Gaussian 09 GINC-KIMIK2064 CBGUSER 000037163 EM64L-G09RevD.01 4-May-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 236.18399999999986 0 1 AuxInfo=1/0/N:18,15,4,5,19,16,17,6,7,13,14,8,9,12,11,10,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,16.3,17.2/rA:43ONN2CCCCCCC3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s2s3;s1s10;s11;s12;s12;s1;s13;s14;s15;s16s17;s6;s6;s7;s7;s4;s4;s5;s5;s8;s8;s9;s9;s11;s3;s13;s14;s15;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2513.inp" -scrdir="/scratch/" chk=000037163.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 000037163 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 11 15 8 9 10 10 33 5 6 24 25 7 26 27 8 20 21 9 22 23 28 29 30 31 11 12 32 13 14 16 34 17 35 18 36 37 19 38 19 39 40 41 42 43 1.4185 1.4222 1.4619 1.46 1.357 1.2986 1.0206 1.5293 1.5289 1.0973 1.0963 1.5279 1.0971 1.0973 1.5277 1.0966 1.0978 1.5263 1.0956 1.097 1.0963 1.091 1.0975 1.0963 1.5239 1.5123 1.094 1.3845 1.3847 1.3949 1.0835 1.3949 1.0859 1.5139 1.0939 1.096 1.3948 1.0861 1.3949 1.0861 1.0937 1.0951 1.0951 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 9 10 5 5 5 6 6 24 4 4 4 7 7 26 4 4 4 8 8 20 5 5 5 9 9 22 2 2 2 6 6 28 2 2 2 7 7 30 2 2 3 1 1 1 10 10 12 11 11 13 12 12 16 12 12 17 1 1 1 18 18 36 13 13 19 14 14 19 15 15 15 40 40 41 16 16 17 1 2 2 2 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 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 15 9 10 10 33 6 24 25 24 25 25 7 26 27 26 27 27 8 20 21 20 21 21 9 22 23 22 23 23 6 28 29 28 29 29 7 30 31 30 31 31 3 11 11 10 12 32 12 32 32 13 14 14 16 34 34 17 35 35 18 36 37 36 37 37 19 38 38 19 39 39 40 41 42 41 42 42 17 43 43 111.64 119.0387 120.3069 120.6136 111.3874 113.0937 107.3525 110.6286 107.9713 110.9108 106.5683 115.1883 108.5118 109.2523 108.222 109.1611 106.1173 114.2637 110.1661 108.5265 110.3631 107.4749 105.6323 113.9587 108.4421 107.7599 111.4285 108.4593 106.4658 114.7694 109.5203 110.2146 108.9163 105.3933 107.7509 110.0974 109.9594 111.0442 109.3353 111.1366 105.1497 123.9995 118.3927 117.6014 110.0592 110.6014 105.2058 111.2177 112.2669 107.3049 119.2581 119.2548 121.487 119.2626 122.182 118.5416 119.2487 122.0032 118.7458 109.0109 111.7111 109.9072 107.3815 109.6396 109.1417 119.9966 120.0193 119.9835 120.0054 120.0154 119.9791 111.0006 110.5943 110.6182 108.7965 108.8348 106.8798 119.9996 120.0004 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 11 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 33 33 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 2 2 2 3 3 3 1 1 10 10 32 32 11 11 14 14 11 11 13 13 12 12 34 34 12 12 35 35 1 1 1 36 36 36 37 37 37 13 13 38 38 14 14 39 39 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 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 10 12 32 18 36 37 6 28 29 6 28 29 7 30 31 7 30 31 3 11 3 11 2 11 7 26 27 7 26 27 7 26 27 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 1 12 32 1 12 32 13 14 13 14 13 14 16 34 16 34 17 35 17 35 19 38 19 38 19 39 19 39 40 41 42 40 41 42 40 41 42 17 43 17 43 16 43 16 43 56.715 -179.996 -64.4346 -179.9999 -61.4921 59.811 32.5874 -90.2587 151.3661 -149.7219 87.4319 -30.9432 -89.3517 150.1193 34.1658 92.9649 -27.5641 -143.5176 153.2969 -27.6523 -29.0491 150.0016 -0.4492 -179.5069 67.2373 -171.3039 -56.0244 -173.773 -52.3142 62.9653 -57.8699 63.5889 178.8684 -86.5736 38.327 153.5295 154.7949 -80.3045 34.898 38.3809 163.2815 -81.5159 -55.7988 68.9243 -176.2065 -177.4144 -52.6912 62.1779 67.5113 -167.7655 -52.8964 47.7538 170.9241 -73.6955 -77.0423 46.128 161.5084 168.238 -68.5917 46.7887 77.028 -162.068 -46.4356 -46.0841 74.82 -169.5477 -162.9571 -42.0531 73.5793 -115.7346 121.3375 1.0883 63.3774 -59.5506 -179.7997 147.4122 -32.6127 -89.9719 90.0032 33.1693 -146.8557 179.9967 -1.3738 0.0223 178.6517 -179.9888 -0.5449 -0.0144 179.4296 -0.0236 179.6982 -178.7032 1.0187 0.0078 179.8924 -179.4543 0.4302 -179.7379 -58.878 59.3378 59.0747 179.9346 -61.8496 -59.384 61.4759 179.6916 0.0176 179.9623 -179.7044 0.2404 -0.0096 -179.9544 -179.8942 0.161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 12009 LenP2D= 38472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.08D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00293 0.00411 0.00579 0.00600 0.00693 0.00815 0.01259 0.01480 0.01645 0.01683 0.02120 0.02158 0.02159 0.02170 0.02171 0.02215 0.02243 0.02268 0.02337 0.02346 0.02591 0.02758 0.03401 0.03669 0.03845 0.04344 0.04647 0.04768 0.04794 0.05062 0.05592 0.05619 0.05719 0.05774 0.05830 0.05980 0.06276 0.06454 0.07013 0.07179 0.07561 0.08482 0.08545 0.08718 0.08781 0.08862 0.08956 0.09647 0.09720 0.11138 0.12406 0.12495 0.12685 0.13533 0.14850 0.15601 0.15980 0.15997 0.16000 0.16002 0.16006 0.16030 0.16072 0.16205 0.16811 0.19324 0.20514 0.21142 0.21926 0.22004 0.22141 0.22698 0.23462 0.24589 0.26331 0.27811 0.28254 0.28556 0.28737 0.29219 0.29761 0.30324 0.31000 0.31291 0.33056 0.33940 0.33963 0.33978 0.33990 0.34024 0.34041 0.34062 0.34085 0.34114 0.34130 0.34155 0.34213 0.34234 0.34319 0.34394 0.34406 0.34711 0.35255 0.35266 0.35272 0.35320 0.35451 0.35576 0.35966 0.36459 0.40985 0.42402 0.43034 0.43373 0.44086 0.46515 0.46808 0.47566 0.48255 0.49139 0.58336 0.68621 RFO step: Lambda=-2.80566678D-08. 1 2 0.00163459 0.00000094 0.00000069 0.00000042 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.76396 2.78921 2.80483 2.79140 2.65876 2.49520 1.96230 2.93019 2.93234 2.09302 2.09513 2.92261 2.09407 2.09864 2.93041 2.09391 2.09386 2.93161 2.09249 2.09582 2.10212 2.08062 2.09265 2.08998 2.94176 2.88902 2.10523 2.67490 2.67779 2.67168 2.07495 2.66769 2.07003 2.88815 2.09148 2.10713 2.67163 2.07107 2.67536 2.07133 2.08978 2.08628 2.08522 2.07131 1.99480 2.05668 2.15463 2.07038 1.99629 1.98251 1.88560 1.92080 1.89828 1.91271 1.85958 2.01179 1.90411 1.88897 1.89451 1.90291 1.85534 2.00185 1.90575 1.91818 1.93159 1.85247 1.84721 1.98671 1.91594 1.90050 1.89087 1.90119 1.86474 1.99138 1.93165 1.88924 1.89758 1.86996 1.87997 1.97180 1.89603 1.89457 1.92281 1.92226 1.85220 2.21022 2.03494 2.03790 1.97353 1.84148 1.88822 1.94972 1.89288 1.91663 2.11022 2.08768 2.08437 2.10286 2.08841 2.09173 2.09672 2.06914 2.11722 1.86153 1.90290 1.91075 1.94308 1.93993 1.90484 2.09313 2.09410 2.09592 2.09955 2.09168 2.09194 1.92711 1.93613 1.91830 1.89727 1.89434 1.88973 2.08966 2.09598 2.09751 1.09569 -3.05159 -1.00116 3.02217 -1.16106 0.92165 0.59109 -1.55566 2.67101 -2.49092 1.64551 -0.41100 -1.57514 2.56897 0.56220 1.50982 -0.62925 -2.63603 3.00797 -0.15192 -0.07360 3.04969 -0.05464 3.10528 1.16617 -2.98094 -0.96918 -3.00948 -0.87341 1.13834 -0.98565 1.15043 -3.12100 -1.53370 0.64542 2.66442 2.64911 -1.45496 0.56404 0.62254 2.80166 -1.46253 -0.90332 1.21937 -3.02799 -3.04453 -0.92183 1.11399 1.22455 -2.93594 -0.90012 0.80715 2.97232 -1.28364 -1.35831 0.80685 2.83408 2.92851 -1.18951 0.83772 1.30402 -2.85511 -0.81777 -0.83253 1.29153 -2.95432 -2.85488 -0.73082 1.30652 -2.71098 1.49795 -0.61679 0.41417 -1.66009 2.50836 1.84578 -1.24977 -2.28628 0.90135 -0.18539 3.00224 -3.10835 0.01253 -0.01271 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0.00003 0.00001 0.00000 0.00003 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00010 -0.00008 -0.00009 -0.00008 -0.00007 -0.00008 -0.00010 -0.00009 -0.00010 -0.00004 0.00002 -0.00001 0.00004 0.00003 -0.00002 0.00000 -0.00006 -0.00001 -0.00007 0.00000 0.00001 0.00011 0.00004 0.00006 -0.00005 -0.00004 0.00000 0.00001 -0.00009 -0.00001 0.00003 0.00005 0.00002 0.00003 0.00005 0.00004 -0.00001 0.00004 0.00005 -0.00002 0.00003 0.00001 -0.00011 0.00001 0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00004 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00019 0.00012 -0.00009 -0.00003 -0.00008 0.00007 -0.00001 0.00005 -0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00008 -0.00006 0.00000 0.00030 -0.00002 -0.00011 -0.00011 -0.00008 -0.00001 -0.00002 0.00009 0.00000 0.00000 -0.00011 0.00004 0.00014 0.00001 -0.00007 -0.00022 0.00018 -0.00004 0.00014 -0.00012 0.00001 -0.00006 -0.00010 0.00014 0.00003 -0.00001 -0.00003 -0.00007 0.00000 0.00009 0.00006 -0.00006 -0.00001 -0.00004 0.00005 0.00000 0.00000 -0.00006 0.00006 -0.00001 -0.00012 0.00013 -0.00002 0.00003 0.00005 0.00007 0.00004 -0.00015 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00005 0.00001 -0.00002 0.00009 0.00001 -0.00001 0.00000 -0.00060 -0.00057 -0.00054 -0.00042 -0.00034 -0.00048 -0.00075 -0.00057 -0.00048 -0.00060 -0.00042 -0.00033 0.00060 0.00067 0.00057 0.00046 0.00053 0.00042 -0.00073 -0.00123 -0.00058 -0.00108 -0.00047 0.00003 -0.00017 -0.00006 -0.00008 -0.00027 -0.00016 -0.00018 -0.00027 -0.00016 -0.00018 0.00043 0.00050 0.00042 0.00048 0.00055 0.00046 0.00056 0.00062 0.00054 -0.00044 -0.00039 -0.00029 -0.00052 -0.00046 -0.00037 -0.00052 -0.00047 -0.00037 0.00023 0.00017 0.00010 0.00011 0.00005 -0.00001 0.00022 0.00016 0.00009 0.00040 0.00030 0.00037 0.00030 0.00020 0.00027 0.00032 0.00021 0.00028 0.00108 0.00108 0.00110 0.00063 0.00064 0.00066 0.00059 0.00039 0.00054 0.00034 0.00049 0.00029 -0.00013 -0.00012 0.00007 0.00008 0.00013 0.00006 -0.00007 -0.00014 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00004 0.00006 0.00003 -0.00031 -0.00031 -0.00025 -0.00036 -0.00036 -0.00031 -0.00024 -0.00024 -0.00019 -0.00007 0.00000 -0.00004 0.00003 0.00008 0.00001 0.00011 0.00004 2.76395 2.78914 2.80483 2.79141 2.65887 2.49524 1.96235 2.93014 2.93230 2.09302 2.09514 2.92252 2.09407 2.09867 2.93046 2.09394 2.09389 2.93167 2.09253 2.09582 2.10215 2.08068 2.09263 2.09001 2.94177 2.88891 2.10524 2.67493 2.67782 2.67166 2.07497 2.66767 2.07003 2.88817 2.09152 2.10717 2.67165 2.07107 2.67535 2.07134 2.08980 2.08626 2.08521 2.07132 1.99499 2.05680 2.15453 2.07035 1.99621 1.98259 1.88559 1.92085 1.89817 1.91271 1.85957 2.01180 1.90412 1.88894 1.89459 1.90285 1.85534 2.00215 1.90573 1.91807 1.93148 1.85239 1.84720 1.98669 1.91602 1.90051 1.89087 1.90108 1.86478 1.99152 1.93165 1.88917 1.89737 1.87015 1.87993 1.97194 1.89590 1.89458 1.92275 1.92216 1.85235 2.21025 2.03492 2.03787 1.97346 1.84149 1.88831 1.94978 1.89282 1.91662 2.11019 2.08774 2.08436 2.10286 2.08835 2.09179 2.09671 2.06902 2.11735 1.86151 1.90293 1.91080 1.94314 1.93996 1.90468 2.09313 2.09410 2.09593 2.09956 2.09164 2.09196 1.92711 1.93610 1.91825 1.89729 1.89433 1.88982 2.08967 2.09597 2.09752 1.09509 -3.05216 -1.00170 3.02175 -1.16140 0.92117 0.59035 -1.55623 2.67053 -2.49151 1.64509 -0.41133 -1.57454 2.56964 0.56276 1.51028 -0.62873 -2.63560 3.00724 -0.15315 -0.07419 3.04861 -0.05511 3.10531 1.16600 -2.98100 -0.96926 -3.00976 -0.87357 1.13816 -0.98591 1.15027 -3.12118 -1.53327 0.64592 2.66484 2.64959 -1.45442 0.56450 0.62310 2.80228 -1.46199 -0.90377 1.21898 -3.02828 -3.04505 -0.92230 1.11362 1.22403 -2.93641 -0.90049 0.80738 2.97249 -1.28353 -1.35820 0.80691 2.83407 2.92873 -1.18935 0.83782 1.30442 -2.85481 -0.81740 -0.83223 1.29172 -2.95404 -2.85457 -0.73062 1.30680 -2.70990 1.49903 -0.61569 0.41481 -1.65945 2.50902 1.84638 -1.24938 -2.28575 0.90169 -0.18490 3.00253 -3.10848 0.01241 -0.01264 3.10825 3.10576 -0.02097 0.00932 -3.11740 0.00525 3.13856 -3.11560 0.01772 0.00135 -3.13430 3.12765 -0.00800 3.12723 -1.05143 1.03794 1.05324 -3.12542 -1.03605 -1.07421 1.03031 3.11968 0.00550 3.13901 -3.12781 0.00570 -0.00880 3.14089 3.12685 -0.00665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.007868 0.001635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.733472e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 11 15 8 9 10 10 33 5 6 24 25 7 26 27 8 20 21 9 22 23 28 29 30 31 11 12 32 13 14 16 34 17 35 18 36 37 19 38 19 39 40 41 42 43 1.4626 1.476 1.4843 1.4771 1.407 1.3204 1.0384 1.5506 1.5517 1.1076 1.1087 1.5466 1.1081 1.1106 1.5507 1.1081 1.108 1.5513 1.1073 1.1091 1.1124 1.101 1.1074 1.106 1.5567 1.5288 1.114 1.4155 1.417 1.4138 1.098 1.4117 1.0954 1.5283 1.1068 1.115 1.4138 1.096 1.4157 1.0961 1.1059 1.104 1.1034 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 8 9 10 5 5 5 6 6 24 4 4 4 7 7 26 4 4 4 8 8 20 5 5 5 9 9 22 2 2 2 6 6 28 2 2 2 7 7 30 2 2 3 1 1 1 10 10 12 11 11 13 12 12 16 12 12 17 1 1 1 18 18 36 13 13 19 14 14 19 15 15 15 40 40 41 16 16 17 1 2 2 2 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 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 15 9 10 10 33 6 24 25 24 25 25 7 26 27 26 27 27 8 20 21 20 21 21 9 22 23 22 23 23 6 28 29 28 29 29 7 30 31 30 31 31 3 11 11 10 12 32 12 32 32 13 14 14 16 34 34 17 35 35 18 36 37 36 37 37 19 38 38 19 39 39 40 41 42 41 42 42 17 43 43 114.2934 117.8393 123.4511 118.6241 114.3788 113.5896 108.037 110.0539 108.7635 109.5903 106.546 115.267 109.0977 108.2298 108.5474 109.0288 106.3033 114.6973 109.1913 109.9035 110.6717 106.139 105.8374 113.8301 109.775 108.8908 108.3386 108.9301 106.8418 114.0978 110.6752 108.2456 108.7234 107.141 107.7146 112.9757 108.6343 108.5511 110.169 110.1375 106.1235 126.636 116.5932 116.763 113.075 105.5092 108.187 111.7107 108.454 109.8148 120.907 119.6155 119.4255 120.4849 119.657 119.8475 120.1333 118.5531 121.3079 106.6577 109.0282 109.4779 111.3302 111.1495 109.1391 119.9276 119.9832 120.0876 120.2953 119.8442 119.8596 110.4153 110.9319 109.9104 108.7058 108.538 108.2736 119.7286 120.091 120.1787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 11 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 33 33 6 6 6 24 24 24 25 25 25 5 5 5 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 2 2 2 3 3 3 1 1 10 10 32 32 11 11 14 14 11 11 13 13 12 12 34 34 12 12 35 35 1 1 1 36 36 36 37 37 37 13 13 38 38 14 14 39 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 11 11 11 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 10 12 32 18 36 37 6 28 29 6 28 29 7 30 31 7 30 31 3 11 3 11 2 11 7 26 27 7 26 27 7 26 27 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 1 12 32 1 12 32 13 14 13 14 13 14 16 34 16 34 17 35 17 35 19 38 19 38 19 39 19 39 40 41 42 40 41 42 40 41 42 17 43 17 43 16 43 16 62.7785 -174.8434 -57.3622 173.1576 -66.5236 52.8067 33.8672 -89.133 153.0373 -142.7189 94.2809 -23.5488 -90.2487 147.1912 32.2115 86.5065 -36.0537 -151.0333 172.3437 -8.7045 -4.2172 174.7346 -3.1306 177.9192 66.8168 -170.7952 -55.5301 -172.4308 -50.0428 65.2223 -56.4734 65.9145 -178.8204 -87.8745 36.9798 152.6599 151.7826 -83.3631 32.317 35.669 160.5233 -83.7966 -51.7567 69.865 -173.4911 -174.4387 -52.817 63.8269 70.1614 -168.2169 -51.573 46.2466 170.3015 -73.5469 -77.8256 46.2294 162.381 167.7914 -68.1537 47.9979 74.7147 -163.5858 -46.8547 -47.7005 73.999 -169.2699 -163.5727 -41.8732 74.8579 -155.3275 85.8259 -35.3395 23.7305 -95.1161 143.7185 105.7557 -71.6064 -130.9944 51.6436 -10.622 172.016 -178.0953 0.7177 -0.7283 178.0847 177.9392 -1.2047 0.5378 -178.6061 0.301 179.8283 -178.5098 1.0175 0.0779 -179.58 179.1977 -0.4602 179.1948 -60.2247 59.4843 60.367 -179.0525 -59.3436 -61.5343 59.0461 178.7551 0.3191 179.8517 -179.2078 0.3249 -0.5084 179.9594 179.1494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:18,15,4,5,19,16,17,6,7,13,14,8,9,12,11,10,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,16.3,17.2/rA:43ONN2CCCCCCC3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s2s3;s1s10;s11;s12;s12;s1;s13;s14;s15;s16s17;s6;s6;s7;s7;s4;s4;s5;s5;s8;s8;s9;s9;s11;s3;s13;s14;s15;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.410947 0.000000 2.923754 2.344901 0.000000 6.216133 2.980182 4.694052 0.000000 6.540785 3.159742 4.579057 1.529292 0.000000 5.513986 2.518451 4.713865 1.528865 2.551533 0.000000 5.578505 2.447921 3.365558 2.581146 1.527947 3.179482 0.000000 4.000279 1.461914 3.624507 2.567301 3.359002 1.527729 3.302180 0.000000 4.438977 1.459973 2.891823 3.085874 2.560867 2.910248 1.526251 2.518084 0.000000 2.411875 1.357028 1.298562 4.041514 4.229251 3.724239 3.278675 2.445598 2.447632 0.000000 1.418465 2.475985 2.417073 4.990621 5.497959 4.380786 4.732070 2.888189 3.778221 1.523903 0.000000 2.410086 3.541517 2.968420 5.490923 6.160759 5.133511 5.509023 3.792294 4.882088 2.505449 1.512256 0.000000 3.626326 3.985766 3.933764 5.201880 6.157996 4.900206 5.834772 3.793124 5.393850 3.314455 2.500105 1.384543 0.000000 2.783116 4.562449 3.268667 6.619087 7.126122 6.401795 6.296976 5.065664 5.745404 3.314795 2.500181 1.384681 2.415984 0.000000 1.422244 3.370596 3.381671 6.294220 6.435586 5.435144 5.428270 4.014677 4.060745 2.792672 2.350053 3.690543 4.789437 4.174864 0.000000 4.753473 5.267177 4.914911 6.151289 7.140759 6.046474 6.879397 5.089331 6.622234 4.536139 3.781940 2.398059 1.394874 2.789836 6.029181 0.000000 4.146184 5.715909 4.400554 7.388451 7.990556 7.316378 7.275404 6.097001 6.911484 4.536281 3.781923 2.398022 2.789619 1.394891 5.553531 2.415945 0.000000 2.391114 4.830685 4.495201 7.775628 7.816797 6.909676 6.709114 5.514790 5.342086 4.180191 3.675284 4.797696 5.991649 4.952646 1.513900 7.114472 6.264568 0.000000 4.961439 6.011241 5.108868 7.183447 7.997048 7.163643 7.534448 6.106851 7.293168 5.037063 4.281254 2.768998 2.415910 2.416071 6.348431 1.394827 1.394871 7.231076 0.000000 5.942221 2.926860 5.216411 2.167018 2.655258 1.096615 3.285236 2.168512 2.879718 4.255155 4.986884 5.943651 5.852319 7.186335 5.599398 7.059598 8.199407 6.991478 8.144166 0.000000 6.045427 3.417623 5.557673 2.146865 3.438287 1.097750 4.236037 2.132186 3.986924 4.489533 4.865802 5.461958 4.982908 6.799075 6.054276 6.037414 7.605727 7.523726 7.277273 1.748251 0.000000 5.412238 2.622263 2.841173 2.887635 2.143362 3.682033 1.095569 3.591754 2.179792 3.044130 4.505791 5.026048 5.353858 5.672134 5.517575 6.259413 6.533572 6.791747 6.796352 4.055705 4.658578 0.000000 6.283171 3.366363 3.975920 3.494122 2.135533 4.114830 1.096973 4.303461 2.143137 4.102773 5.598128 6.427645 6.854578 7.102640 5.994001 7.882183 8.098700 7.136906 8.451549 4.014008 5.174973 1.756391 0.000000 7.236052 4.051792 5.767677 1.097309 2.131622 2.139335 3.488876 3.447625 4.106781 5.113565 5.976877 6.385620 5.925784 7.539093 7.319283 6.761465 8.212082 8.806511 7.866241 2.613308 2.302702 3.806247 4.260499 0.000000 5.913450 2.976483 4.265172 1.096345 2.173038 2.176211 2.835312 2.691564 3.403440 3.719248 4.596413 4.823081 4.437732 5.883867 6.233081 5.254030 6.521454 7.723922 6.246722 3.067513 2.639305 2.714152 3.833811 1.758455 0.000000 7.367503 4.074433 5.137217 2.146567 1.097098 3.477011 2.141637 4.321187 3.484133 4.984541 6.288273 6.779284 6.707301 7.651654 7.360840 7.539756 8.390789 8.727614 8.339941 3.658056 4.225612 2.402270 2.454762 2.389267 2.512088 0.000000 7.086360 3.697290 5.345844 2.156282 1.097337 2.761650 2.153932 3.768872 2.864144 4.908710 6.139518 6.963986 6.989325 7.980546 6.780708 8.047195 8.921526 8.110505 8.951376 2.422865 3.593317 3.042055 2.408284 2.470848 3.072120 1.753904 0.000000 3.866108 2.099998 4.203024 3.489985 4.209983 2.149798 4.104934 1.096260 3.024011 2.940572 3.021033 4.128423 4.220648 5.407471 3.643213 5.573074 6.518075 5.065995 6.587466 2.404895 2.505090 4.518190 5.001797 4.262473 3.747257 5.238702 4.409390 0.000000 3.970102 2.104650 3.746015 2.864743 3.935582 2.099751 3.954498 1.090954 3.385454 2.594649 2.664536 3.164458 2.861859 4.508444 4.337711 4.101287 5.381023 5.834699 5.215630 3.008239 2.303036 3.980383 5.024081 3.637377 2.615359 4.746575 4.516073 1.766697 0.000000 4.245625 2.104738 2.681886 4.151939 3.474789 3.979584 2.154794 3.384860 1.097493 2.582841 3.909107 5.081718 5.835651 5.736369 3.720279 7.051385 6.969348 4.798385 7.548463 3.890664 5.038702 2.608250 2.357735 5.175661 4.378807 4.273482 3.730622 3.728845 4.197278 0.000000 4.989904 2.117315 3.909764 3.242442 2.736660 2.757901 2.176733 2.662096 1.096343 3.287581 4.405369 5.628946 6.062695 6.593960 4.375738 7.350068 7.793984 5.603234 8.125108 2.325690 3.784644 3.086716 2.583565 4.117507 3.851846 3.762500 2.617947 2.882352 3.703271 1.742231 0.000000 2.005747 2.590180 3.336416 4.832178 5.540485 3.943933 5.012371 2.446001 3.960791 2.186933 1.094037 2.113786 2.599985 3.314451 2.574907 3.964872 4.466039 3.942880 4.723676 4.523946 4.251580 4.963222 5.938685 5.730573 4.565382 6.417197 6.069570 2.297067 2.181356 4.278199 4.352801 0.000000 3.840388 2.435870 1.020623 4.392323 3.976601 4.636510 2.624765 3.821293 2.469682 1.922125 3.307995 3.898769 4.713674 4.227259 4.056387 5.664691 5.266712 5.145994 5.903146 5.038636 5.586835 2.059712 3.082285 5.449274 4.060595 4.442781 4.732301 4.501446 4.110969 2.205536 3.548362 4.104858 0.000000 3.992118 3.717110 4.292931 4.561310 5.691522 4.117633 5.593149 3.149567 5.137043 3.417843 2.730668 2.165410 1.083520 3.407177 4.928847 2.136340 3.872734 6.248674 3.387621 5.089307 4.043588 5.269038 6.664104 5.194719 3.901408 6.298994 6.441514 3.550097 2.107038 5.745281 5.657292 2.437192 4.959715 0.000000 2.510204 4.742964 3.116901 7.108082 7.421916 6.866169 6.404878 5.475428 5.760656 3.403072 2.728479 2.165693 3.408307 1.085891 3.802488 3.875512 2.140512 4.332919 3.391458 7.538682 7.381685 5.809377 7.089591 8.097421 6.456545 7.972538 8.228537 5.743576 5.105880 5.544933 6.620289 3.676245 4.075925 4.319727 0.000000 2.090588 2.873415 2.856009 5.819918 5.729741 5.107424 4.597290 3.820543 3.235406 2.442581 2.648540 4.045075 5.141058 4.532197 1.093934 6.402822 5.925035 2.116141 6.733021 5.180816 5.885451 4.745334 5.046079 6.875986 5.830821 6.630400 6.043060 3.614869 4.334037 2.721650 3.599255 3.023975 3.312643 5.248902 4.119520 0.000000 2.070125 3.384290 4.054431 6.092810 6.381081 5.015768 5.584134 3.648760 4.137626 3.164247 2.609476 4.007922 4.868251 4.752996 1.095970 6.178915 6.088521 2.146709 6.698086 5.104636 5.511519 5.819934 6.217219 7.043426 6.146777 7.382330 6.618247 3.013025 4.023882 4.015067 4.219641 2.352135 4.673494 4.785903 4.578602 1.784405 0.000000 5.707945 5.888052 5.799382 6.305422 7.438224 6.250652 7.386883 5.497129 7.232908 5.341754 4.652829 3.384267 2.154318 3.875912 6.922564 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3.491186 2.615998 1.546580 3.229698 0.000000 4.339226 1.484254 3.786227 2.612155 3.436426 1.550708 3.388815 0.000000 4.952571 1.477145 2.913460 3.091119 2.595633 2.918881 1.551342 2.536276 0.000000 2.519407 1.406953 1.320401 4.048357 4.255399 3.794128 3.309032 2.546517 2.480467 0.000000 1.462625 2.522655 2.453158 4.788017 5.392903 4.350195 4.708087 2.932792 3.888167 1.556712 0.000000 2.381666 3.303638 3.329735 4.616402 5.458042 4.489094 5.067209 3.395894 4.653820 2.553692 1.528803 0.000000 3.375988 4.145308 4.678524 4.915372 6.060284 4.634750 5.976803 3.715322 5.555932 3.726915 2.562018 1.415494 0.000000 3.045237 3.917057 3.349997 4.864561 5.499741 5.164627 5.050198 4.305252 5.009596 3.043958 2.546828 1.417027 2.445904 0.000000 1.475986 4.144738 3.109797 6.961242 7.268382 6.370012 6.229592 4.849103 5.132376 3.046409 2.468628 3.751159 4.666539 4.451316 0.000000 4.553604 5.269165 5.725186 5.406256 6.630236 5.400675 6.741694 4.790201 6.584538 4.892544 3.861883 2.456196 1.413790 2.828986 5.933233 0.000000 4.308523 5.089585 4.698291 5.360761 6.122562 5.861922 5.935045 5.259838 6.129231 4.391136 3.847302 2.451380 2.821180 1.411683 5.760589 2.447068 0.000000 2.409904 5.641724 4.282820 8.405209 8.704652 7.865939 7.615644 6.343754 6.589342 4.455858 3.758532 4.764958 5.596972 5.283518 1.528343 6.721780 6.457710 0.000000 4.934906 5.668936 5.734869 5.612560 6.657418 5.967071 6.722636 5.467024 6.834686 5.162474 4.365521 2.837233 2.447842 2.452257 6.399531 1.413766 1.415740 7.101222 0.000000 6.474457 2.968126 5.345587 2.183126 2.678114 1.108052 3.305895 2.201275 2.888594 4.350987 5.088386 5.444830 5.658324 6.129485 6.848579 6.488414 6.903486 8.372811 7.065367 0.000000 6.254292 3.444183 5.748786 2.192310 3.497802 1.108022 4.301652 2.141875 4.002227 4.566210 4.806590 4.757944 4.564962 5.544984 6.905513 5.194812 6.074663 8.362859 5.917312 1.767940 0.000000 5.327307 2.676270 2.967740 2.952678 2.185593 3.756137 1.107300 3.688091 2.171112 3.005573 4.344778 4.527879 5.560424 4.253834 5.917579 6.231489 5.098618 7.205461 6.030021 4.099761 4.756014 0.000000 6.601987 3.446128 4.067042 3.547295 2.175456 4.166026 1.109062 4.386262 2.180141 4.142934 5.630198 6.080379 7.053274 5.978896 6.887331 7.818758 6.864661 8.222073 7.733700 4.026515 5.241337 1.779816 0.000000 7.166830 4.090621 5.962097 1.107579 2.166698 2.177210 3.536482 3.495887 4.139141 5.120811 5.741221 5.399635 5.488716 5.607224 7.990239 5.765086 5.879482 9.423122 5.952596 2.665386 2.358110 3.876128 4.333614 0.000000 5.573082 2.944827 4.432855 1.108696 2.193748 2.188774 2.853863 2.701281 3.362640 3.638165 4.209501 3.776480 4.118154 3.864665 6.515366 4.499318 4.268779 7.879687 4.567365 3.079082 2.689677 2.762186 3.881073 1.776331 0.000000 7.342265 4.148983 5.320834 2.180977 1.108137 3.532761 2.170294 4.409899 3.530600 4.993656 6.108966 5.981760 6.589167 5.784952 8.036376 6.970857 6.217069 9.414424 6.795712 3.692660 4.300029 2.456824 2.516249 2.424688 2.559377 0.000000 7.434296 3.775394 5.495864 2.171415 1.110550 2.789658 2.178354 3.835997 2.921182 4.972457 6.136246 6.342156 6.872320 6.516042 7.883883 7.500692 7.176411 9.360399 7.640549 2.427488 3.629093 3.089214 2.444703 2.512458 3.095813 1.775451 0.000000 4.569532 2.146231 4.343387 3.543905 4.290509 2.179348 4.191698 1.112391 3.055602 3.111211 3.311646 4.035887 4.218278 5.128547 4.811559 5.399331 6.135671 6.296577 6.252941 2.441047 2.513546 4.615416 5.076091 4.325433 3.774547 5.331343 4.475225 0.000000 3.928990 2.106788 3.935748 2.936420 4.032622 2.150195 4.057964 1.101019 3.402727 2.646588 2.490271 2.568214 2.653136 3.604193 4.707992 3.713104 4.441326 6.109937 4.487886 3.065496 2.346802 4.099221 5.128989 3.701143 2.656103 4.857599 4.602022 1.787454 0.000000 4.883248 2.110354 2.610759 4.173246 3.527989 3.990432 2.194905 3.392623 1.107382 2.608817 4.098708 5.080266 6.134780 5.372533 4.810423 7.235740 6.599969 6.179527 7.438528 3.896593 5.052454 2.605453 2.411369 5.223641 4.354148 4.344424 3.804335 3.738458 4.202616 0.000000 5.699398 2.108229 3.921828 3.214981 2.758356 2.707931 2.193444 2.618111 1.105968 3.339989 4.581054 5.389145 6.110145 5.909298 5.757012 7.162095 6.990717 7.247909 7.554610 2.277468 3.737849 3.086773 2.619628 4.128716 3.789689 3.803881 2.663934 2.843472 3.668102 1.769095 0.000000 2.097025 2.641579 3.284049 4.877347 5.628996 4.098419 5.096193 2.593206 4.065681 2.182284 1.114042 2.175547 2.647011 3.459515 2.690507 4.057167 4.624864 4.029154 4.866395 4.766598 4.403729 4.951370 6.038870 5.775660 4.471464 6.466826 6.226427 2.632285 2.164648 4.359592 4.511420 0.000000 3.806523 2.595678 1.038403 4.782753 4.318106 4.926718 2.890183 4.064728 2.497600 1.988375 3.384763 4.194114 5.512092 4.098278 3.984919 6.504318 5.355782 5.135991 6.439738 5.233474 5.908619 2.433148 3.244757 5.860061 4.483521 4.845509 5.002569 4.651318 4.427384 1.999253 3.536692 4.113974 0.000000 3.582393 4.268416 5.114207 5.189853 6.404462 4.582508 6.359615 3.586090 5.722523 4.018805 2.767294 2.178844 1.098018 3.440448 4.641732 2.179369 3.918951 5.604883 3.441899 5.522651 4.373099 6.109245 7.438298 5.744159 4.579891 7.062628 7.085035 3.809330 2.552920 6.307868 6.112978 2.391326 5.951857 0.000000 2.994323 3.843707 2.664280 5.089023 5.417047 5.478809 4.704966 4.590068 4.721661 2.793224 2.721059 2.166042 3.430198 1.095412 4.233013 3.924128 2.190863 5.024182 3.452756 6.333716 6.042667 3.799218 5.503353 5.931243 4.155889 5.663541 6.443396 5.420823 4.114335 4.899323 5.730142 3.791526 3.341637 4.333283 0.000000 2.113920 3.810221 2.481785 6.738467 6.813475 6.236212 5.620190 4.791173 4.525685 2.740668 2.776185 4.149390 5.247002 4.672063 1.106764 6.512213 6.053971 2.188905 6.856540 6.602205 6.923529 5.341783 6.145746 7.816661 6.373422 7.569573 7.389108 4.812178 4.864576 4.016116 5.191079 3.135342 3.183949 5.312613 4.235703 0.000000 2.125891 4.141559 3.744447 6.950968 7.364450 6.128277 6.445851 4.582913 5.182232 3.346774 2.681071 4.044319 4.710578 5.014899 1.115044 6.063087 6.298161 2.192919 6.749147 6.533066 6.567278 6.302773 7.140238 7.944945 6.624570 8.233504 7.868398 4.303742 4.491971 4.948614 5.612293 2.420407 4.554643 4.428432 4.968402 1.810379 0.000000 5.425299 6.074363 6.739923 5.979665 7.325000 5.872777 7.585504 5.383493 7.400634 5.824344 4.739434 3.447497 2.179130 3.924918 6.738631 1.095963 3.441762 7.489266 2.180231 6.943877 5.466857 7.156801 8.679780 6.190476 5.163648 7.671438 8.124058 5.879993 4.291336 8.110779 7.873103 4.741420 7.516694 2.508027 5.019989 7.391659 6.745538 0.000000 5.060000 5.799376 5.142738 5.908666 6.495218 6.614570 6.278018 6.115807 6.673324 5.068392 4.721267 3.443410 3.917239 2.175855 6.470209 3.440027 1.096102 7.067224 2.179671 7.624692 6.894295 5.333796 7.106089 6.380433 4.805286 6.420166 7.588576 7.050310 5.384431 7.086009 7.598079 5.591889 5.687069 5.014923 2.526421 6.667343 7.121105 4.347438 0.000000 3.386277 6.219539 4.901251 9.108778 9.315620 8.483491 8.157123 6.957299 7.030352 5.136294 4.616303 5.760049 6.582730 6.316546 2.176669 7.759445 7.529862 1.105866 8.182814 8.876724 9.013432 7.836668 8.671728 10.151089 8.675670 10.071955 9.886832 6.785875 6.850160 6.498459 7.604103 4.762044 5.631589 6.499321 5.999622 2.539161 2.548315 8.501957 8.129950 0.000000 2.667893 6.167845 5.040756 8.784011 9.253712 8.189765 8.288882 6.659784 7.267863 5.018265 4.010836 4.804698 5.394006 5.421066 2.181806 6.438752 6.455968 1.104011 6.914471 8.771854 8.555574 7.865908 8.986143 9.745253 8.207843 9.966460 9.931701 6.574962 6.274761 6.983051 7.892136 4.152211 5.971990 5.318998 5.358094 3.107919 2.539211 7.095113 7.125211 1.795794 0.000000 2.646128 5.936854 4.185573 8.601686 8.809819 8.253069 7.655868 6.786864 6.804919 4.625056 4.059540 4.878329 5.849807 5.096022 2.168427 6.846181 6.208647 1.103450 7.006146 8.806161 8.812170 7.112546 8.212066 9.624930 7.992073 9.415143 9.544016 6.899151 6.527624 6.349418 7.586110 4.586680 5.004218 6.053896 4.682022 2.523758 3.104005 7.693282 6.665989 1.793451 1.788966 0.000000 5.990046 6.681776 6.754109 6.304618 7.365000 6.774176 7.552525 6.425960 7.791081 6.223910 5.461553 3.933324 3.441873 3.445257 7.459893 2.180374 2.183092 8.089946 1.096091 7.878125 6.641626 6.840600 8.540411 6.493850 5.265021 7.382848 8.348697 7.226783 5.448643 8.428788 8.497682 5.942687 7.416268 4.347991 4.361355 7.926632 7.819340 2.512757 2.512477 9.182515 7.853232 7.947541 0.000000 0.4212630 0.3004760 0.2135905 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 12081 LenP2D= 38560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.51D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 232 232 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -807.263065100241 -807.326224139300 -0.063159039059 -807.569256450281 -0.243032310981 -806.663524992389 0.905731457891 -807.557060764521 -0.893535772132 -807.672375397638 -0.115314633116 -807.672693227194 -0.000317829556 -807.672939234024 -0.000246006829 -807.672960493094 -0.000021259071 -807.672874086782 0.000086406312 -807.672876931208 -0.000002844426 -807.672875631062 0.000001300145 -807.672877527893 -0.000001896830 -807.672877602213 -0.000000074320 -807.672877606596 -0.000000004383 -807.672877606691 -0.000000000095 -807.672877606707 -0.000000000015 -807.672877607 17 8.048819632563e+02 -4.885428218372e+03 1.769849940345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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. -1.95003790e+00 2.22688642e-01 -8.54596740e-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 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 0.027079273 -0.010633240 0.012632198 -0.024853905 -0.003368446 -0.027509526 0.019870371 -0.013327942 0.016509512 -0.007554703 0.001758466 -0.001974049 0.000051154 0.003296201 0.005094737 -0.001021292 0.000596146 -0.002261929 -0.015118221 0.000840387 0.005770230 -0.004827129 -0.002553991 -0.009201280 0.004741039 0.006270846 0.008119347 0.014030436 0.009782481 0.008898935 0.003454698 0.020645497 -0.007132102 -0.017433949 -0.026839241 -0.004122629 0.001693288 0.012817216 -0.007389737 0.013654808 -0.005443648 0.015475926 -0.004639704 -0.022488874 -0.000297938 -0.000417206 0.011742864 -0.005173874 0.007314838 -0.001597797 0.006389186 0.008693187 -0.001856163 -0.000433586 0.009321871 0.010040862 0.002306107 -0.006792170 -0.003178274 -0.000091820 0.002414267 0.001015655 -0.006850713 0.007163849 -0.000003294 0.002318376 -0.005177535 -0.002709741 0.006936569 -0.002957514 0.006368391 -0.001932100 0.006906671 0.002151342 0.002418014 -0.003005689 0.004767933 0.004985659 -0.006292394 -0.002887724 -0.004388012 0.000460752 -0.004181806 -0.011104976 0.008613956 0.002091200 0.001958608 0.005919773 -0.004859125 0.002770626 -0.003981369 0.001071545 -0.006332293 -0.010018748 0.005563338 -0.008862589 -0.008702772 0.001220234 0.012490680 -0.006907741 -0.000558438 -0.005787519 -0.004778012 -0.005669443 -0.001083482 -0.009460244 0.004681461 0.005982937 -0.007146977 0.002405206 -0.010918141 0.000007575 0.006091208 -0.003387063 0.004955067 -0.001204640 0.004361742 -0.004926572 -0.005002181 -0.001288702 0.004160004 -0.001469497 -0.004914761 0.000613213 -0.000439592 0.006038254 0.004893760 0.005054617 0.000981178 0.027509526 0.008581716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.699793125367 -807.699833723253 -0.000040597886 -807.700082896359 -0.000249173107 -807.700082599832 0.000000296527 -807.700083744399 -0.000001144566 -807.700084848796 -0.000001104398 -807.700085114512 -0.000000265716 -807.700085124064 -0.000000009552 -807.700085124201 -0.000000000137 -807.700085124248 -0.000000000047 -807.700085124 10 8.034574978914e+02 -4.860277748983e+03 1.758319278232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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 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 -18.744011 -14.019743 -13.952679 -9.961046 -9.952018 -9.934012 -9.933511 -9.919813 -9.909141 -9.903198 -9.902856 -9.902529 -9.902065 -9.899779 -9.898017 -9.896644 -9.895093 -9.893633 -9.869144 -0.917190 -0.873376 -0.784270 -0.771266 -0.725497 -0.709418 -0.697393 -0.668485 -0.658697 -0.641019 -0.612123 -0.597740 -0.552475 -0.542485 -0.528081 -0.522927 -0.512241 -0.480628 -0.473320 -0.454953 -0.441654 -0.422960 -0.416555 -0.408422 -0.399159 -0.397800 -0.391445 -0.385062 -0.373812 -0.373407 -0.366933 -0.361732 -0.345124 -0.341911 -0.330095 -0.324661 -0.319954 -0.314040 -0.302647 -0.298658 -0.296017 -0.289684 -0.289506 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0.815724 0.842345 0.865942 0.877068 0.889333 0.904192 0.912238 0.923643 0.925307 0.937082 0.948754 0.970219 0.977803 0.987871 0.989742 1.002885 1.015183 1.035590 1.040310 1.052168 1.061885 1.073131 1.090939 1.098324 1.112655 1.119875 1.130935 1.131386 1.143622 1.163356 1.169012 1.174396 1.201297 1.202855 1.234533 1.248014 1.283681 1.312259 1.320128 1.345683 1.370010 1.394820 1.420967 1.469523 1.514675 1.524843 1.603913 1.830677 22.329402 22.472231 22.507693 22.540574 22.551983 22.564043 22.572128 22.591435 22.638882 22.646515 22.649702 22.668621 22.676265 22.689121 22.697909 22.789280 31.534796 31.596518 41.591961 29.117076 22.046709 22.047174 15.957333 15.957721 15.958325 15.958211 15.959625 15.954104 15.957809 15.954810 15.955620 15.956354 15.955810 15.957867 15.958580 15.958482 15.954225 15.956698 2.394745 1.846291 1.892478 1.512310 1.438595 1.446615 1.550917 1.605118 1.565155 1.537470 1.502897 1.604474 1.542923 1.413161 1.492369 1.472270 1.253063 1.390836 1.211637 1.081462 1.266638 1.176828 1.240250 1.327681 1.178104 1.247206 1.082938 1.130902 1.253248 1.196108 1.182518 1.181516 1.297643 1.272877 1.166885 1.286331 1.232830 1.120651 1.170652 1.323169 1.297414 1.353942 1.299659 1.150186 1.295340 1.470545 2.052275 1.162084 1.238284 1.933900 2.094855 1.767967 1.526280 1.381492 1.829123 1.314675 1.297249 1.162229 1.240433 1.402167 1.318438 1.526679 1.391760 1.203982 1.325121 1.286674 1.101694 1.256348 1.140735 1.277232 1.236299 1.264630 1.336504 1.399543 1.227129 1.367773 1.283804 1.279816 1.360143 1.374515 1.290160 1.272180 1.227835 1.408358 1.230785 1.437103 1.524392 1.270087 1.609823 1.181141 1.326854 1.513691 1.562699 1.303525 1.268318 1.516606 1.293268 1.290308 1.293781 1.343208 1.422845 1.558938 1.341222 1.607083 1.539264 1.499165 1.754432 1.648538 1.636533 1.519770 1.641710 1.773303 1.695155 2.011534 1.987594 2.089472 1.805608 1.605305 1.950920 2.127273 1.760785 2.012536 2.157413 2.292510 1.876964 2.075064 2.399037 2.252155 2.195876 2.136039 1.951365 1.815928 2.088653 2.288605 1.988216 2.108135 2.616478 2.181432 2.118724 2.085696 2.128710 1.893412 2.886622 2.619063 1.893505 2.082335 2.093401 2.029453 2.553964 2.129435 2.109135 2.437958 2.420354 2.779801 2.636950 2.613310 2.960815 2.820980 2.951716 2.783383 2.880205 2.896488 2.893397 3.034170 2.916769 2.929637 2.958922 2.922051 2.910193 2.875846 2.935959 2.964353 2.860756 2.743099 2.674522 2.693859 2.690148 2.642665 2.683653 2.755300 2.647126 2.680979 2.696533 2.743604 2.722561 2.740299 2.706927 2.798397 2.725135 3.071094 2.829486 2.850669 2.790622 2.826072 2.935790 3.277908 3.169601 3.355809 4.137474 5.274578 57.407961 57.416144 57.409714 57.403871 57.409210 57.404410 57.407479 57.400956 57.388592 57.389338 57.389057 57.383979 57.380020 57.392442 57.392968 57.382758 80.069732 80.067792 105.842964 8.034574978914D+02 PT9229.700S Thu May 4 15:04:37 2017 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 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 -0.241243 -0.083047 -0.277505 -0.360969 -0.419421 -0.447943 -0.370566 -0.424570 -0.480014 0.026608 -0.203672 0.483486 -0.438389 -0.372528 -0.207885 -0.255941 -0.239203 -0.701381 -0.246495 0.204390 0.221652 0.225254 0.204036 0.198355 0.211501 0.214601 0.197201 0.226937 0.224750 0.248863 0.218576 0.232535 0.213308 0.217043 0.274137 0.210393 0.173113 0.224594 0.227875 0.200675 0.226562 0.236362 0.227963 0.00000 -9.93401 -9.93351 -9.91981 -9.90914 -9.90320 -9.90286 -9.90253 -9.90207 -9.89978 -9.89802 -9.89664 -9.89509 -9.89363 -9.86914 -0.91719 -0.87338 -0.78427 -0.77127 -0.72550 -0.70942 -0.69739 -0.66849 -0.65870 -0.64102 -0.61212 -0.59774 -0.55247 -0.54249 -0.52808 -0.52293 -0.51224 -0.48063 -0.47332 -0.45495 -0.44165 -0.42296 -0.41656 -0.40842 -0.39916 -0.39780 -0.39144 -0.38506 -0.37381 -0.37341 -0.36693 -0.36173 -0.34512 -0.34191 -0.33010 -0.32466 -0.31995 -0.31404 -0.30265 -0.29866 -0.29602 -0.28968 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0.98787 0.98974 1.00289 1.01518 1.03559 1.04031 1.05217 1.06188 1.07313 1.09094 1.09832 1.11266 1.11988 1.13093 1.13139 1.14362 1.16336 1.16901 1.17440 1.20130 1.20286 1.23453 1.24801 1.28368 1.31226 1.32013 1.34568 1.37001 1.39482 1.42097 1.46952 1.51468 1.52484 1.60391 1.83068 22.32940 22.47223 22.50769 22.54057 22.55198 22.56404 22.57213 22.59144 22.63888 22.64651 22.64970 22.66862 22.67627 22.68912 22.69791 22.78928 31.53480 31.59652 41.59196 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 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 -18.74401 -14.01974 -13.95268 -9.96105 -9.95202 -9.93401 -9.93351 -9.91981 -9.90914 -9.90320 -9.90286 -9.90253 -9.90207 -9.89978 -9.89802 -9.89664 -9.89509 -9.89363 -9.86914 -0.91719 -0.87338 -0.78427 -0.77127 -0.72550 -0.70942 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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 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 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 1.13243 0.85927 0.94749 0.93138 1.12736 0.93605 1.33560 0.37851 0.15118 0.45562 1.15917 0.83109 0.81189 0.70830 0.95237 1.10966 1.01605 0.06190 0.31177 0.14757 1.15980 0.83034 0.88132 0.80546 1.04418 0.96561 0.91137 0.23777 0.36036 0.15574 1.17430 0.81427 0.72271 0.63998 0.90631 0.89782 0.84974 0.15676 0.13119 0.06000 1.17432 0.81425 0.72506 0.61934 0.88627 0.87056 0.89063 0.16979 0.11583 0.13583 1.17431 0.81419 0.72424 0.63124 0.89682 0.86467 0.89094 0.16837 0.12573 0.13034 1.17431 0.81422 0.72578 0.61415 0.92369 0.85571 0.87492 0.18710 0.05053 0.14612 1.17432 0.81418 0.73083 0.64888 0.95044 0.85732 0.82459 0.16916 0.12167 0.12636 1.17431 0.81423 0.73076 0.64941 0.81866 0.92989 0.88619 0.14219 0.15564 0.14536 1.17452 0.81405 0.77569 0.31209 0.84845 0.79034 0.87148 0.11236 0.17901 0.03454 1.17440 0.81388 0.73294 0.68829 0.83539 0.80315 0.92734 0.06676 0.02302 0.16411 1.17439 0.81386 0.75627 0.39768 0.80402 0.85674 0.92295 0.09566 -0.04363 -0.26640 1.17439 0.81403 0.75142 0.55377 0.81140 0.87461 0.92695 0.20219 0.13585 0.20707 1.17439 0.81398 0.75479 0.56350 0.79912 0.87505 0.93551 0.16499 0.11955 0.17419 1.17443 0.81422 0.74757 0.59978 0.90768 0.72772 0.94461 0.11898 0.02026 0.15332 1.17441 0.81414 0.75421 0.52466 0.80678 0.87255 0.92606 0.17805 0.13009 0.05577 1.17442 0.81413 0.75483 0.52701 0.80489 0.86668 0.93237 0.17290 0.06070 0.11621 1.17423 0.81435 0.72715 0.68103 0.88886 0.89229 0.93315 0.16249 0.16969 0.24656 1.17443 0.81416 0.75552 0.53519 0.80953 0.88069 0.90977 0.21872 0.16586 -0.02065 0.51528 0.28763 0.51337 0.27033 0.51267 0.26168 0.51295 0.28935 0.51492 0.29272 0.51101 0.27493 0.51442 0.27782 0.51392 0.29578 0.51494 0.26715 0.51834 0.23005 0.51423 0.26058 0.51567 0.27281 0.51694 0.27891 0.50679 0.27906 0.51651 0.25214 0.51011 0.20338 0.51098 0.25706 0.51601 0.32181 0.51651 0.25954 0.51612 0.25994 0.50878 0.29516 0.50952 0.26971 0.50820 0.25461 0.51615 0.25760 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 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 -0.254892 -0.109768 -0.351946 -0.353082 -0.401884 -0.420861 -0.366536 -0.417740 -0.446644 0.087471 -0.229277 0.488451 -0.451693 -0.375085 -0.208571 -0.236732 -0.224127 -0.689789 -0.243221 0.197092 0.216294 0.225651 0.197707 0.192362 0.214061 0.207760 0.190299 0.217914 0.251606 0.225189 0.211520 0.204153 0.214155 0.231354 0.286510 0.231953 0.162182 0.223954 0.223941 0.196058 0.220776 0.237187 0.226248 0.00000 -1.58257286e+00 8.52498699e-01 -7.04415770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0225 2.1668 -1.7904 4.9073 -110.4092 -112.9649 -109.6613 6.0794 -1.0793 3.0465 0.6026 -1.9531 1.3505 6.0794 -1.0793 3.0465 27.4370 23.2292 11.4052 32.8894 28.8230 15.6280 24.7605 19.3680 -6.2927 5.1080 -3686.5759 -2902.1603 -887.4688 331.2929 203.1075 290.6363 -19.8220 189.9040 -43.9167 -1060.3381 -733.3564 -647.9338 -27.9482 54.4714 114.2033 0 -807.7000851 9.982E-9 1.32E-5 0.447994,-1.4520495,1.0040555,4.5198805,-0.8024626,2.2650178 C01 [X(C16H24N2O1)] -1.5825729 0.8524987 -0.7044158 @ -0.000023431 -0.000006324 0.000004028 -0.000025982 0.000017246 -0.000041186 0.000022821 -0.000016271 0.000000538 -0.000019643 -0.000003282 -0.000002953 0.000021030 -0.000012267 0.000007170 -0.000000700 0.000015196 0.000022147 -0.000018925 0.000038863 0.000001820 0.000000068 -0.000008322 0.000016263 -0.000006166 -0.000024104 -0.000005029 0.000025366 0.000001120 0.000022819 0.000036774 0.000015892 -0.000013960 -0.000018738 -0.000050700 0.000009437 0.000014402 0.000022238 -0.000009243 0.000018125 0.000027635 0.000022929 0.000031763 0.000005771 0.000019010 -0.000010354 -0.000007975 -0.000008207 -0.000003326 0.000002091 -0.000016975 0.000021710 0.000003023 0.000003414 0.000003594 -0.000005644 0.000009683 -0.000004419 -0.000006935 -0.000004090 0.000004784 0.000004280 -0.000005748 0.000010517 -0.000001923 0.000002617 -0.000000983 -0.000002237 -0.000006510 -0.000001669 -0.000002138 -0.000007160 0.000003353 0.000004280 -0.000005828 -0.000002880 0.000004037 -0.000006083 -0.000007706 -0.000001434 -0.000007952 -0.000007257 -0.000001668 -0.000008392 0.000011463 -0.000010593 -0.000004729 0.000011649 0.000006709 0.000007287 -0.000004647 0.000009714 -0.000005623 -0.000005535 0.000004119 -0.000000195 -0.000014458 0.000005246 0.000009825 -0.000005468 -0.000010173 -0.000002654 -0.000007739 -0.000005872 -0.000008002 -0.000014262 -0.000001166 0.000002166 -0.000013700 -0.000001547 -0.000001114 0.000000780 -0.000002711 -0.000003596 -0.000001875 0.000001418 0.000001607 -0.000001784 -0.000007295 0.000008035 -0.000009267 -0.000001141 0.000002438 -0.000007296 0.000001525 0.000005667 0.000000009 0.000001317 -0.000003671 236.18399999999986 AuxInfo=1/0/N:18,15,4,5,19,16,17,6,7,13,14,8,9,12,11,10,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,16.3,17.2/rA:43ONN2CCCCCCC3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s2s3;s1s10;s11;s12;s12;s1;s13;s14;s15;s16s17;s6;s6;s7;s7;s4;s4;s5;s5;s8;s8;s9;s9;s11;s3;s13;s14;s15;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000037163 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:18,15,4,5,19,16,17,6,7,13,14,8,9,12,11,10,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,16.3,17.2/rA:43ONN2CCCCCCC3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s2s3;s1s10;s11;s12;s12;s1;s13;s14;s15;s16s17;s6;s6;s7;s7;s4;s4;s5;s5;s8;s8;s9;s9;s11;s3;s13;s14;s15;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18361.inp" -scrdir="/scratch/" chk=000037163-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 000037163 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000339 0.000075 0.104749 0.026366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.453991e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1490.8008603905 238 552 238 71 71 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 43 43 43 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 0 236.18399999999986 AuxInfo=1/0/N:18,15,4,5,19,16,17,6,7,13,14,8,9,12,11,10,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,16.3,17.2/rA:43ONN2CCCCCCC3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s2s3;s1s10;s11;s12;s12;s1;s13;s14;s15;s16s17;s6;s6;s7;s7;s4;s4;s5;s5;s8;s8;s9;s9;s11;s3;s13;s14;s15;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.753223 0.000000 2.778342 2.437236 0.000000 6.197696 3.008284 4.881019 0.000000 6.676053 3.227135 4.742307 1.550590 0.000000 5.792457 2.546999 4.882677 1.551726 2.595753 0.000000 5.800008 2.525390 3.491187 2.615999 1.546580 3.229698 0.000000 4.339226 1.484254 3.786227 2.612155 3.436427 1.550708 3.388815 0.000000 4.952571 1.477145 2.913461 3.091119 2.595633 2.918881 1.551342 2.536276 0.000000 2.519407 1.406954 1.320401 4.048358 4.255399 3.794128 3.309032 2.546517 2.480467 0.000000 1.462625 2.522656 2.453158 4.788018 5.392903 4.350195 4.708087 2.932792 3.888168 1.556713 0.000000 2.381667 3.303638 3.329736 4.616403 5.458041 4.489094 5.067209 3.395894 4.653820 2.553693 1.528804 0.000000 3.375988 4.145308 4.678524 4.915373 6.060283 4.634750 5.976803 3.715322 5.555932 3.726916 2.562018 1.415494 0.000000 3.045237 3.917058 3.349997 4.864561 5.499741 5.164627 5.050198 4.305252 5.009597 3.043959 2.546829 1.417027 2.445904 0.000000 1.475986 4.144738 3.109796 6.961242 7.268381 6.370012 6.229591 4.849102 5.132376 3.046408 2.468627 3.751159 4.666538 4.451315 0.000000 4.553605 5.269165 5.725186 5.406256 6.630236 5.400674 6.741694 4.790200 6.584538 4.892544 3.861883 2.456196 1.413790 2.828986 5.933233 0.000000 4.308523 5.089585 4.698291 5.360762 6.122562 5.861922 5.935045 5.259838 6.129232 4.391136 3.847302 2.451380 2.821181 1.411683 5.760589 2.447068 0.000000 2.409904 5.641725 4.282820 8.405210 8.704652 7.865939 7.615644 6.343754 6.589343 4.455858 3.758532 4.764959 5.596972 5.283518 1.528343 6.721780 6.457711 0.000000 4.934907 5.668936 5.734870 5.612561 6.657418 5.967071 6.722636 5.467024 6.834686 5.162475 4.365521 2.837233 2.447842 2.452257 6.399531 1.413767 1.415740 7.101222 0.000000 6.474457 2.968125 5.345587 2.183126 2.678114 1.108052 3.305894 2.201275 2.888593 4.350987 5.088386 5.444830 5.658324 6.129485 6.848578 6.488413 6.903486 8.372811 7.065368 0.000000 6.254291 3.444183 5.748786 2.192309 3.497801 1.108021 4.301652 2.141874 4.002227 4.566210 4.806590 4.757944 4.564962 5.544984 6.905512 5.194812 6.074663 8.362859 5.917313 1.767941 0.000000 5.327307 2.676270 2.967741 2.952678 2.185592 3.756137 1.107300 3.688090 2.171112 3.005572 4.344778 4.527879 5.560424 4.253834 5.917579 6.231489 5.098617 7.205461 6.030021 4.099760 4.756013 0.000000 6.601987 3.446127 4.067042 3.547295 2.175456 4.166025 1.109061 4.386262 2.180141 4.142933 5.630197 6.080379 7.053274 5.978896 6.887330 7.818758 6.864661 8.222073 7.733700 4.026514 5.241336 1.779816 0.000000 7.166830 4.090620 5.962097 1.107578 2.166698 2.177209 3.536482 3.495887 4.139141 5.120811 5.741222 5.399635 5.488716 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5.076091 4.325433 3.774547 5.331343 4.475225 0.000000 3.928991 2.106787 3.935749 2.936420 4.032622 2.150195 4.057964 1.101018 3.402727 2.646588 2.490271 2.568214 2.653136 3.604193 4.707992 3.713104 4.441327 6.109937 4.487887 3.065495 2.346802 4.099221 5.128989 3.701143 2.656103 4.857599 4.602022 1.787453 0.000000 4.883248 2.110354 2.610759 4.173247 3.527989 3.990433 2.194905 3.392624 1.107382 2.608816 4.098708 5.080266 6.134780 5.372533 4.810422 7.235740 6.599968 6.179526 7.438528 3.896593 5.052454 2.605453 2.411369 5.223641 4.354148 4.344425 3.804336 3.738459 4.202616 0.000000 5.699398 2.108229 3.921828 3.214981 2.758356 2.707931 2.193443 2.618111 1.105968 3.339989 4.581055 5.389145 6.110145 5.909299 5.757012 7.162095 6.990717 7.247909 7.554610 2.277468 3.737849 3.086772 2.619627 4.128715 3.789689 3.803880 2.663934 2.843473 3.668102 1.769095 0.000000 2.097025 2.641579 3.284049 4.877347 5.628996 4.098418 5.096193 2.593205 4.065681 2.182285 1.114042 2.175547 2.647011 3.459516 2.690507 4.057168 4.624865 4.029154 4.866396 4.766597 4.403728 4.951370 6.038869 5.775660 4.471464 6.466826 6.226427 2.632284 2.164648 4.359591 4.511420 0.000000 3.806523 2.595678 1.038403 4.782753 4.318106 4.926719 2.890182 4.064728 2.497601 1.988375 3.384763 4.194114 5.512092 4.098279 3.984919 6.504319 5.355783 5.135992 6.439739 5.233474 5.908619 2.433148 3.244757 5.860061 4.483521 4.845509 5.002569 4.651319 4.427385 1.999252 3.536692 4.113975 0.000000 3.582394 4.268417 5.114207 5.189854 6.404462 4.582508 6.359615 3.586089 5.722524 4.018805 2.767294 2.178844 1.098018 3.440448 4.641732 2.179369 3.918951 5.604883 3.441899 5.522652 4.373099 6.109245 7.438297 5.744160 4.579892 7.062628 7.085036 3.809330 2.552920 6.307868 6.112979 2.391326 5.951858 0.000000 2.994323 3.843707 2.664279 5.089023 5.417047 5.478808 4.704966 4.590067 4.721662 2.793224 2.721059 2.166043 3.430198 1.095412 4.233012 3.924128 2.190864 5.024182 3.452757 6.333715 6.042667 3.799218 5.503352 5.931243 4.155889 5.663541 6.443395 5.420823 4.114336 4.899322 5.730141 3.791526 3.341637 4.333283 0.000000 2.113919 3.810222 2.481784 6.738467 6.813474 6.236212 5.620189 4.791173 4.525685 2.740668 2.776184 4.149390 5.247001 4.672062 1.106763 6.512213 6.053971 2.188905 6.856540 6.602204 6.923529 5.341783 6.145746 7.816661 6.373422 7.569572 7.389108 4.812178 4.864576 4.016116 5.191080 3.135342 3.183949 5.312613 4.235703 0.000000 2.125890 4.141559 3.744446 6.950968 7.364450 6.128277 6.445850 4.582913 5.182232 3.346773 2.681070 4.044319 4.710577 5.014898 1.115044 6.063087 6.298161 2.192919 6.749147 6.533066 6.567278 6.302772 7.140237 7.944945 6.624569 8.233503 7.868397 4.303742 4.491971 4.948613 5.612293 2.420406 4.554643 4.428432 4.968401 1.810379 0.000000 5.425299 6.074363 6.739923 5.979665 7.325000 5.872776 7.585503 5.383493 7.400635 5.824344 4.739434 3.447497 2.179130 3.924918 6.738631 1.095963 3.441762 7.489266 2.180231 6.943876 5.466857 7.156800 8.679779 6.190477 5.163647 7.671438 8.124058 5.879993 4.291336 8.110778 7.873103 4.741420 7.516695 2.508027 5.019989 7.391658 6.745537 0.000000 5.060001 5.799376 5.142738 5.908667 6.495218 6.614570 6.278018 6.115807 6.673325 5.068392 4.721268 3.443409 3.917239 2.175855 6.470209 3.440027 1.096102 7.067224 2.179671 7.624692 6.894295 5.333796 7.106089 6.380434 4.805286 6.420166 7.588577 7.050310 5.384432 7.086009 7.598079 5.591890 5.687070 5.014923 2.526422 6.667343 7.121104 4.347438 0.000000 3.386277 6.219540 4.901251 9.108779 9.315620 8.483491 8.157123 6.957300 7.030352 5.136294 4.616303 5.760050 6.582730 6.316547 2.176669 7.759445 7.529863 1.105866 8.182815 8.876724 9.013432 7.836669 8.671728 10.151090 8.675670 10.071955 9.886832 6.785875 6.850161 6.498459 7.604104 4.762045 5.631590 6.499321 5.999622 2.539162 2.548315 8.501957 8.129950 0.000000 2.667894 6.167846 5.040756 8.784012 9.253712 8.189765 8.288882 6.659784 7.267864 5.018265 4.010836 4.804698 5.394006 5.421067 2.181807 6.438752 6.455969 1.104011 6.914471 8.771854 8.555575 7.865908 8.986143 9.745254 8.207843 9.966460 9.931702 6.574962 6.274762 6.983051 7.892136 4.152212 5.971991 5.318999 5.358094 3.107919 2.539211 7.095113 7.125211 1.795794 0.000000 2.646128 5.936854 4.185572 8.601687 8.809818 8.253068 7.655867 6.786864 6.804919 4.625055 4.059539 4.878330 5.849806 5.096022 2.168428 6.846182 6.208646 1.103450 7.006146 8.806160 8.812170 7.112546 8.212066 9.624929 7.992073 9.415143 9.544016 6.899151 6.527624 6.349417 7.586110 4.586680 5.004218 6.053896 4.682022 2.523757 3.104005 7.693282 6.665988 1.793452 1.788967 0.000000 5.990047 6.681776 6.754109 6.304619 7.365000 6.774175 7.552524 6.425959 7.791082 6.223911 5.461554 3.933324 3.441873 3.445257 7.459893 2.180374 2.183092 8.089946 1.096091 7.878125 6.641625 6.840600 8.540411 6.493850 5.265021 7.382847 8.348697 7.226783 5.448643 8.428788 8.497682 5.942688 7.416268 4.347991 4.361356 7.926631 7.819340 2.512757 2.512477 9.182515 7.853232 7.947541 0.000000 C16H24N2O 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 0 236.18399999999986 AuxInfo=1/0/N:18,15,4,5,19,16,17,6,7,13,14,8,9,12,11,10,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,16.3,17.2/rA:43ONN2CCCCCCC3CC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s2s3;s1s10;s11;s12;s12;s1;s13;s14;s15;s16s17;s6;s6;s7;s7;s4;s4;s5;s5;s8;s8;s9;s9;s11;s3;s13;s14;s15;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4212629 0.3004760 0.2135905 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= 13203 NPrTT= 66174 LenC2= 12081 LenP2D= 38560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.51D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 232 232 232 232 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -807.320031450514 -807.352074494167 -0.032043043653 -807.586394405469 -0.234319911302 -807.550714733245 0.035679672224 -807.693357682663 -0.142642949418 -807.699348170075 -0.005990487412 -807.699914961142 -0.000566791067 -807.699987381776 -0.000072420634 -807.699990923395 -0.000003541619 -807.700079696174 -0.000088772779 -807.700081673794 -0.000001977620 -807.700080620767 0.000001053027 -807.700082045622 -0.000001424855 -807.700082080949 -0.000000035327 -807.700082083615 -0.000000002667 -807.700082083802 -0.000000000186 -807.700082083781 0.000000000020 -807.700082083807 -0.000000000025 -807.700082084 18 8.034575452609e+02 -4.860277951591e+03 1.758319463856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191824 IEndB= 191824 NGot= 402653184 MDV= 402534883 LenX= 402534883 LenY= 402477798 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652512 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= 830000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.83D+02 7.42D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 5.99D+01 2.00D+00. 129 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.95D-01 5.42D-02. 129 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.77D-05 6.84D-04. 63 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 5.68D-09 6.10D-06. 3 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 5.15D-13 9.92D-08. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 3.79D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 585 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.081 1.857 204.423 2.841 4.992 173.330 253.888 -0.596 346.794 20.648 19.299 357.220 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6145.100S Thu May 4 15:30:32 2017 -18.74402 -14.01973 -13.95267 -9.96105 -9.95202 -9.93400 -9.93351 -9.91981 -9.90913 -9.90320 -9.90285 -9.90252 -9.90206 -9.89977 -9.89801 -9.89665 -9.89511 -9.89362 -9.86914 -0.91719 -0.87337 -0.78427 -0.77126 -0.72550 -0.70942 -0.69739 -0.66848 -0.65869 -0.64102 -0.61212 -0.59774 -0.55247 -0.54248 -0.52808 -0.52292 -0.51224 -0.48063 -0.47332 -0.45495 -0.44165 -0.42296 -0.41655 -0.40842 -0.39916 -0.39780 -0.39144 -0.38507 -0.37381 -0.37340 -0.36693 -0.36173 -0.34512 -0.34191 -0.33009 -0.32466 -0.31995 -0.31404 -0.30265 -0.29866 -0.29601 -0.28968 -0.28951 -0.28470 -0.27802 -0.27044 -0.24784 -0.22105 -0.21733 -0.19308 -0.18835 -0.17672 -0.03984 -0.03236 -0.00105 0.06152 0.07894 0.08464 0.08682 0.08906 0.09216 0.10041 0.10437 0.11139 0.11398 0.11660 0.12210 0.12819 0.13394 0.13633 0.13902 0.14726 0.15150 0.15481 0.16007 0.16957 0.17027 0.17589 0.17950 0.18267 0.18880 0.19492 0.19716 0.20087 0.20421 0.20469 0.21240 0.21698 0.22970 0.23034 0.23914 0.24346 0.24764 0.25511 0.26217 0.27465 0.27782 0.28281 0.29169 0.29315 0.29554 0.30274 0.30840 0.31099 0.31819 0.32471 0.33527 0.33712 0.34151 0.34914 0.35229 0.36305 0.36692 0.37500 0.37933 0.38195 0.39504 0.39838 0.40276 0.40525 0.40887 0.41439 0.41974 0.42512 0.43704 0.44562 0.45375 0.45982 0.47118 0.47520 0.49307 0.49421 0.50777 0.51598 0.52116 0.53027 0.54538 0.56014 0.57894 0.59056 0.59580 0.61303 0.62373 0.64182 0.64929 0.66141 0.68373 0.68707 0.72431 0.73714 0.75136 0.77115 0.81574 0.84231 0.86593 0.87703 0.88934 0.90419 0.91223 0.92364 0.92530 0.93710 0.94874 0.97021 0.97780 0.98788 0.98974 1.00288 1.01521 1.03561 1.04032 1.05219 1.06191 1.07315 1.09093 1.09831 1.11265 1.11988 1.13094 1.13139 1.14362 1.16336 1.16903 1.17441 1.20133 1.20287 1.23454 1.24801 1.28370 1.31226 1.32012 1.34569 1.37003 1.39482 1.42097 1.46951 1.51467 1.52483 1.60391 1.83068 22.32941 22.47223 22.50769 22.54057 22.55199 22.56405 22.57213 22.59143 22.63888 22.64652 22.64970 22.66862 22.67626 22.68913 22.69792 22.78929 31.53481 31.59653 41.59196 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 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 -0.254917 -0.109602 -0.351905 -0.353133 -0.401973 -0.420945 -0.366395 -0.417782 -0.446655 0.087164 -0.229150 0.488540 -0.451782 -0.374957 -0.208548 -0.236727 -0.224141 -0.689775 -0.243171 0.197132 0.216296 0.225626 0.197691 0.192397 0.214094 0.207761 0.190325 0.217926 0.251602 0.225193 0.211483 0.204156 0.214164 0.231378 0.286453 0.231932 0.162164 0.223938 0.223933 0.196046 0.220772 0.237176 0.226221 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 -0.254917 -0.109602 -0.137741 0.053357 -0.003888 -0.007518 0.056922 0.051747 -0.009979 0.087164 -0.024995 0.488540 -0.220404 -0.088504 0.185548 -0.012789 -0.000208 -0.035782 -0.016950 0.00000 1.69406074e+00 1.17301798e-02 9.26505298e-01 1.78080702e+02 1.85669200e+00 2.04422548e+02 2.84110317e+00 4.99182270e+00 1.73330478e+02 -9.4106 0.0001 0.0004 0.0005 5.4370 11.7453 14.4240 35.0202 41.5745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7033 34.7171 41.2121 60.4553 68.5147 72.8593 97.9715 136.2956 161.4884 189.9463 210.3205 221.1799 243.6182 255.5032 261.4302 298.4018 304.5857 312.1620 363.8086 375.4345 405.7169 434.2097 471.7213 485.1591 507.9025 529.6057 577.9114 607.9931 618.9311 672.8420 706.6176 737.1456 762.7314 780.3656 794.7887 810.8127 818.6407 837.8836 841.3017 859.3510 864.5220 874.6679 893.0564 911.7130 935.6158 969.7441 981.5828 988.3428 990.8481 997.7480 1000.5296 1007.1933 1026.6946 1055.8638 1060.0686 1079.0795 1092.9686 1103.6785 1114.1980 1128.8029 1132.4325 1165.3217 1170.8597 1183.2994 1185.5821 1192.5720 1203.2887 1242.3305 1249.6006 1257.2733 1265.4221 1281.2146 1289.7129 1323.3631 1329.5112 1334.2870 1337.8236 1344.6303 1351.0954 1357.5074 1367.0516 1368.8825 1386.0550 1388.2637 1400.8997 1441.1405 1454.8397 1456.9574 1462.0378 1465.8484 1470.4082 1477.1382 1479.8622 1481.8363 1488.0761 1490.3869 1575.8640 1594.7748 1612.4016 2912.4053 2917.8450 2930.3819 2958.7908 2973.7830 2974.8198 2979.3915 2986.2809 2990.6626 3019.2784 3021.3245 3028.0339 3031.1347 3036.9932 3047.7773 3078.7421 3087.4448 3100.3188 3107.5438 3123.6988 3136.8797 3149.7223 3161.9563 3354.1820 3.8173 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