Gaussian 09 GINC-KIMIK2064 CBGUSER 000128610 EM64L-G09RevD.01 2-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 367.19480959999976 0 1 AuxInfo=1/0/N:15,26,23,13,14,11,12,21,24,20,25,19,17,18,16,22,27,3,2,1,9,10,8,5,6,7,4/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.4,24.1,26.1,27.1/rA:45FFFO1O1OO1N4NNCCCCCC3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;;;s8;s8;s9s11;s9s12;s8;s9;s1s16;s10s17;s2s16;s18;s19s20;s5s20;s10;s10;s22s24;s3s23;s6s7s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s21;s23;s23;s24;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23274.inp" -scrdir="/scratch/" chk=000128610.chk nprocshared=4 mem=3GB #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 000128610 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 19 19 19 16 16 16 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 19 20 20 21 22 23 23 23 24 24 25 26 26 17 19 26 8 22 27 45 27 11 12 15 13 14 16 18 23 24 13 28 29 14 30 31 32 33 34 35 36 37 38 17 19 18 20 21 21 22 39 25 26 40 41 25 42 27 43 44 1.342 1.3406 1.3604 1.3706 1.2249 1.35 0.981 1.2187 1.5128 1.5125 1.5038 1.4684 1.4659 1.3998 1.4145 1.4617 1.3833 1.5243 1.0964 1.0956 1.5248 1.0957 1.0965 1.0974 1.0947 1.0968 1.0965 1.0934 1.0934 1.0929 1.3988 1.3906 1.4064 1.4141 1.3913 1.4016 1.4872 1.0865 1.4831 1.5152 1.0922 1.0994 1.3377 1.0859 1.4633 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 4 4 4 11 11 12 13 13 14 18 18 23 8 8 8 13 13 28 8 8 8 14 14 30 9 9 9 11 11 32 9 9 9 12 12 34 8 8 8 36 36 37 9 9 17 1 1 16 10 10 17 2 2 16 18 18 21 19 19 20 5 5 20 10 10 10 26 26 40 10 10 25 22 22 24 3 3 3 23 23 43 6 6 7 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 45 11 12 15 12 15 15 14 16 16 23 24 24 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 17 19 19 16 18 18 17 20 20 16 21 21 21 22 22 20 39 39 20 25 25 26 40 41 40 41 41 25 42 42 24 27 27 23 43 44 43 44 44 7 25 25 112.0703 110.5277 110.4938 108.2172 108.6233 109.476 109.4889 116.0205 117.6572 119.5906 119.913 119.3918 120.6952 111.9897 106.4639 106.5902 111.0278 111.0463 109.5197 112.0771 106.6631 106.3605 111.0763 110.9915 109.4655 110.3552 108.7459 112.7309 110.1723 108.1547 106.6099 110.3634 111.1319 110.0026 107.6942 108.9739 108.6073 107.5197 107.5155 108.4161 110.5996 111.3048 111.309 119.9092 119.7854 120.3053 117.3625 121.2603 121.3773 123.2761 119.5732 117.1507 120.6025 119.573 119.8245 121.4802 119.8686 118.6512 119.8621 118.7715 121.3664 121.4966 121.3484 117.1551 110.0938 114.3148 108.3033 113.6174 106.9007 102.9773 126.1105 112.8568 121.0327 117.9006 123.6038 118.4956 109.0315 107.8268 107.7554 112.4478 110.8466 108.7798 125.7527 109.6668 124.5806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 4 4 4 12 12 12 15 15 15 4 4 4 11 11 11 15 15 15 4 4 4 11 11 11 12 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 23 23 24 24 18 18 18 24 24 24 18 18 23 23 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 19 19 9 9 17 17 1 1 16 16 10 10 17 17 2 2 16 16 18 18 22 22 18 18 21 21 5 5 20 20 10 10 10 40 40 40 41 41 41 10 10 42 42 22 22 24 24 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 23 23 23 23 23 23 24 24 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 26 25 25 25 25 27 27 27 27 7 25 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 36 37 38 36 37 38 36 37 38 11 32 33 11 32 33 12 34 35 12 34 35 17 19 17 19 17 20 17 20 26 40 41 26 40 41 25 42 25 42 9 32 33 9 32 33 9 32 33 9 34 35 9 34 35 9 34 35 1 18 1 18 2 21 2 21 10 20 10 20 21 22 21 22 20 39 20 39 19 39 19 39 5 25 5 25 24 27 24 27 3 43 44 3 43 44 3 43 44 22 27 22 27 6 7 6 7 -0.0001 179.9851 -64.3301 174.1458 57.2997 57.0478 -64.4762 178.6776 176.5595 55.0354 -61.8107 64.4003 -57.3672 -174.1362 -56.9985 -178.766 64.465 -176.502 61.7304 -55.0385 -59.5596 59.5521 179.9975 60.9684 -179.9199 -59.4745 179.946 -60.9423 59.5031 52.0979 -68.8546 173.1458 -156.7128 82.3347 -35.6649 -52.0055 -171.4138 68.272 157.3926 37.9844 -82.3299 59.9552 -120.0016 -149.9141 30.1291 0.0351 -179.9684 -179.8484 0.1481 -89.9928 39.3091 153.4519 89.8892 -140.8089 -26.6661 -0.1464 179.9458 179.971 0.0632 -54.0466 66.0511 -177.784 64.8145 -175.0878 -58.9229 -173.0801 -52.9824 63.1825 53.9465 175.4169 -66.9469 173.1511 -65.3786 52.2576 -64.8171 56.6533 174.2895 0.0334 -179.9573 179.9899 -0.0008 -0.0442 179.9458 179.9992 -0.0108 0.0235 -179.9731 -179.9861 0.0173 179.9804 -0.0283 -0.0229 179.9684 179.9953 0.0106 0.0052 -179.9795 0.0121 179.9964 -179.9793 0.005 179.9635 -0.0976 -0.0449 179.894 -179.9547 0.0323 0.1063 -179.9066 -59.6416 59.8901 -178.1011 170.6802 -69.7881 52.2207 57.7873 177.319 -60.6722 0.0138 -179.9739 179.9147 -0.073 -29.9689 150.0165 150.018 -29.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 270 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= 19701 NPrTT= 102096 LenC2= 15907 LenP2D= 49394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.80D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00271 0.00320 0.00414 0.00605 0.00654 0.00915 0.01112 0.01188 0.01396 0.01589 0.01636 0.01740 0.01907 0.01978 0.02039 0.02103 0.02139 0.02167 0.02269 0.02346 0.02364 0.02427 0.02632 0.03044 0.03413 0.04246 0.04339 0.04575 0.04737 0.04984 0.05064 0.05192 0.05495 0.05631 0.05649 0.05959 0.06024 0.06169 0.06219 0.06273 0.06352 0.06991 0.07511 0.07650 0.07981 0.08694 0.08918 0.09075 0.09395 0.09587 0.12231 0.12856 0.13777 0.15316 0.15710 0.15966 0.15995 0.16001 0.16009 0.16127 0.16171 0.16412 0.17623 0.21386 0.21918 0.22321 0.22770 0.23291 0.23569 0.24331 0.24587 0.24882 0.24958 0.24999 0.25003 0.25069 0.25400 0.26612 0.28434 0.29347 0.29782 0.29859 0.29958 0.30805 0.31569 0.32863 0.33165 0.33768 0.33835 0.33981 0.34029 0.34077 0.34136 0.34173 0.34192 0.34228 0.34357 0.34421 0.34432 0.34453 0.34496 0.34757 0.35104 0.35252 0.35314 0.35701 0.36118 0.36635 0.39281 0.41076 0.41619 0.42667 0.43565 0.44313 0.46166 0.46768 0.48725 0.50226 0.51283 0.51716 0.54160 0.55011 0.55216 0.55849 0.56777 0.68801 0.90130 0.94136 RFO step: Lambda=-2.01189434D-07. 1 2 3 0.00150084 0.00000160 0.00000000 0.00000133 0.00000045 0.00000045 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 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 D122 D123 D124 D125 D126 2.70127 2.66593 2.76275 2.70188 2.40380 2.62564 1.88443 2.38812 2.92220 2.91956 2.86639 2.79890 2.80109 2.62878 2.68852 2.81462 2.60154 2.89695 2.08908 2.08173 2.90524 2.08215 2.09103 2.09440 2.07595 2.07715 2.08989 2.07840 2.07829 2.09026 2.69187 2.70995 2.68470 2.70781 2.61617 2.67707 2.83478 2.06866 2.78221 2.88980 2.07735 2.08346 2.62741 2.06711 2.80695 2.08348 2.08806 1.88197 1.91245 1.91494 1.91168 1.89217 1.91608 1.91640 1.96195 2.16106 2.15720 2.15731 2.08094 2.04155 1.88326 1.91746 1.83900 1.94857 1.93264 1.93889 1.90521 1.84238 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0.00000 -0.00011 -0.00023 0.00014 0.00001 0.00031 0.00019 0.00005 -0.00007 -0.00016 -0.00006 -0.00004 0.00006 0.00079 0.00054 0.00067 0.00042 -0.00064 -0.00043 -0.00038 -0.00017 -0.00219 -0.00223 -0.00237 -0.00266 -0.00269 -0.00283 -0.00233 -0.00236 -0.00250 -0.00010 -0.00028 -0.00009 -0.00028 -0.00340 -0.00284 -0.00320 -0.00265 2.70113 2.66568 2.76267 2.70184 2.40365 2.62549 1.88443 2.38828 2.92225 2.91943 2.86635 2.79896 2.80102 2.62887 2.68869 2.81449 2.60142 2.89684 2.08908 2.08176 2.90520 2.08217 2.09106 2.09448 2.07597 2.07730 2.08982 2.07841 2.07828 2.09028 2.69194 2.71001 2.68466 2.70779 2.61623 2.67700 2.83500 2.06867 2.78220 2.88987 2.07743 2.08350 2.62753 2.06713 2.80696 2.08348 2.08807 1.88222 1.91258 1.91487 1.91171 1.89216 1.91604 1.91637 1.96204 2.16109 2.15725 2.15708 2.08097 2.04184 1.88315 1.91739 1.83914 1.94884 1.93267 1.93864 1.90550 1.84234 1.91016 1.92283 1.94774 1.93214 1.93354 1.89370 1.93552 1.86405 1.92554 1.90971 1.90895 1.93094 1.92869 1.90842 1.87986 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3.04413 -1.12216 0.94732 -1.08531 1.03159 3.10107 0.08834 -3.09820 -3.04936 0.04728 0.03928 -3.13924 -3.10622 -0.00156 -0.07273 3.03732 3.11562 -0.05752 3.13323 -0.01092 0.02109 -3.12306 3.07323 -0.02478 -0.03115 -3.12916 0.02055 3.12027 -3.11864 -0.01892 3.11698 -0.01118 -0.02712 3.12791 -3.11222 0.02113 0.01496 -3.13487 -1.20128 0.86803 3.03478 2.92744 -1.28644 0.88031 0.87266 2.94197 -1.17447 0.00382 -3.13048 -3.13827 0.01062 0.11446 -3.03816 -3.03496 0.09560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000019 0.009395 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.738840e-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 R47 1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 19 20 20 21 22 23 23 23 24 24 25 26 26 17 19 26 8 22 27 45 27 11 12 15 13 14 16 18 23 24 13 28 29 14 30 31 32 33 34 35 36 37 38 17 19 18 20 21 21 22 39 25 26 40 41 25 42 27 43 44 1.4295 1.4108 1.462 1.4298 1.272 1.3894 0.9972 1.2637 1.5464 1.545 1.5168 1.4811 1.4823 1.3911 1.4227 1.4894 1.3767 1.533 1.1055 1.1016 1.5374 1.1018 1.1065 1.1083 1.0985 1.0992 1.1059 1.0998 1.0998 1.1061 1.4245 1.434 1.4207 1.4329 1.3844 1.4166 1.5001 1.0947 1.4723 1.5292 1.0993 1.1025 1.3904 1.0939 1.4854 1.1025 1.105 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 27 4 4 4 11 11 12 13 13 14 18 18 23 8 8 8 13 13 28 8 8 8 14 14 30 9 9 9 11 11 32 9 9 9 12 12 34 8 8 8 36 36 37 9 9 17 1 1 16 10 10 17 2 2 16 18 18 21 19 19 20 5 5 20 10 10 10 26 26 40 10 10 25 22 22 24 3 3 3 23 23 43 6 6 7 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 45 11 12 15 12 15 15 14 16 16 23 24 24 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 17 19 19 16 18 18 17 20 20 16 21 21 21 22 22 20 39 39 20 25 25 26 40 41 40 41 41 25 42 42 24 27 27 23 43 44 43 44 44 7 25 25 107.829 109.5756 109.718 109.5312 108.4135 109.7835 109.8018 112.4113 123.8197 123.5986 123.6049 119.2291 116.9722 107.903 109.8625 105.367 111.6448 110.7322 111.0904 109.1606 105.5608 109.4404 110.1811 111.6007 110.7065 110.7652 108.516 110.8945 106.8219 110.3037 109.4286 109.3556 110.6364 110.5012 109.3661 107.688 109.236 107.0402 107.0002 111.6444 108.9437 110.9952 111.038 122.8241 123.2628 113.9126 115.2576 119.5726 125.1208 124.5794 118.1358 117.2615 117.8125 118.6348 123.5195 119.4242 123.4076 117.1681 120.6765 121.6782 117.6001 120.0857 126.2085 113.7005 113.1871 110.1319 107.1507 109.6666 108.568 107.9658 125.689 116.2075 118.1034 119.8116 126.072 114.1149 108.513 107.141 107.2787 112.8263 110.3605 110.4957 121.3348 114.523 124.1388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 45 45 4 4 4 12 12 12 15 15 15 4 4 4 11 11 11 15 15 15 4 4 4 11 11 11 12 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 23 23 24 24 18 18 18 24 24 24 18 18 23 23 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 19 19 9 9 17 17 1 1 16 16 10 10 17 17 2 2 16 16 18 18 22 22 18 18 21 21 5 5 20 20 10 10 10 40 40 40 41 41 41 10 10 42 42 22 22 24 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 27 27 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 23 23 23 23 23 23 24 24 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 26 25 25 25 25 27 27 27 7 25 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 36 37 38 36 37 38 36 37 38 11 32 33 11 32 33 12 34 35 12 34 35 17 19 17 19 17 20 17 20 26 40 41 26 40 41 25 42 25 42 9 32 33 9 32 33 9 32 33 9 34 35 9 34 35 9 34 35 1 18 1 18 2 21 2 21 10 20 10 20 21 22 21 22 20 39 20 39 19 39 19 39 5 25 5 25 24 27 24 27 3 43 44 3 43 44 3 43 44 22 27 22 27 6 7 6 0.3344 179.6911 -59.4907 178.5822 58.842 60.2317 -61.6954 178.5644 -179.8217 58.2512 -61.489 58.7074 -59.709 -178.8859 -60.9258 -179.3421 61.4809 179.139 60.7227 -58.4543 -58.9393 57.7253 179.4063 61.4186 178.0832 -60.2357 -179.4841 -62.8195 58.8616 59.2789 -57.6822 -177.9031 -125.3211 117.7178 -2.5031 -58.375 -178.8964 59.9947 126.2132 5.6918 -115.4172 40.8548 -139.4101 -144.252 35.4831 -5.298 176.5088 179.9203 1.7271 -75.727 47.4319 164.6217 99.1635 -137.6775 -20.4878 -1.612 178.4163 -176.7362 3.2921 -59.143 58.8557 177.6969 61.6764 179.6751 -61.4837 -173.9804 -55.9818 62.8594 58.968 -179.7383 -61.1416 174.4534 -64.2529 54.3438 -62.1321 59.1616 177.7583 5.0421 -177.5274 -174.7157 2.7149 2.2806 -179.8502 -177.9628 -0.0937 -4.1752 174.0324 178.4967 -3.2957 179.5268 -0.6127 1.2003 -178.9392 176.0651 -1.4306 -1.7875 -179.2833 1.1864 178.7817 -178.6827 -1.0875 178.5445 -0.6714 -1.5921 179.1921 -178.2806 1.2357 0.8785 -179.6052 -68.7026 49.8624 174.0154 167.8819 -73.5531 50.5999 50.133 168.698 -67.1489 0.2246 -179.3471 -179.8042 0.6242 6.7529 -173.911 -173.7069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.19480959999976 AuxInfo=1/0/N:15,26,23,13,14,11,12,21,24,20,25,19,17,18,16,22,27,3,2,1,9,10,8,5,6,7,4/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.4,24.1,26.1,27.1/rA:45FFFO1O1OO1N4NNCCCCCC3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;;;s8;s8;s9s11;s9s12;s8;s9;s1s16;s10s17;s2s16;s18;s19s20;s5s20;s10;s10;s22s24;s3s23;s6s7s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s21;s23;s23;s24;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714123 0.000000 4.238679 7.647697 0.000000 5.707317 4.833369 9.338886 0.000000 5.988647 5.024454 6.051119 9.433835 0.000000 7.314420 7.498208 6.164664 11.683482 2.622377 0.000000 7.085967 8.462874 4.671844 12.024662 4.076785 2.286993 0.000000 4.904202 4.885002 8.810141 1.370611 9.225956 11.306174 11.587660 0.000000 2.713596 2.769060 6.571150 3.442638 6.377088 8.414773 8.772373 2.891960 0.000000 2.879136 5.587233 2.794695 8.199668 4.078340 4.677099 4.222957 7.574376 4.904808 0.000000 3.758221 4.975186 7.470559 2.370952 8.677058 10.584680 10.607679 1.512828 2.457016 6.527691 0.000000 4.727438 4.080099 8.851383 2.370183 8.490218 10.574147 11.096897 1.512491 2.455515 7.173959 2.457171 0.000000 2.888232 3.854672 6.418864 2.940871 7.265790 9.237651 9.295728 2.517761 1.468414 5.367706 1.524315 2.904419 0.000000 4.081985 2.579111 8.000756 2.942570 7.037755 9.224140 9.855925 2.519175 1.465929 6.145241 2.905755 1.524794 2.488743 0.000000 5.936109 6.311998 9.857149 2.329950 10.625523 12.620372 12.843391 1.503795 4.261742 8.728959 2.463140 2.463061 3.832807 3.833940 0.000000 2.341559 2.372564 5.704214 4.737415 5.003326 7.021139 7.435644 4.289867 1.399765 3.757926 3.721359 3.736506 2.454336 2.476852 5.654152 0.000000 1.341974 3.646772 4.437518 5.761030 4.775282 6.375393 6.461606 5.152505 2.422479 2.482331 4.251834 4.738560 3.050330 3.705171 6.387398 1.398754 0.000000 2.395356 4.173349 3.831722 7.063683 3.629439 5.000846 5.080928 6.529379 3.719005 1.414522 5.642730 6.038638 4.374334 4.879241 7.786708 2.446035 1.406419 0.000000 3.620331 1.340639 6.372713 5.295638 4.195672 6.514832 7.290019 5.103762 2.413879 4.246729 4.815199 4.379287 3.521740 2.888109 6.531653 1.390559 2.419327 2.832723 0.000000 3.652115 3.638421 4.790711 7.424183 2.369758 4.264250 4.882360 7.069124 4.180494 2.444349 6.401020 6.430983 5.031644 5.069162 8.427229 2.780733 2.406802 1.414071 2.416986 0.000000 4.129096 2.360940 5.987071 6.661370 2.805338 5.183731 6.117254 6.467921 3.685345 3.737909 6.062858 5.733284 4.696050 4.255552 7.886361 2.407009 2.788327 2.456391 1.391278 1.401553 0.000000 4.904497 4.845684 4.947914 8.880281 1.224891 2.814269 3.679027 8.555276 5.667435 2.853474 7.867645 7.893391 6.482754 6.513290 9.913317 4.267689 3.778621 2.511216 3.766965 1.487245 2.484983 0.000000 2.592748 6.470200 2.343280 8.259677 5.539542 5.926809 5.104922 7.493900 5.159270 1.461656 6.286806 7.264597 5.362581 6.493025 8.476424 4.315269 2.916517 2.489862 5.157314 3.782470 4.946154 4.314783 0.000000 4.259388 6.353302 3.037584 9.433830 3.536589 3.481306 2.854427 8.871793 6.117874 1.383252 7.866315 8.406240 6.643354 7.280980 10.065442 4.860478 3.725295 2.415536 5.048455 2.791397 4.192671 2.417800 2.472651 0.000000 5.112743 6.146998 4.120478 9.801198 2.364321 2.300700 2.377160 9.360602 6.500007 2.425687 8.496089 8.785260 7.170317 7.513694 10.645159 5.135015 4.276179 2.869866 4.951697 2.534713 3.813635 1.483076 3.738677 1.337726 0.000000 3.035566 6.979475 1.360389 8.272361 6.225301 6.685900 5.531930 7.636235 5.529868 2.440123 6.277622 7.693120 5.345897 6.970860 8.612807 4.824778 3.520634 3.278897 5.718832 4.509213 5.591114 5.040546 1.515243 3.265024 4.462231 0.000000 6.525016 7.436858 4.873618 11.241579 2.935246 1.349961 1.218744 10.821693 7.956409 3.728998 9.951939 10.229209 8.618177 8.939638 12.107966 6.583547 5.736388 4.330048 6.308787 3.910638 5.076479 2.596700 4.865809 2.408007 1.463284 5.495553 0.000000 3.472282 5.470413 7.332070 3.278359 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3.308133 2.200109 2.730957 3.625472 4.307065 5.543131 4.491554 6.105607 5.631387 7.512013 6.646723 7.736238 8.211894 7.146314 9.646158 2.531157 3.738876 1.816753 0.000000 3.874902 4.291909 7.093675 2.433330 8.076687 10.189546 10.256402 2.664712 2.112970 6.311231 2.135843 3.246693 1.108308 2.682123 4.067816 3.219963 3.992521 5.299950 4.205121 5.916835 5.441203 7.373165 6.364248 7.558541 8.064135 6.016710 9.522380 3.078294 2.449121 4.017901 3.936537 0.000000 2.307230 4.600073 5.405673 3.852242 7.268564 9.045856 8.812953 3.459242 2.135666 4.778586 2.173846 3.912500 1.098543 3.418462 4.664857 2.650749 2.752636 4.010860 3.938783 4.948570 4.902161 6.356911 4.638502 6.078121 6.784188 4.248316 8.214722 2.549110 2.542371 4.933027 4.142780 1.801422 0.000000 4.536764 2.294188 8.410146 3.882026 6.682073 9.221860 9.749217 3.469137 2.133957 6.278013 3.929109 2.166216 3.416932 1.099182 4.661252 2.644879 3.929081 4.957019 2.742501 4.963683 3.994696 6.325231 6.897823 7.298461 7.386095 7.339228 8.813593 4.151737 4.949155 2.533902 2.524395 3.694724 4.253118 0.000000 4.908409 3.015793 8.632218 2.501328 7.765553 10.272120 10.736281 2.724402 2.137393 7.040683 3.325589 2.149373 2.730382 1.105925 4.115379 3.226810 4.540448 5.751649 3.606125 5.921263 4.983470 7.351113 7.473287 8.165224 8.363413 7.560978 9.824657 4.006568 4.095320 2.446975 3.088176 2.476501 3.726755 1.797849 0.000000 5.836368 7.396637 9.675415 2.613135 11.209888 13.202890 12.881955 2.118530 4.880617 8.760913 2.709345 3.443429 4.101953 4.625736 1.099841 6.149873 6.628558 8.025621 7.324073 8.914520 8.580711 10.391625 8.360973 10.125635 10.890656 8.291058 12.340654 3.064193 2.427466 3.673357 3.731447 4.208664 4.797850 5.538754 4.753097 0.000000 6.376368 6.925499 10.550381 2.602691 11.063860 13.266709 13.179699 2.117961 4.880233 9.165685 3.443892 2.720355 4.603830 4.117084 1.099781 6.153190 6.883730 8.256919 7.092790 8.927368 8.385366 10.394020 9.010418 10.474986 11.067904 9.167428 12.528024 3.743430 3.668578 2.435472 3.079972 4.686457 5.533651 4.801744 4.239922 1.790119 0.000000 5.209778 6.907778 9.356244 3.378907 10.381955 12.332901 11.991790 2.182190 4.497776 7.989159 2.771771 2.760085 4.177077 4.185074 1.106117 5.577911 5.964731 7.281412 6.713948 8.145859 7.870967 9.569804 7.662170 9.308647 10.046847 7.919287 11.466206 2.538908 3.090844 3.065543 2.520575 4.658037 4.883481 4.857757 4.693092 1.817939 1.818357 0.000000 5.300228 2.653268 6.896687 7.808287 2.397963 5.164272 6.413546 7.434279 4.653668 4.602459 7.073868 6.445543 5.886276 5.132681 8.754827 3.477598 3.874366 3.438744 2.169488 2.154571 1.094689 2.634187 5.969224 4.794553 4.087535 6.547012 5.220877 7.066299 7.997975 7.050732 6.430072 6.273639 5.899515 4.537852 5.562839 9.477470 9.159876 8.765101 0.000000 2.164871 6.526175 3.374207 7.534779 6.211612 6.878389 5.768110 6.507180 4.904453 2.133988 5.240796 6.409048 4.963645 6.170565 7.193768 4.230465 2.866813 2.804424 5.190402 4.179433 5.185872 4.965584 1.099287 3.264083 4.512271 2.162968 5.646092 4.509326 5.743095 7.474099 5.835099 5.985889 4.288077 6.422095 7.027642 7.512133 8.147249 6.709923 6.197136 0.000000 3.764822 7.600591 2.579417 9.201079 6.056777 5.980465 4.434063 8.240107 6.403436 2.098200 6.942217 8.103667 6.507306 7.717791 8.968363 5.511925 4.088592 3.419265 6.197972 4.539262 5.825291 4.805534 1.102522 2.478324 3.862636 2.151231 4.626778 6.267882 7.388795 9.164106 7.543400 7.455125 5.716415 7.877393 8.537156 9.258567 9.923557 8.487141 6.692005 1.780915 0.000000 4.933171 7.477678 3.104142 10.260505 4.572335 3.917946 2.363321 9.407761 7.085956 2.102825 8.234255 9.022465 7.497148 8.342749 10.329712 5.896113 4.615170 3.386145 6.098384 3.865054 5.281619 3.461936 2.559641 1.093869 2.136007 3.427177 2.542772 7.680510 8.815374 10.029591 8.526456 8.349234 6.763099 8.283457 9.115513 10.738219 11.194913 9.921665 5.874979 3.463290 2.127543 0.000000 2.606951 6.213096 2.074392 7.173723 6.257111 7.043045 6.240448 6.583314 4.692210 2.753571 5.157000 6.779660 4.359343 6.171681 7.579652 4.091461 2.979836 3.038257 4.997799 4.241859 5.080893 5.088773 2.205041 3.772721 4.813413 1.102531 5.969737 4.932576 5.407861 7.867640 6.623041 5.049496 3.334714 6.633253 6.686394 7.689298 8.550034 7.462885 6.050840 2.631152 3.087836 4.089185 0.000000 3.440153 7.796549 2.077971 8.164439 7.489431 7.811314 6.492643 7.404606 5.992393 3.466880 5.902521 7.732214 5.520976 7.419682 8.117223 5.509142 4.257071 4.245955 6.530172 5.568902 6.574177 6.243595 2.176055 4.323041 5.619550 1.104955 6.558310 5.444834 6.000225 8.832678 7.403212 6.308765 4.522955 7.914761 8.033986 8.124951 9.166241 7.825652 7.562684 2.449143 2.540386 4.213610 1.813727 0.000000 8.458360 8.682803 6.818131 13.076982 3.754636 0.997196 2.355545 12.414143 9.669948 5.650275 11.529695 11.659902 10.493142 10.633233 13.540073 8.282227 7.522060 6.115765 7.678187 5.392955 6.340779 3.922165 6.764905 4.350920 3.261149 7.474885 1.942513 11.146747 12.278169 12.483754 11.282037 11.143863 9.956656 10.207569 11.266296 14.125519 14.214226 13.238010 6.140657 7.586630 6.524670 4.408850 7.786302 8.422706 0.000000 0.3690949 0.0952797 0.0799606 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= 289 289 289 289 289 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 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= 19701 NPrTT= 102096 LenC2= 15888 LenP2D= 49172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.92D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1420.95623662222 -1418.51386839918 2.442368223043 -1420.46893757724 -1.955069178063 -1419.52976680091 0.939170776331 -1421.45619649165 -1.926429690739 -1421.45304438019 0.003152111468 -1421.47533205523 -0.022287675046 -1421.48852971757 -0.013197662339 -1421.48904538150 -0.000515663934 -1421.48909905093 -0.000053669422 -1421.48911381488 -0.000014763951 -1421.48912358959 -0.000009774713 -1421.48913082406 -0.000007234472 -1421.48913279197 -0.000001967906 -1421.48912323294 0.000009559029 -1421.48913249521 -0.000009262274 -1421.48913196041 0.000000534806 -1421.48913258739 -0.000000626984 -1421.48913260762 -0.000000020225 -1421.48913260817 -0.000000000552 -1421.48913260824 -0.000000000074 -1421.48913260829 -0.000000000048 -1421.48913260834 -0.000000000047 -1421.48913261 23 1.417085843259e+03 -8.553710859649e+03 3.105254154198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69616668e+00 2.30646681e+00 2.32155932e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027032816 0.045548924 0.010763889 -0.026780089 -0.036034006 -0.012453601 0.061788883 0.001851178 -0.032437203 -0.006574290 -0.023409946 -0.039029148 0.010944304 -0.065717775 -0.018113250 0.008699314 -0.026474939 0.012303200 0.042533434 0.040454655 -0.010693401 -0.003504123 0.002204114 0.003661240 0.006738368 0.012617991 0.011145014 -0.008332326 -0.018969569 0.005914656 0.005651822 0.011898867 0.003692412 0.004360894 0.001778523 0.014334909 -0.011611883 -0.002175735 -0.002515299 -0.013412313 0.000690129 -0.006956893 0.002779713 0.004847521 0.008083941 -0.033329573 0.010430629 0.002349589 0.024773013 -0.042318827 -0.011288794 0.001173487 0.008367456 -0.001005754 0.056668157 0.013141881 0.007720127 0.014385545 0.001093274 0.000226940 -0.009896119 -0.006669136 0.001065140 -0.000580302 0.039730778 0.011143638 0.017571671 0.014303749 0.010785496 -0.014834488 0.050258962 0.009800965 -0.018003495 -0.028607827 -0.006101166 -0.053508987 0.005251827 0.020781783 -0.039112390 -0.016795991 0.002115115 0.006024292 0.006231182 0.004352713 -0.002035912 0.000286073 -0.003775767 -0.001842932 -0.003334375 -0.001772494 0.004061057 0.000478821 0.008784386 -0.006780596 -0.002208576 -0.007998737 0.004704335 0.001932328 0.003930549 0.003330369 -0.000530452 0.002122794 -0.006427528 -0.005135280 -0.002334920 -0.002138416 0.000977219 -0.002767743 -0.002657947 -0.002213444 -0.000626002 -0.004208357 0.006819459 0.009365416 0.007506924 -0.002950283 -0.001326246 -0.003862151 -0.003703377 -0.003445199 0.007876433 -0.000150531 0.000320489 0.005923350 0.003607404 -0.000197482 -0.007930486 -0.004204931 -0.002787202 -0.005785899 0.007933888 0.004536868 0.012688050 -0.001131834 -0.001674968 0.065717775 0.017929436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1421.53805622759 -1421.53808772531 -0.000031497718 -1421.53808704538 0.000000679926 -1421.53808798999 -0.000000944603 -1421.53808804412 -0.000000054134 -1421.53808808665 -0.000000042527 -1421.53808808877 -0.000000002121 -1421.53808808890 -0.000000000132 -1421.53808808892 -0.000000000014 -1421.53808809 9 1.415083933393e+03 -8.479588284041e+03 3.069412632676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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AuxInfo=1/0/N:15,26,23,13,14,11,12,21,24,20,25,19,17,18,16,22,27,3,2,1,9,10,8,5,6,7,4/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.4,24.1,26.1,27.1/rA:45FFFO1O1OO1N4NNCCCCCC3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;;;s8;s8;s9s11;s9s12;s8;s9;s1s16;s10s17;s2s16;s18;s19s20;s5s20;s10;s10;s22s24;s3s23;s6s7s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s21;s23;s23;s24;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000128610 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H18F3N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.19480959999976 0 1 AuxInfo=1/0/N:15,26,23,13,14,11,12,21,24,20,25,19,17,18,16,22,27,3,2,1,9,10,8,5,6,7,4/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.4,24.1,26.1,27.1/rA:45FFFO1O1OO1N4NNCCCCCC3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;;;s8;s8;s9s11;s9s12;s8;s9;s1s16;s10s17;s2s16;s18;s19s20;s5s20;s10;s10;s22s24;s3s23;s6s7s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s21;s23;s23;s24;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24292.inp" -scrdir="/scratch/" chk=000128610-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 000128610 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 19 19 19 16 16 16 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000143 0.000051 0.077394 0.025695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.231427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2573.5537006070 306 720 306 100 100 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 0 367.19480959999976 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7.462885 6.050839 2.631153 3.087836 4.089185 0.000000 3.440154 7.796549 2.077970 8.164438 7.489431 7.811313 6.492643 7.404607 5.992393 3.466880 5.902521 7.732214 5.520977 7.419683 8.117224 5.509142 4.257071 4.245955 6.530172 5.568902 6.574177 6.243595 2.176055 4.323041 5.619550 1.104954 6.558310 5.444834 6.000226 8.832678 7.403213 6.308766 4.522955 7.914761 8.033986 8.124952 9.166240 7.825652 7.562684 2.449143 2.540386 4.213610 1.813727 0.000000 8.458360 8.682803 6.818131 13.076982 3.754636 0.997197 2.355545 12.414144 9.669949 5.650275 11.529695 11.659903 10.493142 10.633234 13.540073 8.282228 7.522060 6.115765 7.678187 5.392955 6.340780 3.922166 6.764905 4.350921 3.261150 7.474885 1.942513 11.146747 12.278169 12.483754 11.282038 11.143863 9.956656 10.207570 11.266296 14.125519 14.214226 13.238010 6.140658 7.586630 6.524671 4.408850 7.786302 8.422706 0.000000 C17H18F3N3O4 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 0 367.19480959999976 AuxInfo=1/0/N:15,26,23,13,14,11,12,21,24,20,25,19,17,18,16,22,27,3,2,1,9,10,8,5,6,7,4/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.4,24.1,26.1,27.1/rA:45FFFO1O1OO1N4NNCCCCCC3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;;;s8;s8;s9s11;s9s12;s8;s9;s1s16;s10s17;s2s16;s18;s19s20;s5s20;s10;s10;s22s24;s3s23;s6s7s25;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s21;s23;s23;s24;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3690949 0.0952797 0.0799606 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= 19701 NPrTT= 102096 LenC2= 15888 LenP2D= 49172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.92D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1420.99888835968 -1418.33681357019 2.662074789493 -1420.38486124572 -2.048047675529 -1415.79409506015 4.590766185570 -1421.47588352945 -5.681788469295 -1421.47893309806 -0.003049568618 -1421.49283847645 -0.013905378390 -1421.53762210916 -0.044783632707 -1421.53782885899 -0.000206749825 -1421.53802834055 -0.000199481563 -1421.53804106072 -0.000012720172 -1421.53804720007 -0.000006139347 -1421.53804970048 -0.000002500409 -1421.53806096470 -0.000011264225 -1421.53806856443 -0.000007599731 -1421.53806437041 0.000004194027 -1421.53806905889 -0.000004688484 -1421.53806922645 -0.000000167557 -1421.53806922984 -0.000000003397 -1421.53806923016 -0.000000000315 -1421.53806923013 0.000000000026 -1421.53806923020 -0.000000000066 -1421.53806923 22 1.415083993092e+03 -8.479588576641e+03 3.069412813712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 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= 402652424 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= 690000000 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= 2.06D-14 1.00D-09 XBig12= 1.00D+03 1.63D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 3.65D+02 2.88D+00. 135 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 1.21D+00 1.06D-01. 135 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 8.83D-04 2.09D-03. 106 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 1.91D-07 3.65D-05. 21 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 1.66D-11 2.91D-07. 2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 4.86D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 669 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.599 12.890 229.177 10.892 -13.716 133.133 671.544 40.859 508.409 40.113 -56.602 235.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8821.100S Sun Jul 2 13:10:31 2017 -24.31784 -24.29451 -24.26864 -18.80170 -18.75508 -18.73360 -18.69443 -14.13835 -14.10199 -14.05033 -10.03464 -10.02306 -10.01160 -10.00456 -10.00072 -9.99757 -9.98696 -9.98283 -9.98097 -9.95704 -9.95661 -9.95419 -9.95153 -9.94721 -9.94371 -9.93552 -9.93307 -1.14352 -1.12345 -1.08806 -1.01044 -0.96203 -0.94434 -0.93022 -0.92445 -0.89745 -0.81823 -0.76864 -0.76047 -0.73950 -0.73265 -0.72903 -0.70688 -0.68945 -0.63894 -0.63304 -0.62325 -0.61891 -0.59782 -0.57464 -0.56885 -0.55022 -0.52210 -0.51734 -0.50959 -0.49209 -0.48498 -0.47221 -0.46526 -0.46438 -0.46085 -0.45691 -0.44974 -0.44332 -0.43940 -0.43387 -0.42733 -0.42408 -0.41554 -0.41105 -0.40693 -0.40190 -0.39767 -0.39393 -0.38543 -0.38050 -0.37767 -0.37456 -0.36742 -0.36598 -0.35334 -0.34649 -0.34180 -0.34059 -0.33715 -0.33578 -0.32853 -0.32555 -0.32160 -0.31193 -0.30971 -0.27947 -0.26537 -0.25254 -0.22935 -0.21339 -0.19966 -0.19334 -0.16125 -0.15984 -0.09712 -0.08909 -0.05217 -0.02747 -0.02111 0.00554 0.02136 0.03658 0.04029 0.04907 0.05272 0.05494 0.06186 0.06466 0.07161 0.07318 0.08038 0.09045 0.09904 0.10122 0.10822 0.11247 0.11613 0.11723 0.12271 0.13043 0.13523 0.14130 0.14418 0.14771 0.15537 0.16012 0.16269 0.16851 0.17068 0.17407 0.18747 0.18805 0.19657 0.19879 0.20554 0.20683 0.21104 0.21893 0.22156 0.22752 0.23139 0.24336 0.24863 0.25124 0.25904 0.26740 0.26935 0.27367 0.28459 0.28779 0.29296 0.29491 0.29800 0.30062 0.30627 0.31129 0.31895 0.32010 0.32536 0.33376 0.34138 0.34415 0.34649 0.35443 0.35636 0.36403 0.36732 0.37082 0.37887 0.38173 0.38864 0.40142 0.40197 0.41402 0.42776 0.43351 0.44300 0.44837 0.45290 0.46017 0.46921 0.48329 0.48740 0.50226 0.50965 0.52042 0.52805 0.53767 0.54492 0.55137 0.56019 0.56623 0.57653 0.60004 0.60548 0.62184 0.63271 0.64725 0.66067 0.66672 0.67956 0.69322 0.70000 0.71884 0.74189 0.76346 0.76609 0.78269 0.78696 0.79075 0.80979 0.81527 0.82300 0.84131 0.84480 0.84886 0.86050 0.86505 0.87840 0.87993 0.89905 0.90274 0.91143 0.91603 0.92915 0.93671 0.95690 0.96697 0.97486 0.97552 0.98764 0.99895 1.00668 1.00714 1.02875 1.03469 1.04098 1.05351 1.06439 1.06805 1.07437 1.08477 1.09299 1.09730 1.10815 1.11660 1.13199 1.13894 1.14943 1.15562 1.16651 1.17479 1.18641 1.19401 1.20925 1.21697 1.23345 1.25852 1.27132 1.33491 1.37560 1.40552 1.47620 1.50451 1.53400 1.57699 1.60420 1.65898 1.71139 1.74556 1.84426 1.90726 1.98634 22.22673 22.41253 22.43653 22.47145 22.51167 22.53414 22.54327 22.55022 22.56165 22.56979 22.60375 22.63265 22.64254 22.66846 22.69029 22.71726 22.75953 31.42638 31.48481 31.54593 41.47738 41.54385 41.55237 41.57417 52.92195 52.95751 52.99290 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 F F F O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.220736 -0.189077 -0.222451 -0.446004 -0.220770 -0.382773 -0.281002 0.035171 -0.180378 -0.161071 -0.362975 -0.355437 -0.406342 -0.391785 -0.561332 0.156186 0.102175 0.201857 0.245968 0.236712 -0.630975 0.086211 -0.403234 -0.291906 0.107322 -0.192862 0.108205 0.225485 0.247278 0.256425 0.209825 0.286700 0.225755 0.242786 0.273060 0.257274 0.259614 0.201510 0.314244 0.256316 0.248713 0.289760 0.231451 0.215622 0.379485 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F O O O O N N N C C C C C C C C C C C C C C C C C -0.220736 -0.189077 -0.222451 -0.446004 -0.220770 -0.003288 -0.281002 0.035171 -0.180378 -0.161071 0.109788 0.110814 0.106112 0.124061 0.157066 0.156186 0.102175 0.201857 0.245968 0.236712 -0.316732 0.086211 0.101795 -0.002146 0.107322 0.254211 0.108205 0.00000 2.03240567e+00 2.28738076e+00 -1.89059926e+00 3.86599483e+02 1.28901188e+01 2.29177221e+02 1.08924812e+01 -1.37156895e+01 1.33133020e+02 -4.4524 -2.3886 -0.0009 -0.0007 -0.0006 8.9705 15.9343 30.3510 34.5739 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7552 29.8991 34.5499 38.1262 48.2519 55.4402 70.3932 90.9861 116.6189 131.2099 145.6936 158.9750 164.2741 198.9048 208.4045 215.4198 238.0385 258.8774 264.8781 282.8663 288.3623 312.7359 337.4054 344.8498 359.6834 366.1153 377.7683 383.0729 398.4722 423.4609 426.5237 443.2203 448.8641 478.2286 482.3828 497.0341 505.7494 519.6132 552.6670 573.7361 593.5931 600.4802 634.1825 637.9156 653.3645 657.0661 696.7282 716.2091 723.6140 755.5421 794.3470 795.7403 816.2211 835.6626 839.5780 893.9056 921.4777 927.4455 940.4728 941.4958 952.6228 965.3795 984.6807 1001.0763 1018.5345 1026.7258 1042.7377 1059.1803 1062.2003 1091.6305 1095.1577 1115.4220 1126.7839 1147.7061 1169.9722 1180.0704 1191.8156 1212.6248 1220.8796 1232.2608 1255.1252 1259.6367 1277.6230 1289.3348 1326.9887 1338.8213 1339.8882 1345.8284 1356.0929 1362.1266 1363.4292 1368.3066 1376.0515 1391.2410 1392.8117 1408.0446 1426.9979 1444.8137 1446.8374 1447.3078 1456.6886 1460.4617 1463.1955 1464.7082 1477.3676 1505.6554 1536.4340 1562.0115 1587.4985 1628.3253 1630.5709 2989.0932 2993.6665 3002.9914 3015.8409 3017.8845 3026.1368 3055.3355 3101.8449 3104.9224 3106.9793 3114.8395 3122.1380 3123.9677 3124.1211 3147.5730 3163.2295 3164.2934 3495.9259 6.1930 6.5792 9.9578 7.4807 7.4146 9.3162 5.2410 6.7062 5.6890 4.9846 5.5784 5.1413 7.1577 5.2247 5.0113 1.0550 4.5434 4.0078 6.8799 3.9114 5.6410 5.7461 4.8773 6.4731 6.8178 3.8162 6.1333 3.2201 3.9700 2.7250 3.2846 3.0628 3.9867 3.1935 4.6053 6.8260 3.7783 4.5636 3.7102 3.3476 2.1556 3.4138 3.1289 3.4865 4.2745 3.4719 6.8189 6.2470 6.0500 2.0906 6.1588 5.7250 6.0435 6.7187 3.2275 1.9794 2.8648 1.4057 3.9667 4.3250 1.6335 2.4208 1.9689 2.9032 3.4354 1.9607 3.3251 2.0524 2.6061 2.2070 2.3274 2.3248 1.9351 1.7424 1.8229 2.6249 1.3352 1.9221 1.5336 1.7650 1.3750 2.0476 1.3961 1.9306 1.2905 1.9023 1.6813 1.4511 1.8275 1.3016 1.5399 1.5007 4.1313 2.7065 2.9161 1.1874 1.0874 1.1007 1.0637 1.1015 1.3139 1.1987 1.0753 1.3621 1.8802 6.3198 6.8168 8.5947 7.5967 7.8323 9.1347 1.0380 1.0688 1.0611 1.0631 1.0610 1.0578 1.0646 1.1017 1.1080 1.1022 1.0989 1.0953 1.0980 1.1013 1.1036 1.0919 1.0930 1.0636 0.0009 0.0035 0.0070 0.0064 0.0102 0.0169 0.0153 0.0327 0.0456 0.0506 0.0698 0.0766 0.1138 0.1218 0.1282 0.0288 0.1517 0.1582 0.2844 0.1844 0.2764 0.3311 0.3271 0.4535 0.5197 0.3014 0.5157 0.2784 0.3714 0.2879 0.3521 0.3545 0.4733 0.4303 0.6314 0.9936 0.5694 0.7260 0.6677 0.6492 0.4475 0.7252 0.7414 0.8359 1.0751 0.8832 1.9502 1.8880 1.8665 0.7031 2.2896 2.1359 2.3722 2.7644 1.3404 0.9319 1.4332 0.7124 2.0671 2.2588 0.8734 1.3293 1.1248 1.7142 2.0998 1.2178 2.1301 1.3566 1.7324 1.5495 1.6447 1.7042 1.4475 1.3523 1.4702 2.1537 1.1174 1.6653 1.3468 1.5790 1.2762 1.9142 1.3427 1.8909 1.3389 2.0090 1.7784 1.5486 1.9801 1.4229 1.6866 1.6554 4.6090 3.0865 3.3330 1.3870 1.3047 1.3538 1.3119 1.3594 1.6427 1.5064 1.3565 1.7217 2.4179 8.4412 9.4810 12.3553 11.2798 12.2354 14.3094 5.4641 5.6438 5.6378 5.6971 5.6935 5.7071 5.8554 6.2452 6.2933 6.2687 6.2820 6.2905 6.3135 6.3333 6.4421 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