846 3135.6771 3141.6371 3147.1483 3154.2663 3401.0950 3489.8121 3583.3725 5.2123 4.2305 5.1301 4.4210 5.0362 3.4831 3.1357 4.4976 2.2429 1.4188 2.9921 2.9987 1.2379 2.6148 2.0394 4.2235 3.8934 2.9551 1.8212 2.2496 4.4428 3.2043 4.1684 3.4330 2.7285 3.2822 5.5771 3.3437 2.9016 4.5830 3.8868 4.9398 4.3206 3.3766 3.6310 1.3610 3.7737 6.2978 2.9055 3.1590 3.5753 1.3149 4.9786 2.5993 1.8392 1.6536 3.4221 1.5782 2.1793 1.4549 1.6827 2.9569 2.5559 1.5581 1.4965 2.2950 1.8769 1.3995 2.8306 5.6774 3.8153 2.3056 2.6194 2.5524 1.1443 1.5372 2.2718 1.4820 1.8233 1.4326 1.2810 1.2520 1.2357 1.6719 1.7384 2.0662 1.8706 1.6953 1.8406 1.5142 1.8844 1.5338 1.6005 1.6748 1.9452 3.0720 1.3010 3.2190 1.1971 3.1966 1.1383 1.7462 1.6832 1.0698 1.0705 1.0851 1.0924 6.2245 3.5956 1.1122 5.5107 7.3273 7.2059 9.4006 8.5670 1.0709 1.0691 1.0545 1.0411 1.0607 1.0875 1.1083 1.0998 1.0934 1.0939 1.0859 1.0993 1.0859 1.0878 1.0923 1.0957 1.0956 1.0980 1.0654 1.0761 1.0670 0.0008 0.0009 0.0037 0.0211 0.0293 0.0245 0.0319 0.0628 0.0373 0.0328 0.0697 0.0855 0.0417 0.0969 0.0814 0.1885 0.1801 0.1725 0.1210 0.1831 0.3819 0.2934 0.4321 0.3780 0.3063 0.3934 0.7610 0.4900 0.4375 0.7343 0.6700 0.9619 0.8785 0.7419 0.8411 0.3158 0.9723 1.7384 0.8739 1.0090 1.1902 0.4625 1.8169 1.0350 0.7508 0.6785 1.5905 0.7560 1.0662 0.7457 0.8729 1.5529 1.3796 0.8493 0.8238 1.2754 1.0483 0.7942 1.6306 3.4022 2.3136 1.4551 1.8185 1.8075 0.8599 1.1709 1.7592 1.1582 1.4380 1.1377 1.0465 1.0406 1.0423 1.4416 1.5360 1.8566 1.6978 1.5682 1.7359 1.4579 1.9469 1.6030 1.7162 1.8774 2.1855 3.5231 1.4971 3.7452 1.4086 3.8058 1.3625 2.1415 2.0670 1.3388 1.3507 1.3930 1.4106 8.1036 4.7441 1.4916 7.4763 10.9743 10.9192 14.6900 13.6609 5.2288 5.3760 5.3762 5.4482 5.5889 5.7345 5.8911 5.9734 6.0537 6.1127 6.2158 6.2975 6.2349 6.2569 6.3278 6.3715 6.3934 6.4367 7.2613 7.7216 8.0723 2.4442 2.0852 0.0684 2.2977 0.9118 1.2203 1.3372 0.3833 6.3571 7.1642 8.5732 0.9527 125.5791 3.1296 3.0684 14.6486 2.0258 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