Gaussian 09 GINC-KIMIK2070 CBGUSER 000224684 EM64L-G09RevD.01 2-Dec-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 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,14,15,17,16,6,13,9,12,5,11,4,10,7,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,10.3,14.3,16.3/rA:45ONNCCCCC3CC3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s5;s1s4;s2;s6;s8s9;s3s7;s8;s10;s3;s3;s12;s13s16;s14;s15;s4;s4;s5;s5;s7;s6;s6;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s1;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3447.inp" -scrdir="/scratch/" chk=000224684.chk nprocshared=4 mem=3GB #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 000224684 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 7 37 4 5 8 11 14 15 7 20 21 6 22 23 9 25 26 11 24 10 12 10 27 28 13 29 30 16 31 17 32 18 33 34 19 35 36 17 38 39 40 41 42 43 44 45 1.4378 0.9737 1.4894 1.4935 1.4416 1.4955 1.5028 1.5007 1.5411 1.1095 1.1214 1.5338 1.1151 1.1085 1.5312 1.1038 1.1128 1.5475 1.1161 1.4157 1.411 1.5039 1.1109 1.1089 1.4016 1.1116 1.1106 1.3931 1.0899 1.3959 1.0889 1.5289 1.1141 1.111 1.5295 1.1143 1.1111 1.3988 1.0883 1.0866 1.0999 1.0954 1.0948 1.0986 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 7 4 4 5 11 11 14 2 2 2 7 7 20 2 2 2 6 6 22 5 5 5 9 9 25 1 1 1 4 4 11 2 2 10 6 6 6 10 10 27 8 8 9 3 3 3 7 7 29 8 8 16 10 10 17 3 3 3 18 18 33 3 3 3 19 19 35 12 12 17 13 13 16 14 14 14 40 40 41 15 15 15 43 43 44 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 37 5 8 8 14 15 15 7 20 21 20 21 21 6 22 23 22 23 23 9 25 26 25 26 26 4 11 24 11 24 24 10 12 12 10 27 28 27 28 28 9 13 13 7 29 30 29 30 30 16 31 31 17 32 32 18 33 34 33 34 34 19 35 36 35 36 36 17 38 38 16 39 39 40 41 42 41 42 42 43 44 45 44 45 45 111.5955 114.3124 114.2963 114.6478 111.0347 111.6084 111.3133 115.8224 108.2509 107.4398 110.6943 108.3085 105.8196 113.4302 105.9564 109.7619 110.0888 110.5105 106.7934 109.6942 110.5308 109.5564 110.5521 110.5272 105.922 111.7836 107.4447 101.9815 112.039 111.5721 111.5259 122.5962 117.8022 119.467 112.345 109.8916 109.6198 108.8129 110.1093 105.8533 121.7735 119.2046 119.0215 108.7264 113.9175 109.7123 108.832 109.6933 105.8876 120.3219 119.6316 120.0446 120.9638 119.5439 119.4915 109.637 108.6919 112.7538 108.8176 110.3652 106.4481 110.1344 107.9071 112.861 108.9794 110.2438 106.5614 120.2809 119.7761 119.9424 119.7458 120.0923 120.1619 110.6414 112.1951 110.9829 107.0324 107.7181 108.0744 110.8432 112.1451 110.9656 107.0769 107.7841 107.8262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 5 5 5 25 25 25 26 26 26 1 1 1 4 4 4 24 24 24 2 2 12 12 2 2 10 10 6 6 27 27 28 28 8 8 9 9 8 8 31 31 10 10 32 32 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 12 12 38 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 4 11 24 7 20 21 7 20 21 6 22 23 6 22 23 10 12 10 12 7 29 30 7 29 30 18 33 34 18 33 34 19 35 36 19 35 36 1 11 24 1 11 24 1 11 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 3 29 30 3 29 30 3 29 30 9 13 9 13 16 31 16 31 8 13 8 13 8 13 17 32 17 32 17 38 17 38 16 39 16 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 13 39 13 39 -52.4209 70.8882 -171.7335 74.2024 -50.754 -164.6123 -60.7116 174.332 60.4737 -95.0477 144.0716 29.109 39.7053 -81.1753 163.8621 127.716 -56.5285 -7.0444 168.7111 -80.1909 41.3563 159.8467 154.9768 -83.476 35.0145 157.0825 38.2492 -79.5281 -77.919 163.2477 45.4703 -74.0233 167.1279 49.6551 161.3 42.4511 -75.0216 -77.0696 162.262 36.4087 46.6213 -74.0471 160.0996 162.2123 41.5438 -84.3095 -59.2341 178.6113 62.2584 59.2889 -62.8657 -179.2186 177.0169 54.8623 -61.4907 45.0202 -76.2791 167.7831 167.162 45.8627 -70.0751 -75.8876 162.8131 46.8753 171.3034 46.6989 -68.7224 -65.5443 169.8512 54.4299 60.3343 -64.2702 -179.6916 -5.5951 174.1648 178.7174 -1.5227 -174.652 4.851 1.241 -179.256 -14.7669 165.4727 107.1481 -72.6123 -137.2535 42.9861 0.8693 -179.4548 -179.3641 0.3118 -0.2802 179.4221 -179.7812 -0.0789 0.0909 -179.9824 -179.5851 0.3415 -55.5306 63.9249 -175.0541 63.2251 -177.3195 -56.2984 179.6853 -60.8593 60.1618 -51.5283 68.0879 -171.2557 66.6624 -173.7213 -53.065 -176.7148 -57.0985 63.5578 -0.3922 179.6812 179.906 -0.0206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12765 LenP2D= 40791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.63D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00292 0.00337 0.00367 0.00381 0.00390 0.00494 0.00579 0.00615 0.00698 0.00955 0.01137 0.01351 0.01438 0.01904 0.02076 0.02100 0.02113 0.02131 0.02141 0.02159 0.02411 0.03359 0.03421 0.03993 0.04124 0.04318 0.04538 0.04622 0.04827 0.05147 0.05257 0.05397 0.05432 0.05442 0.05494 0.05540 0.05650 0.05672 0.05747 0.06175 0.06276 0.07486 0.07762 0.07850 0.09011 0.09143 0.09276 0.09393 0.09449 0.09562 0.10226 0.11977 0.12878 0.12936 0.13000 0.13234 0.15750 0.15849 0.15997 0.15999 0.16002 0.16006 0.16025 0.16042 0.16088 0.16124 0.16240 0.16853 0.19036 0.19209 0.19597 0.20124 0.20360 0.21724 0.22397 0.22945 0.23542 0.24508 0.24729 0.25656 0.26758 0.27789 0.28279 0.28375 0.29224 0.29589 0.29829 0.30508 0.31176 0.31871 0.31980 0.32068 0.32140 0.32159 0.32320 0.32389 0.32422 0.32452 0.32498 0.32569 0.32595 0.32717 0.32796 0.33026 0.33177 0.33283 0.33457 0.33803 0.33882 0.33973 0.34234 0.34318 0.34361 0.34674 0.34911 0.35006 0.35216 0.35425 0.37402 0.38994 0.39623 0.41018 0.43242 0.44789 0.45503 0.46410 0.46799 0.52248 RFO step: Lambda=-1.52074767D-07. 1 2 3 0.00213294 0.00000233 0.00000000 0.00000168 0.00000139 0.00000139 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 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 A84 A85 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 2.80204 1.87581 2.76786 2.79829 2.65827 2.81047 2.82184 2.81611 2.92824 2.09957 2.08798 2.90742 2.10576 2.08938 2.91744 2.08991 2.09027 2.92516 2.08343 2.71660 2.70303 2.87556 2.09877 2.08953 2.66372 2.10936 2.09556 2.66502 2.06938 2.67348 2.07513 2.90992 2.08941 2.11573 2.91069 2.08718 2.11582 2.66931 2.07335 2.06919 2.08556 2.08798 2.08970 2.08662 2.08907 2.08969 1.88781 2.03917 2.11224 2.13161 1.94445 1.97450 1.96728 1.99981 1.89458 1.92225 1.89114 1.88674 1.86450 1.95602 1.91936 1.88335 1.90828 1.91299 1.88229 1.91609 1.90060 1.91081 1.93883 1.91536 1.88166 1.94391 1.92632 1.80390 1.95479 1.90611 1.92299 2.09995 2.11672 2.06650 1.92144 1.89886 1.93396 1.92713 1.92091 1.86064 2.08334 2.08469 2.11510 1.95341 1.95849 1.90028 1.88577 1.89809 1.86494 2.10744 2.10300 2.07270 2.13001 2.06438 2.08878 1.98262 1.87731 1.93381 1.89270 1.91665 1.85548 1.97395 1.87728 1.94144 1.89090 1.91781 1.85761 2.11034 2.07731 2.09550 2.06715 2.10588 2.11012 1.92654 1.96020 1.92016 1.88766 1.89120 1.87602 1.92326 1.95747 1.92513 1.88507 1.89551 1.87553 -1.12075 1.06203 3.11799 1.58110 -0.53509 -2.57074 -1.54159 2.62540 0.58975 -2.75836 1.39836 -0.65057 0.36411 -1.76236 2.47189 -3.04835 0.08779 0.11316 -3.03389 -1.47966 0.64391 2.70468 2.56584 -1.59378 0.46699 2.75583 0.66102 -1.36020 -1.28581 2.90257 0.88135 -1.30097 2.89499 0.86713 2.75644 0.66920 -1.35865 -1.30836 2.80804 0.67297 0.80972 -1.35707 2.79105 2.82428 0.65750 -1.47757 -0.90671 -3.03287 1.19697 1.22609 -0.90008 -2.95341 -2.99725 1.15977 -0.89357 0.98551 -1.12846 3.11456 3.08867 0.97470 -1.06546 -1.11542 3.05380 1.01364 2.85702 0.69216 -1.32604 -1.24960 2.86873 0.85053 0.87582 -1.28904 2.97594 -0.01477 3.13688 3.13212 0.00058 -3.12032 0.03131 0.01593 -3.11563 -0.54048 2.59088 1.55648 -1.59534 -2.67726 0.45410 -0.01743 3.12974 3.13440 -0.00161 -0.01620 3.13503 3.11552 -0.01643 0.01739 -3.13324 -3.12986 0.00270 -1.02896 1.07908 -3.11523 1.05711 -3.11804 -1.02916 3.07780 -1.09735 0.99153 -1.01460 1.08605 -3.10729 1.06479 -3.11775 -1.02791 3.08764 -1.09490 0.99494 -0.00041 -3.13294 3.13145 -0.00109 -0.00007 0.00002 -0.00003 -0.00007 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00004 0.00006 -0.00006 0.00001 0.00004 0.00002 0.00000 0.00000 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0.00028 0.00020 0.00033 0.00030 0.00022 0.00034 0.00035 0.00027 0.00040 0.00011 0.00005 0.00010 0.00010 0.00004 0.00009 0.00005 -0.00001 0.00004 -0.00024 -0.00020 -0.00020 -0.00016 -0.00013 -0.00012 -0.00020 -0.00017 -0.00016 0.00035 0.00036 0.00037 0.00042 0.00043 0.00044 0.00032 0.00032 0.00034 0.00011 0.00006 0.00005 0.00000 -0.00009 -0.00014 -0.00003 -0.00008 0.00012 0.00017 0.00012 0.00017 0.00009 0.00014 0.00004 -0.00003 -0.00001 -0.00008 0.00002 0.00000 0.00007 0.00005 -0.00004 -0.00002 0.00002 0.00005 0.00037 0.00039 0.00039 0.00033 0.00035 0.00035 0.00033 0.00036 0.00035 -0.00014 -0.00017 -0.00016 -0.00011 -0.00013 -0.00013 -0.00012 -0.00014 -0.00014 0.00001 -0.00002 0.00003 0.00001 -0.00021 0.00003 -0.00006 -0.00025 0.00011 0.00011 -0.00008 -0.00004 -0.00010 -0.00006 -0.00001 -0.00006 -0.00006 0.00002 -0.00010 0.00001 0.00001 0.00006 0.00000 0.00007 0.00006 -0.00003 0.00000 0.00001 -0.00005 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00001 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-0.00074 -0.00075 -0.00072 -0.00078 0.00048 0.00060 0.00060 0.00031 0.00044 0.00044 -0.00061 -0.00055 -0.00065 -0.00041 -0.00036 -0.00045 0.00016 0.00002 0.00021 -0.00022 -0.00036 -0.00017 -0.00014 -0.00028 -0.00010 -0.00004 0.00001 0.00004 0.00013 0.00018 0.00020 0.00008 0.00013 0.00016 0.00004 0.00005 -0.00001 -0.00005 -0.00004 -0.00010 0.00001 0.00002 -0.00005 -0.00014 -0.00008 -0.00020 -0.00015 -0.00009 -0.00020 -0.00035 -0.00028 -0.00040 -0.00014 -0.00013 0.00009 0.00010 0.00017 -0.00022 -0.00006 -0.00045 0.00004 0.00003 0.00014 0.00013 0.00015 0.00014 -0.00004 -0.00008 -0.00003 -0.00007 -0.00004 -0.00007 0.00035 0.00032 -0.00006 -0.00002 -0.00002 0.00002 0.00112 0.00136 0.00132 0.00104 0.00128 0.00125 0.00093 0.00117 0.00114 -0.00051 -0.00052 -0.00054 -0.00048 -0.00049 -0.00051 -0.00051 -0.00052 -0.00054 0.00010 0.00006 0.00013 0.00009 -0.00025 0.00004 -0.00009 -0.00026 0.00005 0.00018 -0.00011 -0.00004 -0.00010 -0.00008 -0.00001 -0.00005 -0.00009 0.00001 -0.00010 0.00002 -0.00001 0.00008 -0.00001 0.00008 0.00003 -0.00002 -0.00002 0.00002 -0.00005 0.00002 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00006 0.00003 -0.00002 -0.00003 -0.00008 0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00012 0.00014 -0.00023 0.00007 -0.00021 -0.00017 0.00031 -0.00032 -0.00008 0.00031 -0.00006 0.00007 0.00011 0.00006 0.00002 0.00012 0.00012 -0.00036 0.00004 0.00007 -0.00005 -0.00006 0.00000 0.00005 -0.00001 -0.00003 0.00024 0.00014 -0.00010 -0.00011 -0.00014 -0.00012 0.00025 -0.00014 0.00001 0.00013 -0.00008 -0.00011 0.00002 0.00002 0.00007 0.00008 -0.00015 -0.00007 -0.00008 -0.00005 0.00012 0.00010 -0.00001 0.00001 0.00030 -0.00031 0.00005 -0.00002 -0.00003 0.00025 -0.00011 0.00007 -0.00019 -0.00006 0.00003 -0.00009 0.00012 0.00004 -0.00005 -0.00003 0.00000 0.00011 -0.00012 0.00002 -0.00011 0.00000 0.00011 -0.00008 0.00029 -0.00016 0.00010 -0.00006 -0.00010 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00002 0.00051 0.00054 0.00057 0.00144 0.00179 0.00154 0.00270 0.00305 0.00280 0.00129 0.00108 0.00095 0.00001 -0.00020 -0.00033 -0.00138 -0.00156 -0.00005 -0.00023 -0.00067 -0.00062 -0.00071 -0.00076 -0.00072 -0.00081 0.00087 0.00102 0.00102 0.00071 0.00087 0.00087 -0.00053 -0.00049 -0.00059 -0.00035 -0.00032 -0.00042 0.00045 0.00022 0.00054 0.00008 -0.00014 0.00017 0.00021 -0.00001 0.00030 0.00008 0.00006 0.00014 0.00023 0.00021 0.00029 0.00013 0.00012 0.00020 -0.00019 -0.00015 -0.00021 -0.00021 -0.00017 -0.00022 -0.00019 -0.00015 -0.00021 0.00021 0.00027 0.00017 0.00027 0.00034 0.00024 -0.00003 0.00004 -0.00007 -0.00003 -0.00007 0.00013 0.00010 0.00008 -0.00036 -0.00009 -0.00053 0.00016 0.00020 0.00026 0.00030 0.00024 0.00027 -0.00001 -0.00011 -0.00004 -0.00015 -0.00002 -0.00007 0.00042 0.00037 -0.00010 -0.00003 0.00000 0.00007 0.00148 0.00175 0.00171 0.00137 0.00164 0.00160 0.00126 0.00153 0.00149 -0.00065 -0.00069 -0.00070 -0.00059 -0.00062 -0.00064 -0.00063 -0.00066 -0.00068 0.00011 0.00004 0.00016 0.00010 2.80179 1.87585 2.76777 2.79803 2.65832 2.81065 2.82173 2.81607 2.92813 2.09949 2.08797 2.90736 2.10567 2.08939 2.91734 2.08993 2.09026 2.92524 2.08342 2.71668 2.70306 2.87554 2.09875 2.08955 2.66367 2.10937 2.09552 2.66506 2.06937 2.67348 2.07515 2.90991 2.08939 2.11579 2.91072 2.08716 2.11579 2.66923 2.07338 2.06917 2.08558 2.08796 2.08967 2.08660 2.08909 2.08969 1.88793 2.03932 2.11200 2.13168 1.94424 1.97434 1.96759 1.99948 1.89449 1.92256 1.89108 1.88681 1.86460 1.95608 1.91939 1.88347 1.90840 1.91263 1.88233 1.91616 1.90056 1.91075 1.93883 1.91541 1.88165 1.94388 1.92657 1.80404 1.95469 1.90600 1.92286 2.09984 2.11698 2.06636 1.92145 1.89899 1.93388 1.92702 1.92093 1.86067 2.08341 2.08477 2.11496 1.95333 1.95841 1.90023 1.88589 1.89819 1.86493 2.10745 2.10331 2.07239 2.13006 2.06436 2.08875 1.98287 1.87720 1.93388 1.89251 1.91659 1.85551 1.97386 1.87740 1.94148 1.89085 1.91779 1.85761 2.11045 2.07718 2.09551 2.06704 2.10588 2.11023 1.92645 1.96050 1.92001 1.88776 1.89114 1.87592 1.92326 1.95745 1.92516 1.88506 1.89554 1.87552 -1.12025 1.06256 3.11855 1.58254 -0.53330 -2.56921 -1.53890 2.62845 0.59254 -2.75707 1.39944 -0.64962 0.36411 -1.76256 2.47157 -3.04973 0.08624 0.11310 -3.03411 -1.48033 0.64329 2.70396 2.56508 -1.59450 0.46618 2.75669 0.66204 -1.35918 -1.28509 2.90344 0.88222 -1.30149 2.89449 0.86654 2.75608 0.66888 -1.35907 -1.30791 2.80826 0.67351 0.80980 -1.35721 2.79122 2.82449 0.65748 -1.47727 -0.90663 -3.03281 1.19711 1.22632 -0.89986 -2.95312 -2.99712 1.15988 -0.89337 0.98531 -1.12862 3.11435 3.08847 0.97454 -1.06568 -1.11561 3.05365 1.01343 2.85723 0.69243 -1.32587 -1.24932 2.86907 0.85077 0.87579 -1.28900 2.97588 -0.01480 3.13681 3.13225 0.00068 -3.12023 0.03096 0.01584 -3.11616 -0.54032 2.59107 1.55674 -1.59505 -2.67702 0.45438 -0.01744 3.12963 3.13436 -0.00175 -0.01622 3.13496 3.11594 -0.01606 0.01729 -3.13327 -3.12986 0.00277 -1.02747 1.08083 -3.11352 1.05848 -3.11640 -1.02757 3.07907 -1.09582 0.99302 -1.01525 1.08536 -3.10800 1.06421 -3.11837 -1.02854 3.08702 -1.09556 0.99427 -0.00030 -3.13290 3.13161 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000017 0.009330 0.002133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.940592e-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 R46 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 7 37 4 5 8 11 14 15 7 20 21 6 22 23 9 25 26 11 24 10 12 10 27 28 13 29 30 16 31 17 32 18 33 34 19 35 36 17 38 39 40 41 42 43 44 45 1.4828 0.9926 1.4647 1.4808 1.4067 1.4872 1.4933 1.4902 1.5496 1.111 1.1049 1.5385 1.1143 1.1057 1.5438 1.1059 1.1061 1.5479 1.1025 1.4376 1.4304 1.5217 1.1106 1.1057 1.4096 1.1162 1.1089 1.4103 1.0951 1.4147 1.0981 1.5399 1.1057 1.1196 1.5403 1.1045 1.1196 1.4125 1.0972 1.095 1.1036 1.1049 1.1058 1.1042 1.1055 1.1058 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 7 4 4 5 11 11 14 2 2 2 7 7 20 2 2 2 6 6 22 5 5 5 9 9 25 1 1 1 4 4 11 2 2 10 6 6 6 10 10 27 8 8 9 3 3 3 7 7 29 8 8 16 10 10 17 3 3 3 18 18 33 3 3 3 19 19 35 12 12 17 13 13 16 14 14 14 40 40 41 15 15 15 43 43 44 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 37 5 8 8 14 15 15 7 20 21 20 21 21 6 22 23 22 23 23 9 25 26 25 26 26 4 11 24 11 24 24 10 12 12 10 27 28 27 28 28 9 13 13 7 29 30 29 30 30 16 31 31 17 32 32 18 33 34 33 34 34 19 35 36 35 36 36 17 38 38 16 39 39 40 41 42 41 42 42 43 44 45 44 45 45 108.1638 116.836 121.0224 122.1324 111.4088 113.1307 112.717 114.5805 108.5513 110.1367 108.3542 108.1021 106.8277 112.0716 109.9714 107.9081 109.3364 109.6061 107.8471 109.7838 108.8965 109.4814 111.0867 109.7422 107.8111 111.378 110.3702 103.3556 112.0011 109.2121 110.1794 120.3185 121.2793 118.4015 110.0903 108.7967 110.808 110.4164 110.0601 106.6071 119.3668 119.4441 121.1865 111.922 112.2134 108.8779 108.0464 108.7524 106.8532 120.7474 120.4933 118.7569 122.0406 118.2803 119.6784 113.5959 107.562 110.7993 108.4436 109.816 106.3115 113.0988 107.5601 111.2361 108.3408 109.8826 106.433 120.9137 119.0209 120.0631 118.439 120.658 120.9009 110.3824 112.3113 110.0173 108.1549 108.3579 107.4882 110.1948 112.1546 110.3021 108.0067 108.6047 107.4602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 37 37 37 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 5 5 5 25 25 25 26 26 26 1 1 1 4 4 4 24 24 24 2 2 12 12 2 2 10 10 6 6 27 27 28 28 8 8 9 9 8 8 31 31 10 10 32 32 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 12 12 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 4 11 24 7 20 21 7 20 21 6 22 23 6 22 23 10 12 10 12 7 29 30 7 29 30 18 33 34 18 33 34 19 35 36 19 35 36 1 11 24 1 11 24 1 11 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 3 29 30 3 29 30 3 29 30 9 13 9 13 16 31 16 31 8 13 8 13 8 13 17 32 17 32 17 38 17 38 16 39 16 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 13 39 13 -64.2143 60.8496 178.6475 90.5904 -30.6584 -147.2928 -88.3268 150.4243 33.7899 -158.0424 80.1199 -37.2752 20.8618 -100.9758 141.6291 -174.6575 5.0301 6.4834 -173.8289 -84.7783 36.8932 154.9667 147.0118 -91.3167 26.7568 157.8973 37.8737 -77.9335 -73.6714 166.305 50.4978 -74.5398 165.8705 49.683 157.9322 38.3425 -77.845 -74.9635 160.8888 38.5585 46.3935 -77.7542 159.9156 161.8196 37.6719 -84.6583 -51.9506 -173.7709 68.5816 70.2497 -51.5707 -169.2182 -171.73 66.4497 -51.1978 56.4655 -64.6561 178.4512 176.968 55.8464 -61.0462 -63.9086 174.9697 58.0771 163.695 39.6578 -75.9767 -71.5965 164.3662 48.7317 50.1807 -73.8566 170.5089 -0.8463 179.7298 179.4572 0.0332 -178.7809 1.7942 0.9126 -178.5124 -30.9674 148.4462 89.1799 -91.4064 -153.3955 26.0181 -0.9988 179.321 179.588 -0.0922 -0.9283 179.6238 178.5064 -0.9415 0.9963 -179.5213 -179.3279 0.1546 -58.9549 61.8267 -178.4896 60.5679 -178.6505 -58.9668 176.3452 -62.8733 56.8105 -58.1321 62.2259 -178.0349 61.0081 -178.6339 -58.8947 176.9089 -62.7331 57.0061 -0.0232 -179.5044 179.4189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:18,19,14,15,17,16,6,13,9,12,5,11,4,10,7,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,10.3,14.3,16.3/rA:45ONNCCCCC3CC3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s5;s1s4;s2;s6;s8s9;s3s7;s8;s10;s3;s3;s12;s13s16;s14;s15;s4;s4;s5;s5;s7;s6;s6;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s1;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.193070 0.000000 3.711224 4.239093 0.000000 2.467141 1.489357 3.026849 0.000000 3.185839 1.493477 5.384233 2.506036 0.000000 3.108155 2.530769 5.798527 3.396854 1.533816 0.000000 1.437822 2.567600 2.473274 1.541068 3.232973 3.474963 0.000000 3.899751 1.441580 4.361657 2.462346 2.470703 2.859154 3.074177 0.000000 4.219963 2.987303 6.221036 4.124592 2.505983 1.531163 4.226340 2.551032 0.000000 4.382329 2.506204 5.395989 3.630644 2.836164 2.521296 3.881255 1.415661 1.503864 0.000000 2.407491 3.897882 1.495487 2.561100 4.698372 5.008336 1.547466 4.347633 5.735569 5.259993 0.000000 4.776368 2.442684 4.041500 2.981515 3.759746 4.259961 3.621994 1.411040 3.834564 2.441396 4.508368 0.000000 5.550518 3.768313 6.035394 4.789990 4.227520 3.810304 4.929228 2.429968 2.504221 1.401570 6.147729 2.793846 0.000000 4.295921 4.869032 1.502843 3.963255 5.996436 6.095389 3.134413 4.565047 6.229098 5.317153 2.471520 4.132634 5.654665 0.000000 4.866407 5.471658 1.500730 4.151883 6.626230 7.178328 3.778516 5.714180 7.679028 6.835588 2.478238 5.250562 7.453208 2.479966 0.000000 5.858929 3.727124 4.871651 4.321191 4.888590 5.117325 4.725945 2.432390 4.314418 2.811030 5.519974 1.393086 2.417159 4.568223 6.044121 0.000000 6.196855 4.248319 5.817394 5.074849 5.080571 4.941698 5.290423 2.810816 3.798496 2.434343 6.267362 2.421261 1.395881 5.326688 7.112878 1.398801 0.000000 5.522456 5.295831 2.477952 4.638410 6.603795 6.803740 4.213358 4.709404 6.660384 5.479914 3.774155 3.849470 5.524007 1.528862 3.122461 3.931524 4.831628 0.000000 5.198251 5.425673 2.484323 4.075128 6.550566 7.389753 4.180929 5.949584 8.031731 7.229525 3.089029 5.522674 7.995420 3.801828 1.529515 6.505399 7.687989 4.272938 0.000000 2.653521 2.117627 3.625917 1.109548 2.675643 3.779595 2.194192 3.390720 4.775357 4.507789 2.938668 3.963671 5.753683 4.782264 4.480578 5.338972 6.104433 5.542062 4.083014 0.000000 3.393084 2.115857 2.547912 1.121407 3.429287 4.370408 2.172140 2.708322 4.860130 4.056049 2.650607 2.655541 5.005316 3.578866 3.515933 3.966450 4.978119 3.987080 3.355155 1.779619 0.000000 4.296356 2.095096 6.277408 3.342404 1.115055 2.184222 4.279423 2.863722 2.747987 3.097630 5.713987 4.066445 4.373221 6.891982 7.480144 5.099743 5.228558 7.338119 7.291136 3.430076 4.092658 0.000000 2.939625 2.139778 5.471859 2.571752 1.108468 2.184654 3.269747 3.395454 3.477091 3.897979 4.581426 4.573570 5.297574 6.283403 6.575647 5.805617 6.110351 7.051621 6.352578 2.288843 3.581863 1.785010 0.000000 1.994817 2.719507 2.750969 2.210284 3.408902 3.282561 1.116102 2.686865 3.677251 3.219491 2.215349 3.227681 4.091835 2.852005 4.218775 4.095561 4.471350 3.821773 4.884347 3.110100 2.701599 4.412218 3.752995 0.000000 3.699443 3.478891 6.766734 4.301985 2.181402 1.103808 4.357849 3.918174 2.179336 3.465319 5.845012 5.327675 4.660507 7.099371 8.108759 6.158131 5.885833 7.876013 8.264212 4.484166 5.331301 2.546735 2.498801 4.253732 0.000000 2.231431 2.809000 5.184427 3.205486 2.175690 1.112813 2.804159 3.126239 2.185809 2.920538 4.260434 4.411608 4.127629 5.416128 6.567666 5.276462 5.165884 6.309224 6.925559 3.642463 4.212799 3.103746 2.530581 2.572060 1.769372 0.000000 5.162195 3.555093 7.179640 4.872723 2.889048 2.176230 5.195604 3.177993 1.110882 2.138490 6.723463 4.396119 2.880897 7.241896 8.609960 4.790042 4.177728 7.570441 8.853926 5.416326 5.576078 2.690663 3.856933 4.729118 2.435210 3.089386 0.000000 4.520269 3.922804 6.607974 4.873912 3.461709 2.171281 4.655093 3.360556 1.108933 2.153620 6.089691 4.520936 2.701646 6.406854 8.099077 4.792316 4.053281 6.891862 8.620884 5.572851 5.615050 3.805039 4.321476 3.940148 2.583071 2.439276 1.771111 0.000000 2.544007 4.726720 2.195453 3.504144 5.345707 5.382299 2.177333 5.079190 6.118833 5.784276 1.111586 5.320892 6.607743 2.652995 2.983479 6.204764 6.801363 4.147743 3.845257 3.856924 3.723940 6.420842 5.205665 2.568923 6.134395 4.468921 7.166438 6.290631 0.000000 2.733036 4.230219 2.142532 2.765168 4.931777 5.456306 2.187803 4.964168 6.372090 5.984101 1.110632 5.158207 6.985416 3.408828 2.553456 6.294054 7.126893 4.607867 2.654513 2.713823 2.845843 5.903522 4.585124 3.126893 6.195495 4.779828 7.288977 6.825810 1.773429 0.000000 4.892622 2.644321 3.568328 2.765051 4.113156 4.878869 3.605281 2.167830 4.714997 3.428467 4.213175 1.089855 3.883700 3.937416 4.570554 2.156104 3.408744 3.595522 4.658113 3.628453 2.065567 4.445788 4.729850 3.491286 5.935137 4.964834 5.278681 5.459191 5.154136 4.710914 0.000000 6.180494 4.656033 6.962605 5.717203 4.860045 4.170273 5.736663 3.417393 2.693314 2.157609 6.989027 3.882747 1.088928 6.479290 8.406597 3.401663 2.151938 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9.577885 8.296701 9.022234 9.242225 4.641808 4.926857 3.820081 8.344098 3.101745 2.577367 2.120560 3.594052 6.851989 4.314119 6.804053 1.788503 0.000000 6.216133 6.396979 3.482176 5.847593 7.725941 8.275337 5.085041 5.977140 8.332966 7.024216 4.608813 4.806019 7.063708 2.181695 4.132697 4.918522 6.135992 1.105822 5.396299 6.795972 5.418915 8.508981 7.803942 4.448835 9.333729 7.830363 9.030292 8.911479 4.707351 5.523252 4.084509 8.040460 2.490128 2.504265 3.618142 4.644044 6.887639 4.323599 6.541300 1.791534 1.782700 0.000000 5.583617 4.883252 2.780905 3.807206 6.132742 7.373532 4.277782 5.081471 7.403192 6.391812 3.585300 4.377446 6.970091 4.015001 2.183099 5.213766 6.484219 4.223179 1.104190 4.069023 2.796177 6.219533 6.367281 4.752005 8.249425 7.642247 7.461812 8.409220 4.547853 3.326017 3.478990 8.025439 4.753009 4.621345 2.503644 3.108366 5.566453 5.108457 7.255168 4.098679 3.918478 5.323906 0.000000 4.814451 4.940778 2.842538 3.580071 5.917479 7.341251 3.843170 5.594417 7.713270 6.968523 2.929173 5.247468 7.824144 4.291795 2.208799 6.363592 7.586343 5.056451 1.105490 3.437494 2.946797 5.953229 5.871190 4.647916 8.079764 7.611162 7.763235 8.776095 3.762983 2.171378 4.346200 8.869425 4.910695 4.664458 3.099243 2.575876 4.523903 6.445102 8.483724 5.143115 4.910281 6.108102 1.787746 0.000000 6.368896 6.364301 3.476953 5.091916 7.495555 8.843318 5.261514 6.745281 9.037027 8.100602 4.139828 6.078967 8.735451 4.631520 2.185686 6.930191 8.239442 5.017237 1.105814 5.129575 4.255262 7.547627 7.540971 5.866623 9.656379 9.079703 9.086562 10.067467 4.829521 3.621547 5.104019 9.798683 5.530809 4.835827 2.492193 2.511329 6.176970 6.736660 8.991864 5.246220 4.489805 6.034484 1.794761 1.782840 0.000000 0.5156842 0.2417477 0.1906077 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= 236 236 237 237 237 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12589 LenP2D= 39880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.30D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 239 239 240 240 240 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -808.504365440231 -808.627311300712 -0.122945860481 -808.879378478655 -0.252067177943 -808.882962127990 -0.003583649335 -808.891378693194 -0.008416565204 -808.892066007677 -0.000687314483 -808.892108877191 -0.000042869515 -808.892111001434 -0.000002124243 -808.892116090862 -0.000005089428 -808.892118499296 -0.000002408434 -808.892118159271 0.000000340026 -808.892118662459 -0.000000503189 -808.892118667201 -0.000000004742 -808.892118667725 -0.000000000523 -808.892118667841 -0.000000000116 -808.892118667870 -0.000000000029 -808.892118668 16 8.051558788413e+02 -4.977980713868e+03 1.815873875077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.84618743e-01 4.94726206e-01 2.00012239e-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 45 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015821467 0.013215496 0.022640101 0.000690807 0.005753583 0.017498245 0.012361704 0.002425831 0.015596331 0.004802205 -0.015977801 -0.016205290 -0.004084228 0.001065562 -0.010570821 0.002317746 0.002558859 0.010340701 0.007569199 -0.003962247 -0.000447828 0.005816432 0.011862970 -0.011803789 -0.009706665 0.006756982 0.003443266 -0.002579609 0.003937967 0.001371984 -0.004078355 -0.010839517 -0.008342901 0.004554823 -0.000781757 -0.001572653 -0.001105742 -0.003417630 0.000546995 -0.008123438 0.003071691 -0.006500251 -0.007084449 -0.007677694 -0.006485520 0.007128265 -0.006384643 -0.003613119 -0.007270155 -0.009949530 0.002719418 -0.003660443 -0.002876243 -0.002061923 0.001815815 -0.000947989 -0.003379392 -0.000250874 0.000822658 0.002147689 -0.002759328 0.007367578 0.008195756 -0.000330747 0.001835981 0.004315816 0.001008331 -0.004094738 -0.000877764 0.007065773 0.001071023 -0.008343285 -0.002160408 0.001825321 -0.001481027 -0.002347968 0.000242024 -0.005626498 -0.000066983 0.001086979 0.000347996 -0.000004796 -0.000737007 -0.001291571 -0.000611002 -0.002179761 0.002624212 -0.002790615 -0.001783301 -0.001449381 0.001672187 0.000247029 -0.002632316 -0.004676884 0.000645164 0.003552698 0.005206678 -0.000639199 -0.003100055 0.003688907 0.001732572 0.002065453 -0.001939346 0.005637559 0.000850301 0.000813890 0.001435537 0.004258538 0.006993775 0.010581140 -0.007313031 0.002586162 -0.004375439 -0.002218869 -0.002450584 -0.005799050 0.000750421 -0.001965121 0.002105306 0.000329767 0.006132275 -0.002525471 -0.001005018 -0.001296436 -0.005774706 0.004731949 -0.002833965 -0.002941816 -0.001472071 0.000561457 0.006343714 0.000988720 0.007213177 0.000037016 -0.001521984 0.022640101 0.006017878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.909232450833 -808.909249443402 -0.000016992569 -808.909311089698 -0.000061646296 -808.909311744006 -0.000000654309 -808.909313130992 -0.000001386986 -808.909315050172 -0.000001919180 -808.909315311797 -0.000000261624 -808.909315315431 -0.000000003634 -808.909315315509 -0.000000000078 -808.909315315559 -0.000000000050 -808.909315316 10 8.046672354324e+02 -4.894026192235e+03 1.774033770721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.761619 -14.002576 -13.993520 -9.946770 -9.926483 -9.924907 -9.923103 -9.922370 -9.920974 -9.920672 -9.891407 -9.889264 -9.887697 -9.887468 -9.883294 -9.882654 -9.881080 -9.875392 -9.874183 -0.928335 -0.854261 -0.838484 -0.749313 -0.719964 -0.694301 -0.689184 -0.664996 -0.656626 -0.641850 -0.612665 -0.574649 -0.562616 -0.557183 -0.549622 -0.517791 -0.509366 -0.480273 -0.460039 -0.439003 -0.434943 -0.431937 -0.420345 -0.418190 -0.401095 -0.398337 -0.385064 -0.382794 -0.376192 -0.365074 -0.358688 -0.355910 -0.353252 -0.349490 -0.340751 -0.330764 -0.328313 -0.320536 -0.318564 -0.314102 -0.311499 -0.300648 -0.296490 -0.293757 -0.285916 -0.277928 -0.272816 -0.265670 -0.242315 -0.219842 -0.197061 -0.168787 -0.142304 -0.014178 0.000721 0.032993 0.068059 0.076681 0.083452 0.084253 0.094989 0.101538 0.104319 0.107696 0.112740 0.117860 0.124846 0.126568 0.129605 0.135243 0.139437 0.142807 0.147743 0.148436 0.158152 0.160127 0.166053 0.171016 0.173051 0.176086 0.177523 0.183754 0.187691 0.189484 0.190738 0.195540 0.196144 0.202200 0.208779 0.213521 0.217845 0.221710 0.239832 0.243396 0.251136 0.252902 0.258035 0.268305 0.279006 0.284985 0.291172 0.296394 0.305361 0.308553 0.310124 0.316581 0.321145 0.328201 0.329220 0.338603 0.340289 0.349952 0.366382 0.372021 0.375651 0.382167 0.384512 0.394939 0.397661 0.399398 0.414759 0.417008 0.420984 0.425550 0.433812 0.440077 0.445220 0.446960 0.452527 0.458783 0.460293 0.480061 0.485262 0.490472 0.502670 0.504050 0.519481 0.521410 0.537281 0.562374 0.568931 0.577031 0.604746 0.619110 0.639584 0.643943 0.661948 0.665252 0.704862 0.710937 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1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13238 0.85944 0.94788 0.91624 1.28166 0.97128 1.17561 0.49533 0.21821 0.43399 1.15906 0.83120 0.80332 0.72582 0.92969 0.94466 1.22623 0.07277 0.04414 0.43194 1.15942 0.83089 0.82851 0.77043 1.08876 0.90534 1.00627 0.28863 0.06896 0.17029 1.17429 0.81417 0.73090 0.65657 0.78970 0.95176 0.90510 0.05108 0.25394 0.14729 1.17432 0.81423 0.73251 0.62497 0.87789 0.81932 0.93555 0.08258 0.12819 0.18321 1.17427 0.81425 0.72211 0.63496 0.86363 0.90204 0.90093 0.09438 0.15123 0.17379 1.17450 0.81397 0.74824 0.52845 0.89893 0.78193 0.84648 0.04687 0.12232 0.11417 1.17438 0.81389 0.75983 0.37328 0.92768 0.85058 0.79539 -0.09290 -0.04606 0.20448 1.17425 0.81420 0.72143 0.65707 0.89985 0.87838 0.90006 0.19171 0.12355 0.18248 1.17432 0.81399 0.74812 0.38089 0.88502 0.90958 0.80927 -0.20162 -0.09806 0.21972 1.17435 0.81413 0.73069 0.66002 0.88740 0.81210 0.93186 0.11255 0.09269 0.18561 1.17429 0.81404 0.74458 0.54403 0.93533 0.89813 0.80728 0.15950 0.01642 0.27912 1.17439 0.81404 0.75090 0.56133 0.93013 0.91665 0.76624 0.20777 0.04660 0.25791 1.17436 0.81424 0.73385 0.61872 0.93865 0.84395 0.83786 0.18809 0.04306 0.12770 1.17435 0.81426 0.73423 0.61368 0.82646 0.94042 0.85529 0.11734 0.17566 0.06495 1.17441 0.81409 0.75265 0.54086 0.92111 0.92307 0.75912 0.01847 0.10326 0.25209 1.17436 0.81420 0.74818 0.51892 0.90798 0.92087 0.79179 0.01180 0.12718 0.26619 1.17424 0.81431 0.72516 0.69318 0.92392 0.86904 0.91491 0.22804 0.13660 0.21062 1.17426 0.81434 0.72664 0.68103 0.92269 0.91089 0.87139 0.22462 0.20998 0.14136 0.51439 0.27583 0.51084 0.23922 0.51479 0.28431 0.51430 0.24973 0.51805 0.22925 0.51361 0.28422 0.51210 0.26033 0.51115 0.27599 0.51424 0.26146 0.51009 0.26553 0.51627 0.29916 0.51500 0.22860 0.51748 0.25967 0.51760 0.26545 0.51253 0.29644 0.51777 0.27592 0.51272 0.29926 0.49172 0.18889 0.51733 0.27140 0.51685 0.26335 0.51064 0.24894 0.51259 0.28046 0.50911 0.27689 0.50869 0.26204 0.51283 0.28398 0.50925 0.27856 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.432017 -0.168836 -0.117519 -0.474807 -0.372765 -0.431593 -0.075880 0.239451 -0.542975 0.358771 -0.401410 -0.372727 -0.425964 -0.320470 -0.316629 -0.259139 -0.281474 -0.690011 -0.677193 0.209779 0.249934 0.200904 0.235974 0.252702 0.202166 0.227575 0.212861 0.224302 0.224375 0.184574 0.256399 0.222849 0.216946 0.191032 0.206313 0.188023 0.319390 0.211270 0.219798 0.240415 0.206948 0.214007 0.229268 0.203191 0.212189 0.00000 1.11029808e+00 8.02590012e-01 -2.17717807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8221 2.0400 -0.5534 3.5259 -103.7603 -107.7499 -125.0989 -2.7807 -1.0490 -4.8400 8.4428 4.4531 -12.8959 -2.7807 -1.0490 -4.8400 -59.0463 6.9197 17.2995 -12.7913 4.3150 5.1952 -13.8365 -13.8057 -1.0413 -2.2352 -5022.2641 -2041.4878 -871.6547 156.7773 -215.9929 218.8288 -95.3956 -231.7879 -164.4391 -1177.7509 -1024.6014 -539.6111 -26.1812 -49.8722 26.8373 0 -808.9093153 9.182E-9 2.343E-5 6.2769996,3.3107847,-9.5877843,-2.0673636,-0.779912,-3.5984015 C01 [X(C16H26N2O1)] 1.1102981 0.80259 -0.2177178 @ -0.000011270 -0.000076213 -0.000036678 -0.000061143 0.000108553 0.000031724 -0.000002096 -0.000067118 -0.000012166 0.000010902 -0.000009568 -0.000036655 0.000030661 -0.000052072 -0.000059257 0.000022140 -0.000034436 0.000003342 -0.000057895 0.000059598 0.000052947 0.000069082 -0.000023389 0.000006567 0.000003083 0.000022847 0.000003567 -0.000005496 -0.000009647 -0.000008277 0.000016978 0.000041285 0.000011501 -0.000005665 0.000023227 0.000020425 0.000015305 0.000021640 -0.000004570 -0.000029787 0.000030981 -0.000020427 0.000003728 0.000011425 0.000014054 -0.000038500 0.000007522 -0.000006320 0.000020911 -0.000024124 -0.000015305 0.000018590 -0.000002946 -0.000013768 -0.000009777 0.000003120 -0.000001647 -0.000009495 -0.000003791 0.000024304 0.000008786 0.000020292 0.000014958 0.000006571 -0.000001763 0.000016214 -0.000024977 -0.000002436 0.000024104 -0.000001604 -0.000013757 -0.000009905 0.000004096 0.000007174 0.000000833 -0.000002735 -0.000001978 0.000003345 0.000006639 -0.000012055 -0.000002249 -0.000003497 0.000000839 0.000003296 0.000010375 -0.000007032 0.000011295 0.000000031 -0.000015153 0.000008009 -0.000003063 -0.000040810 -0.000018249 -0.000001765 -0.000000521 -0.000004874 -0.000002973 -0.000015258 -0.000007508 0.000017705 -0.000005179 0.000005272 0.000006824 0.000014895 -0.000008733 -0.000005980 0.000000610 -0.000004340 0.000005674 0.000017954 0.000000658 0.000009799 0.000001519 -0.000008392 -0.000001292 0.000008283 -0.000005360 -0.000007499 0.000005424 -0.000000529 -0.000007015 -0.000022284 0.000020724 -0.000004775 0.000009148 -0.000010360 0.000008699 0.000006736 0.000006238 -0.000001856 0.000007746 0.000005261 0.000003572 0.000010713 0.000006935 236.18399999999986 AuxInfo=1/0/N:18,19,14,15,17,16,6,13,9,12,5,11,4,10,7,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,10.3,14.3,16.3/rA:45ONNCCCCC3CC3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s5;s1s4;s2;s6;s8s9;s3s7;s8;s10;s3;s3;s12;s13s16;s14;s15;s4;s4;s5;s5;s7;s6;s6;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s1;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000224684 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:18,19,14,15,17,16,6,13,9,12,5,11,4,10,7,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,10.3,14.3,16.3/rA:45ONNCCCCC3CC3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s5;s1s4;s2;s6;s8s9;s3s7;s8;s10;s3;s3;s12;s13s16;s14;s15;s4;s4;s5;s5;s7;s6;s6;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s1;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4471.inp" -scrdir="/scratch/" chk=000224684-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224684 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000302 0.000064 0.085907 0.025805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.174715e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1506.4158239118 242 560 242 72 72 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:18,19,14,15,17,16,6,13,9,12,5,11,4,10,7,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,10.3,14.3,16.3/rA:45ONNCCCCC3CC3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s5;s1s4;s2;s6;s8s9;s3s7;s8;s10;s3;s3;s12;s13s16;s14;s15;s4;s4;s5;s5;s7;s6;s6;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s1;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.164280 0.000000 3.791831 4.312426 0.000000 2.504956 1.464687 3.149323 0.000000 3.379736 1.480790 5.554903 2.509241 0.000000 4.393462 2.504398 6.641684 3.820550 1.538538 0.000000 1.482774 2.536655 2.515338 1.549555 3.389063 4.487633 0.000000 4.239431 1.406697 4.605114 2.499564 2.527323 2.856146 3.372318 0.000000 5.525824 2.896122 7.022592 4.356858 2.521601 1.543844 5.255159 2.554917 0.000000 5.317968 2.467190 6.017043 3.814886 2.923421 2.512548 4.674602 1.437561 1.521682 0.000000 2.488487 3.866135 1.487234 2.567947 4.817683 6.006703 1.547929 4.570878 6.689254 5.966557 0.000000 4.714309 2.472692 3.908725 2.906443 3.839364 4.250995 3.509166 1.430381 3.857732 2.463469 4.325745 0.000000 6.495146 3.745847 6.678786 4.956854 4.331980 3.778253 5.717637 2.458803 2.554181 1.409581 6.883515 2.810999 0.000000 4.356525 5.069733 1.493255 4.172414 6.318342 7.164807 3.231818 5.110447 7.512526 6.406786 2.462309 4.242081 6.873420 0.000000 4.952846 5.426654 1.490220 4.148773 6.653145 7.861459 3.777154 5.745004 8.180655 7.163049 2.484730 4.978705 7.784573 2.483803 0.000000 6.030995 3.759321 4.906560 4.315213 4.995463 5.096439 4.838700 2.469305 4.357391 2.835712 5.554324 1.410268 2.429016 4.966249 5.874993 0.000000 6.826717 4.273994 6.237179 5.184580 5.213291 4.925769 5.814461 2.867363 3.866044 2.470698 6.737788 2.455798 1.414746 6.278757 7.251982 1.412537 0.000000 5.631454 5.643600 2.538075 4.981455 7.024708 7.717094 4.366866 5.304777 7.771819 6.466782 3.816380 4.120065 6.623101 1.539866 3.162284 4.416200 5.746923 0.000000 5.356815 5.297970 2.528678 4.019065 6.457922 7.783005 4.188925 5.698804 8.009164 7.079042 3.165494 5.077354 7.762644 3.828412 1.540274 6.022876 7.327740 4.334352 0.000000 2.638790 2.101241 3.776045 1.111046 2.577664 4.084484 2.172509 3.352446 4.775274 4.517742 2.945634 3.924112 5.758208 4.964694 4.526193 5.316797 6.113972 5.893104 4.147268 0.000000 3.418495 2.116696 2.696836 1.104909 3.383290 4.615112 2.164694 2.656283 4.848225 4.042740 2.625109 2.587820 4.979219 3.853993 3.484751 3.914751 4.954423 4.445230 3.191261 1.779330 0.000000 4.122013 2.135791 6.097903 2.949364 1.114318 2.178105 4.101567 3.130624 2.844078 3.417210 5.374960 4.416050 4.790226 7.035825 7.020660 5.540983 5.714015 7.721790 6.582748 2.680323 3.665465 0.000000 2.617321 2.102873 5.473524 2.605172 1.105653 2.175127 3.071699 3.330252 3.479221 3.883398 4.483539 4.495751 5.270369 6.220112 6.588670 5.739661 6.080228 7.136552 6.507050 2.482985 3.659163 1.794259 0.000000 2.041903 2.654777 2.704372 2.177378 3.611637 4.380220 1.102503 3.085474 5.030270 4.298881 2.188381 3.067977 5.182804 2.926314 4.155248 4.251038 5.193400 3.886273 4.785055 3.061978 2.659187 4.503896 3.426856 0.000000 4.976700 3.442459 7.574710 4.647140 2.166169 1.105933 5.305740 3.926163 2.198888 3.482194 6.814523 5.337610 4.670081 8.147517 8.760107 6.168459 5.909607 8.774601 8.617239 4.701292 5.499603 2.442542 2.539933 5.299810 0.000000 4.133999 2.827722 6.515340 4.032872 2.173869 1.106120 4.327402 3.050399 2.181885 2.787822 5.872376 4.281112 3.893355 6.826656 7.850881 5.070854 4.930384 7.396675 7.987971 4.462766 4.874680 3.086935 2.449960 4.007825 1.787443 0.000000 6.068749 3.268858 7.464753 4.641117 2.786846 2.172988 5.771200 3.073939 1.110622 2.174416 7.133228 4.351698 3.092507 8.121536 8.489193 4.858503 4.366380 8.376188 8.115969 4.873154 5.044089 2.654339 3.818578 5.717123 2.498029 3.089861 0.000000 6.346827 3.919146 7.918707 5.382775 3.492098 2.195208 6.151273 3.430193 1.105734 2.166201 7.612740 4.598885 2.683899 8.272568 9.130449 4.849740 4.082553 8.452303 9.032792 5.840241 5.878591 3.844708 4.335200 5.802959 2.559400 2.520239 1.777104 0.000000 2.567967 4.691160 2.170954 3.499867 5.492694 6.590596 2.170844 5.411187 7.411050 6.751266 1.116224 5.188512 7.660835 2.593506 3.038786 6.359899 7.520688 4.116352 3.980302 3.810978 3.708934 6.133693 4.987607 2.599573 7.345183 6.313232 7.940356 8.271539 0.000000 2.861215 4.154252 2.123395 2.711360 4.974730 6.331408 2.174731 5.035962 7.043402 6.433432 1.108924 4.909484 7.437777 3.375563 2.514545 6.193941 7.362898 4.646108 2.735160 2.680925 2.707642 5.322159 4.610947 3.088213 7.046281 6.360142 7.335706 8.039489 1.787008 0.000000 4.340478 2.728918 2.852054 2.567718 4.201838 4.898025 2.955027 2.198824 4.749224 3.464545 3.447621 1.095069 3.905605 3.282195 3.892088 2.161939 3.436093 3.256385 4.093626 3.603622 2.014850 4.766435 4.664141 2.626325 5.965686 4.892315 5.203550 5.564853 4.342281 4.044760 0.000000 7.359111 4.622288 7.767115 5.925515 4.954819 4.122272 6.698207 3.445966 2.738354 2.158588 7.925274 3.909038 1.098114 7.932597 8.881444 3.427209 2.178482 7.659190 8.834078 6.657998 6.011316 5.340047 5.908982 6.155648 4.835418 4.254767 3.187104 2.446993 8.677526 8.470397 5.003601 0.000000 3.770635 4.664015 2.109186 3.962581 5.802106 6.501985 2.820520 4.711755 6.943968 5.922135 2.517893 4.018911 6.430100 1.105666 3.404083 4.782101 5.967078 2.161245 4.626866 4.825054 3.909797 6.642662 5.645589 2.229727 7.468854 6.035663 7.659759 7.631154 2.497911 3.597985 3.239762 7.444454 0.000000 4.833227 6.032056 2.161164 5.030140 7.199174 8.084685 3.931057 6.180644 8.536449 7.483040 2.886094 5.358541 7.972736 1.119595 2.690230 6.069154 7.376269 2.189423 4.203101 5.697833 4.765969 7.913842 6.977846 3.733796 9.024738 7.702637 9.154573 9.293967 2.632435 3.683168 4.391537 9.023488 1.780825 0.000000 5.846960 6.084191 2.105665 4.939229 7.409602 8.519099 4.590545 6.174339 8.693724 7.539609 3.401406 5.191512 7.978123 2.547834 1.104488 5.851441 7.261067 2.697307 2.159392 5.443194 4.169637 7.809022 7.436702 4.765348 9.477018 8.471367 9.028846 9.593976 3.872637 3.592595 4.111770 9.071937 3.618907 2.697632 0.000000 5.124477 6.157354 2.164040 4.793917 7.263268 8.517166 4.195737 6.624289 8.987016 8.056912 2.695006 5.956518 8.752108 2.914443 1.119645 6.903749 8.271639 3.829745 2.190678 5.025915 4.302216 7.638076 7.044077 4.657678 9.358807 8.460711 9.314579 9.941884 2.884427 2.576187 4.876500 9.845544 3.783197 2.695639 1.781340 0.000000 0.992635 3.554638 4.092959 2.709855 3.611215 4.808579 2.025239 4.790878 5.983619 5.885685 2.663763 5.317835 7.134419 4.885749 5.023429 6.690633 7.506971 6.219578 5.237113 2.430983 3.589797 4.120385 2.762823 2.872776 5.261943 4.726461 6.377906 6.868649 2.766701 2.636664 4.891294 7.994095 4.468116 5.276529 6.019823 5.086530 0.000000 6.609506 4.636486 4.854997 4.941083 5.962618 6.153104 5.311894 3.455402 5.454495 3.932829 5.760714 2.166547 3.429245 4.745786 5.673548 1.097172 2.179862 3.885237 5.924215 5.959137 4.376728 6.504815 6.639292 4.704319 7.235953 6.077263 5.935154 5.927988 6.528206 6.430586 2.469419 4.342475 4.727851 5.796108 5.447449 6.717890 7.269496 0.000000 7.866988 5.368937 7.074714 6.254048 6.280151 5.892430 6.836461 3.962317 4.739952 3.459629 7.690026 3.450627 2.186383 6.992850 8.029820 2.186968 1.094968 6.268493 8.136475 7.191361 5.965714 6.759787 7.153734 6.164035 6.831447 5.860659 5.200034 4.778512 8.447642 8.343425 4.339985 2.516824 6.716368 8.062593 7.919262 9.066705 8.571074 2.524516 0.000000 5.572359 5.005119 2.800528 4.567543 6.428618 7.020392 4.223857 4.459219 6.911867 5.537000 4.016247 3.172520 5.592577 2.184712 3.593979 3.329685 4.664398 1.103632 4.467839 5.563821 3.988636 7.108554 6.691100 3.658058 8.106116 6.752554 7.500841 7.563850 4.524398 4.835725 2.434252 6.623212 2.505045 3.108382 3.232283 4.457084 6.207654 2.786599 5.182843 0.000000 6.378835 6.309490 2.852214 5.533457 7.730208 8.523106 5.062318 5.988064 8.514038 7.177517 4.287305 4.741111 7.298947 2.209947 2.924679 4.974773 6.341723 1.104911 4.015455 6.353238 4.832435 8.322354 7.873983 4.754681 9.577885 8.296701 9.022234 9.242225 4.641808 4.926857 3.820081 8.344098 3.101745 2.577368 2.120560 3.594053 6.851989 4.314119 6.804053 1.788503 0.000000 6.216133 6.396979 3.482176 5.847593 7.725941 8.275337 5.085041 5.977140 8.332965 7.024216 4.608813 4.806019 7.063708 2.181694 4.132697 4.918522 6.135991 1.105822 5.396299 6.795972 5.418915 8.508981 7.803941 4.448835 9.333729 7.830362 9.030292 8.911478 4.707352 5.523252 4.084509 8.040460 2.490129 2.504266 3.618142 4.644044 6.887639 4.323599 6.541300 1.791533 1.782699 0.000000 5.583617 4.883252 2.780905 3.807206 6.132742 7.373532 4.277782 5.081470 7.403192 6.391812 3.585299 4.377446 6.970091 4.015001 2.183099 5.213766 6.484219 4.223180 1.104191 4.069022 2.796177 6.219533 6.367280 4.752005 8.249424 7.642247 7.461812 8.409220 4.547853 3.326017 3.478990 8.025439 4.753009 4.621345 2.503644 3.108367 5.566452 5.108457 7.255169 4.098679 3.918479 5.323906 0.000000 4.814451 4.940778 2.842538 3.580071 5.917480 7.341251 3.843170 5.594417 7.713269 6.968523 2.929173 5.247468 7.824144 4.291796 2.208799 6.363592 7.586343 5.056451 1.105490 3.437494 2.946797 5.953229 5.871190 4.647916 8.079764 7.611161 7.763234 8.776095 3.762983 2.171378 4.346200 8.869425 4.910695 4.664458 3.099243 2.575876 4.523903 6.445102 8.483723 5.143115 4.910281 6.108102 1.787745 0.000000 6.368897 6.364301 3.476953 5.091916 7.495556 8.843319 5.261515 6.745281 9.037028 8.100603 4.139828 6.078967 8.735452 4.631520 2.185686 6.930191 8.239442 5.017236 1.105814 5.129575 4.255262 7.547627 7.540970 5.866623 9.656379 9.079703 9.086563 10.067468 4.829521 3.621547 5.104019 9.798684 5.530809 4.835827 2.492193 2.511329 6.176970 6.736660 8.991864 5.246220 4.489805 6.034484 1.794762 1.782840 0.000000 C16H26N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:18,19,14,15,17,16,6,13,9,12,5,11,4,10,7,8,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,10.3,14.3,16.3/rA:45ONNCCCCC3CC3CC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s5;s1s4;s2;s6;s8s9;s3s7;s8;s10;s3;s3;s12;s13s16;s14;s15;s4;s4;s5;s5;s7;s6;s6;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s1;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5156841 0.2417477 0.1906077 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= 13861 NPrTT= 69112 LenC2= 12589 LenP2D= 39880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.30D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 239 240 240 240 240 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -808.530640613089 -808.643117058613 -0.112476445524 -808.884393927510 -0.241276868897 -808.891210508648 -0.006816581138 -808.907822253245 -0.016611744597 -808.909188753340 -0.001366500094 -808.909231728783 -0.000042975444 -808.909237564699 -0.000005835916 -808.909119371313 0.000118193386 -808.909122968159 -0.000003596846 -808.909121787164 0.000001180995 -808.909123393400 -0.000001606236 -808.909123413067 -0.000000019668 -808.909123413391 -0.000000000324 -808.909123413476 -0.000000000085 -808.909123413434 0.000000000042 -808.909123413 16 8.046681514731e+02 -4.894027470594e+03 1.774034371796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197644 IEndB= 197644 NGot= 402653184 MDV= 402530987 LenX= 402530987 LenY= 402471982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.77D+02 1.19D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 9.39D+01 2.26D+00. 135 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.52D-01 4.94D-02. 135 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 7.01D-05 6.97D-04. 63 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.03D-08 7.21D-06. 4 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 5.37D-13 4.98D-08. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 6.17D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 609 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.096 -3.831 218.949 4.652 -6.977 135.047 348.355 -11.910 403.236 11.553 -16.647 221.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6080.200S Sat Dec 2 02:56:27 2017 -18.76160 -14.00253 -13.99347 -9.94677 -9.92647 -9.92492 -9.92309 -9.92236 -9.92097 -9.92066 -9.89140 -9.88925 -9.88769 -9.88747 -9.88329 -9.88265 -9.88108 -9.87540 -9.87418 -0.92832 -0.85425 -0.83847 -0.74931 -0.71996 -0.69430 -0.68918 -0.66500 -0.65663 -0.64185 -0.61266 -0.57465 -0.56261 -0.55718 -0.54962 -0.51779 -0.50936 -0.48027 -0.46003 -0.43900 -0.43493 -0.43193 -0.42034 -0.41818 -0.40109 -0.39833 -0.38506 -0.38280 -0.37619 -0.36507 -0.35868 -0.35591 -0.35325 -0.34949 -0.34075 -0.33076 -0.32831 -0.32054 -0.31856 -0.31410 -0.31150 -0.30065 -0.29649 -0.29375 -0.28592 -0.27793 -0.27281 -0.26567 -0.24230 -0.21983 -0.19706 -0.16876 -0.14229 -0.01417 0.00072 0.03300 0.06808 0.07668 0.08346 0.08426 0.09500 0.10154 0.10435 0.10770 0.11276 0.11789 0.12486 0.12658 0.12961 0.13525 0.13944 0.14283 0.14775 0.14848 0.15815 0.16015 0.16607 0.17103 0.17306 0.17609 0.17754 0.18378 0.18769 0.18950 0.19074 0.19556 0.19614 0.20220 0.20877 0.21352 0.21785 0.22171 0.23984 0.24339 0.25115 0.25291 0.25806 0.26833 0.27908 0.28499 0.29117 0.29642 0.30538 0.30857 0.31014 0.31660 0.32120 0.32824 0.32926 0.33861 0.34033 0.34997 0.36639 0.37203 0.37564 0.38216 0.38453 0.39494 0.39764 0.39941 0.41477 0.41701 0.42100 0.42556 0.43381 0.44013 0.44521 0.44697 0.45257 0.45878 0.46030 0.48007 0.48527 0.49047 0.50271 0.50406 0.51949 0.52142 0.53728 0.56242 0.56892 0.57704 0.60475 0.61913 0.63958 0.64396 0.66196 0.66522 0.70483 0.71094 0.74173 0.75450 0.76977 0.78108 0.80875 0.82535 0.84363 0.85910 0.86771 0.89254 0.89611 0.90853 0.92763 0.93760 0.94152 0.96619 0.96680 0.98718 0.99414 0.99889 1.00563 1.02604 1.03973 1.04606 1.06426 1.08001 1.09253 1.10099 1.10361 1.11977 1.12092 1.12749 1.15399 1.15983 1.16475 1.18118 1.19640 1.20521 1.21604 1.22668 1.23792 1.26025 1.28964 1.32299 1.33416 1.37256 1.37658 1.40452 1.41633 1.44347 1.51334 1.52628 1.59331 1.71810 22.33583 22.48463 22.51323 22.54553 22.56301 22.58700 22.61129 22.62496 22.63370 22.63925 22.65201 22.66954 22.68386 22.71796 22.73328 22.81601 31.53839 31.58573 41.50908 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.432115 -0.169028 -0.117383 -0.475177 -0.372613 -0.431829 -0.075377 0.239567 -0.542673 0.358920 -0.401444 -0.372883 -0.425944 -0.320676 -0.316534 -0.259053 -0.281489 -0.689885 -0.677222 0.209875 0.249986 0.200890 0.235956 0.252547 0.202188 0.227578 0.212759 0.224262 0.224355 0.184559 0.256375 0.222823 0.216986 0.191027 0.206269 0.188038 0.319388 0.211247 0.219785 0.240395 0.206921 0.213987 0.229270 0.203179 0.212191 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 O N N C C C C C C C C C C C C C C C C -0.112728 -0.169028 -0.117383 -0.015316 0.064233 -0.002063 0.177169 0.239567 -0.105652 0.358920 0.007470 -0.116508 -0.203121 0.087337 0.077774 -0.047806 -0.061703 -0.028582 -0.032581 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