Gaussian 09 GINC-KIMIK2133 CBGUSER 000030226 EM64L-G09RevD.01 1-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 260.2053999999998 0 1 AuxInfo=1/0/N:21,12,13,16,17,20,7,8,18,19,14,15,4,5,9,10,11,6,2,3,1/E:(2,3)(4,5)(7,8)(11,12)(15,16)/CRV:6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:49O1NNCCC3CCC3C3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s2;s2;s6;s6;s1s3;s7;s8;s9;s10;s9;s10;s14s15;s11;s19;s20;s4;s4;s5;s5;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23184.inp" -scrdir="/scratch/" chk=000030226.chk nprocshared=8 mem=31GB #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 000030226 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R48 R49 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 21 11 4 7 8 5 6 11 5 22 23 24 25 9 10 12 26 27 13 28 29 14 16 15 17 19 30 31 32 33 34 35 18 36 18 37 38 39 40 41 42 43 44 20 45 21 46 47 48 49 1.2313 1.4573 1.4643 1.4641 1.4725 1.4528 1.4093 1.5216 1.0911 1.0944 1.0969 1.092 1.369 1.369 1.5192 1.0948 1.0974 1.5193 1.0925 1.0972 1.3949 1.4945 1.3948 1.4944 1.4934 1.0944 1.0955 1.0961 1.0943 1.0954 1.0961 1.395 1.0868 1.3948 1.0869 1.0945 1.0957 1.0942 1.0971 1.0916 1.0941 1.0861 1.34 1.0825 1.4937 1.0867 1.0942 1.0946 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 4 4 7 5 5 6 2 2 2 5 5 22 3 3 3 4 4 24 3 3 9 2 2 2 12 12 26 2 2 2 13 13 28 6 6 14 6 6 15 1 1 3 7 7 7 30 30 31 8 8 8 33 33 34 9 9 18 10 10 18 9 9 9 38 38 39 10 10 10 41 41 42 14 14 15 11 11 20 19 19 21 20 20 20 47 47 48 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 8 8 6 11 11 5 22 23 22 23 23 4 24 25 24 25 25 9 10 10 12 26 27 26 27 27 13 28 29 28 29 29 14 16 16 15 17 17 3 19 19 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 15 44 44 20 45 45 21 46 46 47 48 49 48 49 49 110.6426 110.6551 110.2509 117.024 121.4506 121.4096 110.3364 108.889 111.9653 110.6503 106.814 108.1613 111.2292 108.0483 106.0763 110.1299 113.3098 107.8115 118.0566 118.061 123.8824 111.1811 110.5792 111.9613 105.6512 109.5894 107.6274 111.1825 111.5375 112.1482 103.9093 109.9388 107.7626 118.0515 123.1998 118.7488 118.0587 123.1932 118.7481 125.6403 118.8472 115.5092 112.5308 111.8869 109.4571 109.1254 106.3546 107.2019 112.4825 111.8001 109.5864 108.9993 106.426 107.2771 120.0026 120.9922 119.0052 120.0062 120.7023 119.2914 111.107 111.58 110.7123 106.6789 109.391 107.2086 109.3149 114.5136 110.4145 105.2896 107.3501 109.6101 119.9987 120.0088 119.9925 120.1771 120.3631 119.4291 123.3644 120.5378 116.0977 109.8724 112.3527 109.8857 108.1407 108.327 108.156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 6 6 6 11 11 11 5 5 11 11 5 5 6 6 2 2 2 22 22 22 23 23 23 3 3 10 10 3 3 9 9 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 6 6 16 16 6 6 6 14 14 14 6 6 17 17 6 6 6 15 15 15 1 1 3 3 9 9 36 36 10 10 37 37 11 11 45 45 19 19 19 46 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 20 20 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 5 22 23 5 22 23 12 26 27 12 26 27 13 28 29 13 28 29 4 24 25 4 24 25 9 10 9 10 1 19 1 19 3 24 25 3 24 25 3 24 25 14 16 14 16 15 17 15 17 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 18 36 18 36 38 39 40 38 39 40 18 37 18 37 41 42 43 41 42 43 20 45 20 45 15 44 15 44 14 44 14 44 21 46 21 46 47 48 49 47 48 49 -178.3936 59.9832 -59.5693 59.1061 -62.5171 177.9305 57.2633 174.2984 -65.69 179.9991 -62.9658 57.0458 -177.27 -61.7962 59.1844 60.0015 175.4753 -63.5441 93.8554 -145.1543 -29.7683 -90.0043 30.9859 146.372 86.1829 -93.8541 -89.9591 90.0039 0.0038 -179.3264 175.9748 -3.3553 178.7912 59.0301 -61.812 -60.6352 179.6037 58.7616 56.8718 -62.8893 176.2686 179.9517 -0.0489 -0.009 179.9904 -179.9457 -0.002 0.015 179.9587 -75.8188 47.4742 166.1555 164.1781 -72.529 46.1523 48.4875 171.7804 -69.5383 -74.8616 48.1634 166.9685 165.0342 -71.9408 46.8642 49.9362 172.9612 -68.2337 0.0063 179.9382 -179.9931 -0.0613 54.8467 173.7617 -66.9182 -125.1539 -6.2388 113.0812 -0.0184 -179.9254 -179.9646 0.1284 -135.9732 -18.1377 106.1471 43.9701 161.8055 -73.9097 27.9979 -149.9728 -152.6236 29.4057 -0.0103 179.9637 -179.9435 0.0305 0.0165 -179.9576 179.9248 -0.0493 -178.6257 1.5035 -0.6361 179.4931 -120.4622 -0.025 120.4408 59.4139 179.8511 -59.6832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 294 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 14891 LenP2D= 46394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.19D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00085 0.00121 0.00271 0.00359 0.00510 0.00545 0.00675 0.00706 0.00849 0.00941 0.01052 0.01538 0.01658 0.01671 0.01752 0.01885 0.01999 0.02156 0.02157 0.02160 0.02162 0.02192 0.02356 0.02554 0.02895 0.03710 0.04451 0.04807 0.04999 0.05256 0.05380 0.05543 0.05547 0.05603 0.05720 0.05747 0.05835 0.05904 0.06046 0.07103 0.07170 0.07192 0.07230 0.07295 0.07381 0.09029 0.09375 0.09512 0.09600 0.12635 0.12839 0.12927 0.13119 0.15342 0.15840 0.15924 0.15959 0.15983 0.15995 0.16000 0.16001 0.16002 0.16006 0.16014 0.16021 0.16030 0.16044 0.16060 0.16097 0.16161 0.16181 0.16270 0.16578 0.20035 0.20691 0.21892 0.22082 0.22092 0.22289 0.23425 0.23561 0.24339 0.24691 0.25018 0.25160 0.25561 0.26209 0.26459 0.28584 0.29902 0.30286 0.30964 0.31719 0.32154 0.32605 0.32996 0.33105 0.33317 0.33573 0.34014 0.34083 0.34114 0.34122 0.34163 0.34172 0.34195 0.34250 0.34273 0.34290 0.34312 0.34316 0.34327 0.34330 0.34357 0.34444 0.34512 0.34632 0.34729 0.34851 0.35075 0.35148 0.35191 0.35230 0.35267 0.35593 0.35768 0.36066 0.37033 0.38327 0.38629 0.40490 0.43054 0.44355 0.44897 0.46482 0.47318 0.49910 0.53329 0.57501 0.86571 RFO step: Lambda=-7.04093534D-08. 1 2 3 0.00212403 0.00000210 0.00000000 0.00000175 0.00000074 0.00000074 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 R48 R49 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 A86 A87 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 2.41607 2.80277 2.80815 2.80627 2.81490 2.74072 2.65018 2.93368 2.09611 2.09331 2.08405 2.08461 2.69842 2.69795 2.91261 2.08862 2.11856 2.91388 2.09063 2.11857 2.67654 2.86832 2.67828 2.86827 2.82132 2.08804 2.08822 2.09079 2.08747 2.08665 2.09034 2.66701 2.07192 2.66674 2.07191 2.08643 2.08494 2.09233 2.08504 2.09163 2.08547 2.07061 2.57267 2.07156 2.84580 2.07973 2.09357 2.08575 2.09356 1.98183 1.99716 1.99394 2.07201 2.04519 2.16591 1.92865 1.92747 1.93665 1.90890 1.88630 1.87454 1.97799 1.89534 1.89579 1.88409 1.90795 1.90147 2.07237 2.09497 2.11573 1.97294 1.88289 1.93650 1.89905 1.90711 1.86153 1.97752 1.87374 1.95100 1.88905 1.90823 1.85920 2.06950 2.11471 2.09887 2.06572 2.12355 2.09379 2.10120 2.13710 2.04449 1.95647 1.92356 1.91948 1.88758 1.88315 1.89192 1.95679 1.91988 1.92449 1.88519 1.87648 1.89945 2.11010 2.07839 2.09465 2.11335 2.07644 2.09339 1.94493 1.93463 1.94949 1.89537 1.86187 1.87430 1.93306 1.94244 1.95255 1.88060 1.89438 1.85756 2.09188 2.09591 2.09538 2.10368 2.07053 2.10868 2.18774 2.03973 2.05570 1.93344 1.95755 1.93185 1.89200 1.85463 1.89073 -1.94156 2.22720 0.15055 2.00939 -0.10504 -2.18168 1.13699 -3.04562 -1.01244 -2.81244 -0.71186 1.32132 -2.70989 -0.62517 1.40771 1.24673 -2.95175 -0.91886 1.74019 -2.44949 -0.38389 -1.41432 0.67919 2.74478 1.28044 -1.84460 -1.84728 1.31086 0.07173 -3.03997 -3.08354 0.08795 3.05252 0.95261 -1.11340 -1.10525 3.07803 1.01202 0.93037 -1.16954 3.04764 -3.11100 0.04565 0.01384 -3.11269 3.11187 -0.04680 -0.01276 3.11176 -1.04091 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0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00006 0.00021 0.00002 0.00005 -0.00006 0.00033 0.00009 -0.00013 -0.00012 -0.00016 -0.00002 -0.00012 -0.00010 0.00007 0.00012 0.00003 0.00000 0.00004 0.00001 -0.00005 0.00000 0.00009 0.00008 -0.00002 -0.00011 -0.00003 0.00012 0.00010 -0.00002 0.00005 -0.00014 -0.00013 0.00001 0.00008 -0.00009 0.00002 -0.00003 0.00001 0.00008 0.00006 -0.00014 -0.00013 -0.00008 0.00010 -0.00002 0.00007 0.00007 0.00006 -0.00005 -0.00009 0.00008 0.00001 -0.00002 0.00002 -0.00005 0.00004 0.00001 0.00002 -0.00002 -0.00018 0.00003 0.00003 0.00004 0.00014 -0.00005 0.00003 0.00002 -0.00010 0.00005 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00081 -0.00095 -0.00089 -0.00118 -0.00131 -0.00125 0.00069 0.00072 0.00078 0.00093 0.00096 0.00102 -0.00072 -0.00051 -0.00062 -0.00104 -0.00083 -0.00094 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2.09079 2.08747 2.08665 2.09033 2.66694 2.07193 2.66680 2.07191 2.08641 2.08495 2.09233 2.08506 2.09157 2.08549 2.07061 2.57268 2.07158 2.84580 2.07973 2.09357 2.08575 2.09356 1.98194 1.99709 1.99415 2.07203 2.04523 2.16585 1.92898 1.92756 1.93652 1.90878 1.88613 1.87451 1.97788 1.89524 1.89586 1.88421 1.90798 1.90147 2.07241 2.09498 2.11567 1.97294 1.88298 1.93657 1.89903 1.90700 1.86150 1.97764 1.87384 1.95098 1.88911 1.90809 1.85907 2.06951 2.11479 2.09878 2.06574 2.12351 2.09381 2.10127 2.13716 2.04435 1.95634 1.92348 1.91958 1.88756 1.88321 1.89199 1.95685 1.91983 1.92440 1.88527 1.87649 1.89943 2.11011 2.07834 2.09468 2.11336 2.07645 2.09337 1.94475 1.93466 1.94952 1.89541 1.86201 1.87425 1.93309 1.94245 1.95246 1.88065 1.89437 1.85758 2.09187 2.09595 2.09535 2.10371 2.07049 2.10869 2.18772 2.03974 2.05572 1.93349 1.95754 1.93184 1.89199 1.85463 1.89073 -1.94237 2.22625 0.14966 2.00821 -0.10635 -2.18294 1.13768 -3.04489 -1.01166 -2.81151 -0.71090 1.32234 -2.71061 -0.62569 1.40709 1.24569 -2.95258 -0.91980 1.73865 -2.45102 -0.38544 -1.41519 0.67833 2.74390 1.28016 -1.84467 -1.84828 1.31008 0.07161 -3.03998 -3.08295 0.08865 3.05311 0.95332 -1.11277 -1.10440 3.07899 1.01290 0.93103 -1.16876 3.04833 -3.11074 0.04603 0.01387 -3.11254 3.11163 -0.04698 -0.01277 3.11181 -1.04090 1.06229 -3.13593 -3.13233 -1.02913 1.05582 1.12473 -3.05526 -0.97031 -1.12769 0.97044 3.06535 3.07934 -1.10571 0.98920 1.06098 -3.12407 -1.02916 -0.00405 -3.13515 3.12250 -0.00860 0.67438 2.78743 -1.40634 -2.45178 -0.33873 1.75069 0.00184 -3.13699 -3.12304 0.02132 2.91008 -1.28135 0.79418 -0.24880 1.84296 -2.36470 0.05450 -3.06127 -3.11777 0.04965 -0.00660 3.14073 3.12440 -0.01145 0.00774 -3.13959 -3.13665 -0.00079 -3.11963 0.01646 -0.00443 3.13165 -2.12216 -0.00553 2.10834 1.02499 -3.14156 -1.02770 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000012 0.007792 0.002124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.327110e-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 R48 R49 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 21 11 4 7 8 5 6 11 5 22 23 24 25 9 10 12 26 27 13 28 29 14 16 15 17 19 30 31 32 33 34 35 18 36 18 37 38 39 40 41 42 43 44 20 45 21 46 47 48 49 1.2785 1.4832 1.486 1.485 1.4896 1.4503 1.4024 1.5524 1.1092 1.1077 1.1028 1.1031 1.4279 1.4277 1.5413 1.1052 1.1211 1.542 1.1063 1.1211 1.4164 1.5179 1.4173 1.5178 1.493 1.1049 1.105 1.1064 1.1046 1.1042 1.1062 1.4113 1.0964 1.4112 1.0964 1.1041 1.1033 1.1072 1.1034 1.1068 1.1036 1.0957 1.3614 1.0962 1.5059 1.1005 1.1079 1.1037 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 4 4 7 5 5 6 2 2 2 5 5 22 3 3 3 4 4 24 3 3 9 2 2 2 12 12 26 2 2 2 13 13 28 6 6 14 6 6 15 1 1 3 7 7 7 30 30 31 8 8 8 33 33 34 9 9 18 10 10 18 9 9 9 38 38 39 10 10 10 41 41 42 14 14 15 11 11 20 19 19 21 20 20 20 47 47 48 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 8 8 6 11 11 5 22 23 22 23 23 4 24 25 24 25 25 9 10 10 12 26 27 26 27 27 13 28 29 28 29 29 14 16 16 15 17 17 3 19 19 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 15 44 44 20 45 45 21 46 46 47 48 49 48 49 49 113.5506 114.4286 114.2444 118.7175 117.1805 124.0975 110.5034 110.4358 110.9621 109.3717 108.0768 107.403 113.3308 108.5952 108.6209 107.9502 109.3176 108.9465 118.7378 120.033 121.2222 113.041 107.8819 110.953 108.8074 109.2693 106.6579 113.3033 107.3573 111.7841 108.2346 109.3334 106.5242 118.5736 121.1642 120.2566 118.3571 121.6703 119.9654 120.3896 122.4466 117.1405 112.0974 110.2121 109.978 108.1505 107.8963 108.3988 112.1157 110.0009 110.2651 108.0132 107.5142 108.8303 120.8995 119.0832 120.0145 121.0862 118.9712 119.9424 111.4364 110.8461 111.6978 108.5966 106.6772 107.3895 110.7563 111.2935 111.8731 107.7506 108.5402 106.4304 119.8557 120.0868 120.0567 120.5321 118.6324 120.8183 125.3483 116.868 117.783 110.7782 112.1595 110.687 108.4038 106.2626 108.331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 6 6 6 11 11 11 5 5 11 11 5 5 6 6 2 2 2 22 22 22 23 23 23 3 3 10 10 3 3 9 9 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 6 6 16 16 6 6 6 14 14 14 6 6 17 17 6 6 6 15 15 15 1 1 3 3 9 9 36 36 10 10 37 37 11 11 45 45 19 19 19 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 20 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 5 22 23 5 22 23 12 26 27 12 26 27 13 28 29 13 28 29 4 24 25 4 24 25 9 10 9 10 1 19 1 19 3 24 25 3 24 25 3 24 25 14 16 14 16 15 17 15 17 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 18 36 18 36 38 39 40 38 39 40 18 37 18 37 41 42 43 41 42 43 20 45 20 45 15 44 15 44 14 44 14 44 21 46 21 46 47 48 49 47 48 -111.243 127.6089 8.6261 115.1298 -6.0182 -125.0011 65.1447 -174.501 -58.0083 -161.1409 -40.7866 75.7061 -155.265 -35.8199 80.656 71.4322 -169.1227 -52.6468 99.7055 -140.3454 -21.9955 -81.0344 38.9147 157.2645 73.3637 -105.688 -105.8414 75.1069 4.1098 -174.1773 -176.6738 5.0391 174.8964 54.5804 -63.7933 -63.3259 176.3581 57.9844 53.3064 -67.0096 174.6168 -178.247 2.6158 0.7929 -178.3443 178.2968 -2.6814 -0.7308 178.291 -59.6396 60.8744 -179.672 -179.4644 -58.9503 60.5033 64.4407 -175.0452 -55.5916 -64.5523 55.6553 175.6909 176.5065 -63.2858 56.7498 60.8521 -178.9402 -58.9046 -0.2303 -179.6276 178.915 -0.4824 38.8381 159.9097 -80.3742 -140.2847 -19.2131 100.503 0.1061 -179.7328 -178.9329 1.2282 166.6931 -73.4632 45.4571 -14.3006 105.5432 -135.5366 3.1095 -175.3998 -178.6414 2.8493 -0.3785 179.9507 179.0133 -0.6576 0.4425 -179.8866 -179.7201 -0.0492 -178.7365 0.9487 -0.26 179.4252 -121.5873 -0.3131 120.8035 58.7302 -179.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:21,12,13,16,17,20,7,8,18,19,14,15,4,5,9,10,11,6,2,3,1/E:(2,3)(4,5)(7,8)(11,12)(15,16)/CRV:6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:49O1NNCCC3CCC3C3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s2;s2;s6;s6;s1s3;s7;s8;s9;s10;s9;s10;s14s15;s11;s19;s20;s4;s4;s5;s5;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.607945 0.000000 2.350405 3.749816 0.000000 3.559045 1.457277 2.471033 0.000000 2.906293 2.445431 1.472472 1.521597 0.000000 3.651146 4.591709 1.452808 3.336894 2.494552 0.000000 5.568878 1.464349 4.872934 2.402619 3.752833 5.640340 0.000000 5.537882 1.464137 4.219616 2.402626 2.857978 4.733322 2.402548 0.000000 4.407800 5.465274 2.419899 4.393447 3.258630 1.369042 6.653156 5.329829 0.000000 4.446432 4.914108 2.419890 3.612198 3.323059 1.368966 5.669233 5.109270 2.416197 0.000000 1.231281 4.593080 1.409297 3.326880 2.513915 2.496162 5.610492 5.329788 3.304524 3.304874 0.000000 5.248407 2.461723 5.113326 2.857087 4.249807 6.060700 1.519247 3.759811 7.219328 6.029438 5.496631 0.000000 6.739452 2.461622 5.659255 3.756599 4.233922 6.224795 2.880707 1.519310 6.727216 6.620170 6.688141 4.277313 0.000000 5.717498 6.510500 3.694706 5.468339 4.503647 2.369842 7.601725 6.212871 1.394906 2.789804 4.556459 8.249597 7.582089 0.000000 5.747235 6.055277 3.694650 4.862994 4.550460 2.369782 6.757442 6.024784 2.789870 1.394807 4.556622 7.231335 7.487329 2.416014 0.000000 4.337419 5.737913 2.870846 4.861492 3.436747 2.519586 7.090407 5.550249 1.494468 3.795195 3.500051 7.671893 6.791804 2.486865 4.284105 0.000000 4.418400 4.583025 2.870697 3.255677 3.563318 2.519400 5.000673 5.100377 3.795111 1.494420 3.500231 5.099015 6.569717 4.283991 2.486730 5.036768 0.000000 6.284213 6.766435 4.189074 5.663532 5.032575 2.736266 7.647528 6.522617 2.416150 2.415948 5.067868 8.254813 7.930286 1.394987 1.394803 3.774261 3.773988 0.000000 2.349573 5.960748 2.455394 4.600714 3.838830 2.812645 6.896468 6.635442 3.426554 3.371151 1.493363 6.715703 8.054183 4.394493 4.351321 3.800998 3.695444 4.786302 0.000000 2.814586 6.832097 3.642873 5.483306 4.927517 4.082478 7.617676 7.679266 4.740704 4.414021 2.457115 7.186267 9.065097 5.612119 5.338916 5.084359 4.428044 5.874666 1.339969 0.000000 4.288414 8.246004 4.918261 6.858161 6.292335 5.043940 8.998058 9.039135 5.523553 5.205279 3.863064 8.552624 10.461398 6.121268 5.835572 5.931126 5.296083 6.264444 2.495601 1.493668 0.000000 4.249076 2.084135 2.739238 1.091088 2.162571 3.145816 2.634745 2.655572 4.280546 3.035343 3.758163 3.206756 4.071046 5.137363 4.157348 5.050455 2.553555 5.086484 4.794987 5.700708 6.955092 0.000000 3.046266 2.124738 2.651991 1.094417 2.115754 3.723150 2.679024 3.371287 4.901016 3.921595 3.044572 2.499508 4.579539 6.028832 5.263649 5.362518 3.277953 6.179778 4.290699 4.945155 6.347696 1.769918 0.000000 2.578113 2.695566 2.090952 2.160360 1.096872 3.330276 4.049508 3.224192 3.904435 4.302788 2.621762 4.407181 4.351298 5.240852 5.543941 3.684631 4.515904 5.933964 4.069309 5.050277 6.476780 3.069533 2.466570 0.000000 3.842769 2.762345 2.061812 2.196041 1.091967 2.519404 4.130316 2.575815 2.917091 3.415561 3.308794 4.933928 3.932567 4.036686 4.410371 3.031161 3.971373 4.665371 4.469315 5.680519 6.954288 2.540592 3.058445 1.768692 0.000000 6.391020 2.114233 5.796355 3.357871 4.553332 6.589160 1.094813 2.684790 7.512196 6.688253 6.529383 2.098612 2.533899 8.463940 7.742033 7.832310 6.079766 8.566813 7.873057 8.598747 10.006845 3.660072 3.659718 4.697658 4.821302 0.000000 6.129267 2.133188 5.109804 2.730878 4.134995 5.621805 1.097379 2.659591 6.660712 5.416767 5.977661 2.151811 3.234805 7.444218 6.355642 7.295168 4.680695 7.309582 7.133969 7.885316 9.183469 2.498969 3.120324 4.669591 4.386584 1.769322 0.000000 5.265868 2.124099 3.873571 2.691321 2.514337 4.356465 3.366084 1.092532 4.715575 4.986905 5.014343 4.578533 2.073635 5.641709 5.870412 4.718908 5.269103 6.159618 6.306222 7.437900 8.779607 3.070264 3.690993 2.767628 1.939539 3.665309 3.692471 0.000000 6.030482 2.135136 4.385958 2.682018 3.244800 4.588108 2.713426 1.097195 5.200294 4.721535 5.626099 4.118367 2.156171 5.878937 5.460114 5.669754 4.717281 5.995497 6.786723 7.863049 9.137655 2.467640 3.705202 3.892648 2.838623 3.120172 2.505111 1.768858 0.000000 4.858806 2.880888 4.699361 2.713584 4.128822 5.567640 2.186344 4.197046 6.825864 5.378716 4.996525 1.094424 4.998524 7.805317 6.577393 7.428890 4.286447 7.697875 6.061778 6.448874 7.745149 2.864318 2.120875 4.440066 4.908237 3.028950 2.454687 4.944771 4.384611 0.000000 4.813669 2.656478 5.104350 3.073108 4.214544 6.246445 2.179258 4.044921 7.345621 6.418234 5.291712 1.095526 4.484058 8.495741 7.708023 7.608859 5.593729 8.654759 6.585259 6.991480 8.409229 3.726356 2.559831 4.098449 4.993885 2.538303 3.074449 4.693181 4.638157 1.784264 0.000000 6.267964 3.390832 6.185807 3.911216 5.332041 7.082973 2.149188 4.538191 8.260416 6.948441 6.546299 1.096123 4.806325 9.243279 8.092332 8.751727 5.916357 9.168589 7.718748 8.112131 9.439785 4.133194 3.565098 5.486914 5.972122 2.328343 2.542202 5.450420 4.821266 1.753520 1.764066 0.000000 7.417971 2.872346 6.341954 4.201756 4.969402 6.863031 2.720901 2.185705 7.478024 7.071801 7.364467 4.130122 1.094290 8.264864 7.899291 7.690554 6.843684 8.458473 8.704238 9.658795 11.044186 4.354745 4.940013 5.180671 4.754895 2.137707 2.875832 3.010083 2.467534 4.905011 4.513454 4.431025 0.000000 6.604510 2.659642 5.884818 4.028591 4.414429 6.655510 3.125007 2.178128 7.152993 7.184818 6.745080 4.278371 1.095379 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5.180977 6.389922 6.856262 7.988238 9.345248 2.205985 3.511635 4.024153 3.040699 3.651936 3.795669 0.000000 6.047726 2.167444 5.411305 2.961960 4.290977 6.009293 2.741251 1.121099 6.847784 6.156197 6.192626 4.247115 2.186117 7.692318 7.095841 7.215434 5.797163 7.805473 7.509451 8.454803 9.851949 2.774065 3.474635 4.756137 4.353739 2.801199 2.723524 1.785024 0.000000 2.592537 2.819068 3.845148 2.789651 3.069965 5.259279 2.208568 4.269121 6.111932 6.039812 3.597366 1.104944 5.058086 7.472818 7.415131 5.896000 5.754178 8.042052 4.977681 5.420816 6.910939 3.850222 2.308414 2.447009 3.973979 3.104204 2.578322 4.863026 4.664125 0.000000 4.012932 2.799704 4.745933 3.482468 3.572406 6.044916 2.184847 4.056577 6.592468 7.010734 4.841630 1.105036 4.288609 7.936403 8.281134 6.076756 6.988827 8.690532 6.278285 6.850494 8.337530 4.548055 3.525579 2.758170 4.080645 2.499282 3.104839 4.764369 4.688947 1.789615 0.000000 4.320212 3.471239 5.579836 4.057916 4.614600 6.958985 2.182873 4.651738 7.768528 7.697504 5.380483 1.106399 5.054405 9.114756 9.055771 7.462896 7.322690 9.690967 6.733705 7.063914 8.522189 5.045663 3.658316 3.969496 5.350045 2.506586 2.489633 5.531701 4.889473 1.787837 1.793601 0.000000 6.969288 2.861209 6.587790 4.306326 5.154608 7.359669 2.929829 2.209157 7.876766 7.909009 7.338439 4.095444 1.104639 8.837500 8.866452 7.763920 7.840757 9.293053 8.799571 9.708713 11.190049 4.628164 4.902966 5.158298 5.038160 2.134748 3.542014 3.099423 2.556553 4.963792 4.050362 4.574675 0.000000 6.636644 2.761442 5.804037 3.980419 4.359376 6.380616 3.520842 2.182114 6.629239 7.079013 6.772100 4.427602 1.104206 7.509811 7.903129 6.408939 7.343154 8.100064 8.183353 9.237026 10.678198 4.263300 4.870150 4.431309 3.908305 3.142516 4.377118 2.516816 3.104578 5.091421 4.088680 5.208501 1.787143 0.000000 7.675048 3.474543 6.757604 4.630203 5.420989 7.193815 4.148500 2.186953 7.600875 7.579447 7.760827 5.439136 1.106158 8.318937 8.300448 7.676288 7.639680 8.645339 9.129954 10.197729 11.617000 4.564906 5.450152 5.728973 5.023457 3.664357 4.639975 2.478679 2.516893 6.113478 5.394077 6.096647 1.783048 1.797590 0.000000 6.743900 7.377261 4.645296 6.453773 5.284000 3.438406 8.675998 7.713141 2.172072 3.941932 5.607505 8.757952 8.472704 1.096414 3.436638 2.736978 5.459333 2.177617 5.559088 6.772773 7.310645 6.221837 7.098735 5.885157 4.684767 9.386909 9.192682 6.864193 8.474669 8.225812 8.526961 9.830902 9.411473 7.955436 8.844951 0.000000 6.543918 7.136337 4.659603 5.859511 5.591243 3.436137 8.310670 7.277079 3.937608 2.171666 5.385706 8.783054 8.562383 3.436209 1.096405 5.455209 2.729850 2.176707 5.136876 6.211075 6.640565 5.102856 6.138311 6.591331 5.508656 9.180895 8.291104 6.430879 7.485554 8.131825 9.089090 9.731974 9.453051 8.599304 8.805662 4.342519 0.000000 3.850388 5.529206 2.653601 4.694174 3.157031 2.769510 6.410437 6.490736 2.178951 4.154319 3.121380 5.942659 7.228089 3.380930 4.868460 1.104090 5.206231 4.570877 3.532037 4.577289 5.559508 5.116894 5.079103 3.105976 3.080361 7.192079 7.050078 6.115560 7.356500 5.307215 5.600625 6.907541 7.850932 6.648168 8.004917 3.673672 5.944229 0.000000 5.576962 6.634787 3.966366 5.880909 4.398259 3.455709 7.720354 7.312268 2.170952 4.639564 4.704454 7.443054 7.912942 2.657750 4.853480 1.103304 5.995843 4.056281 4.896562 5.992516 6.734823 6.077038 6.461774 4.558047 3.913773 8.402721 8.408762 6.729258 8.230891 6.922788 7.016169 8.460953 8.680249 7.228883 8.522383 2.410009 5.927943 1.792550 0.000000 4.836568 4.995215 3.160072 4.456296 3.022972 3.039623 6.121395 5.636222 2.184597 4.354692 4.170666 5.973648 6.154464 3.160407 4.890036 1.107215 5.529266 4.418614 4.891886 6.087351 7.152039 4.742099 5.188065 3.177612 2.341336 6.722458 6.887550 5.123833 6.612683 5.616461 5.511015 7.032094 6.907406 5.457041 6.799569 3.298859 5.968181 1.773862 1.781402 0.000000 5.332076 5.927660 4.017352 4.587436 4.831946 3.471049 6.833500 6.187872 4.652492 2.169837 4.455639 7.364136 7.663962 4.858201 2.639000 6.014387 1.103355 4.045105 4.461814 5.369831 6.050890 3.821416 4.539359 5.801966 5.143257 7.767844 6.560425 5.601401 6.148592 6.691710 7.914562 8.173982 8.374617 7.932754 8.010950 5.933525 2.371607 6.190448 6.808003 6.391682 0.000000 3.934229 5.751602 3.140042 4.283626 4.267467 2.992003 6.448153 6.425759 4.303452 2.179233 3.066778 6.613604 7.900946 4.866693 3.186592 5.442211 1.106842 4.426993 2.839379 3.611421 4.359528 3.925117 3.955850 5.017516 4.865750 7.497598 6.214738 6.034139 6.512938 5.752430 7.165500 7.363290 8.488764 8.068568 8.467977 5.939390 3.354142 5.312499 6.272949 5.966126 1.785257 0.000000 3.865681 4.258518 2.750086 2.872334 3.297605 2.820312 5.085194 4.743543 4.205052 2.183982 3.213185 5.573168 6.246475 4.897684 3.362202 5.274986 1.103584 4.569076 3.754656 4.732867 5.798027 2.270911 2.748854 4.211544 3.819074 6.059386 4.858518 4.347743 4.779763 4.923362 6.147084 6.390538 6.859490 6.512346 6.757095 5.977630 3.629505 5.290369 6.247170 5.473682 1.791546 1.770310 0.000000 7.524471 8.041899 5.370044 6.934436 6.201144 3.920142 9.370720 8.161807 3.450449 3.452587 6.284990 9.715772 9.164806 2.177819 2.177368 4.721718 4.718578 1.095721 6.021166 7.189191 7.539621 6.346423 7.464465 7.078491 5.764198 10.147751 9.627206 7.202797 8.649617 9.128146 9.743434 10.763120 10.154483 8.918410 9.376523 2.509088 2.507225 5.507041 4.744347 5.273571 4.724753 5.293697 5.493206 0.000000 3.387075 6.425091 2.673901 5.037787 4.152646 2.510780 7.136840 7.401296 3.167508 2.825081 2.235891 6.805817 8.643036 3.922194 3.654270 3.844496 3.253054 4.135617 1.096223 2.141091 2.808954 5.123224 4.869985 4.531180 4.660019 8.180692 7.265302 7.013894 7.855480 5.832613 7.018058 7.613720 9.235346 8.468004 9.369111 4.743270 4.353281 3.427767 4.442183 4.709553 4.142149 2.734271 3.813088 5.059718 0.000000 2.497772 6.678568 4.023028 5.524870 5.007006 4.865598 6.734457 7.985752 5.723192 5.301918 2.634929 5.939296 9.180609 6.805406 6.460723 5.872887 5.000657 7.132909 2.102110 1.100547 2.241448 6.030931 4.831592 4.847160 5.947683 7.792578 6.696952 8.025719 8.303713 4.836106 6.332681 6.354365 9.430193 9.117278 10.099882 7.587528 7.037821 5.004777 6.590786 6.474646 5.927369 4.161730 5.039170 8.108266 3.091407 0.000000 4.884655 8.799069 5.685957 7.465366 6.980274 5.965296 9.010666 9.943785 6.751610 5.926522 4.537195 8.408000 11.272096 7.425515 6.696937 7.237972 5.554950 7.408365 3.275454 2.163081 1.107869 7.672024 6.808500 7.083578 7.792515 10.104310 8.836551 9.807856 10.159085 7.305968 8.858012 8.836428 11.634054 11.259682 12.086840 8.187945 6.991407 6.546807 7.750806 8.077971 6.164310 4.496558 6.017354 8.166417 3.587868 2.606032 0.000000 4.930699 8.650373 5.072700 7.269484 6.501649 5.011971 9.126262 9.720749 5.515781 5.056327 4.197626 8.589686 10.998668 6.015295 5.603006 6.024443 5.128496 6.062915 2.711315 2.177138 1.103732 7.402325 6.857063 6.696146 7.115649 10.206597 9.121323 9.419241 10.078245 7.516209 8.875544 9.203582 11.499055 10.859521 11.766664 6.668942 6.006476 5.452235 6.372969 6.987638 5.770408 4.237775 5.787257 6.752367 2.515799 3.148638 1.793794 0.000000 4.842714 8.973597 5.681076 7.729778 6.934768 6.006458 9.208222 10.216138 6.483278 6.336438 4.522151 8.400369 11.403692 7.222525 7.091962 6.632624 6.338524 7.508476 3.270289 2.161927 1.107863 8.095754 7.197187 6.847300 7.667348 10.261474 9.236931 10.083375 10.607060 7.311278 8.644609 8.860067 11.764765 11.225869 12.281510 7.808913 7.602344 5.816813 6.988924 7.515836 7.113805 5.414027 6.770499 8.281174 3.577937 2.605490 1.772613 1.792967 0.000000 0.3583977 0.1980050 0.1533379 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 259 259 259 259 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 14755 LenP2D= 45626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.89D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 258 258 258 258 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -885.681821912187 -885.853051316773 -0.171229404586 -885.942952250622 -0.089900933849 -885.013567768784 0.929384481838 -886.099671057003 -1.086103288219 -886.161430832648 -0.061759775644 -886.188130484025 -0.026699651378 -886.189088255029 -0.000957771003 -886.189304329675 -0.000216074646 -886.189336083953 -0.000031754278 -886.189520011119 -0.000183927166 -886.189519338469 0.000000672650 -886.189520793666 -0.000001455196 -886.189520854674 -0.000000061008 -886.189520910901 -0.000000056227 -886.189520914953 -0.000000004052 -886.189520915129 -0.000000000176 -886.189520915161 -0.000000000032 -886.189520915184 -0.000000000024 -886.189520915 19 8.830774291691e+02 -5.570737124883e+03 2.046594801627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284904. IVT= 234640 IEndB= 234640 NGot= 4160749568 MDV= 3529981613 LenX= 3529981613 LenY= 3529910416 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.26178041e-01 -1.33505082e+00 -8.92632355e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040371752 0.039182480 0.020519005 0.004788203 0.002422269 0.005945988 -0.007090943 0.007890822 0.006151814 -0.001822443 0.001185799 0.010521953 -0.015980815 0.005438552 0.005601382 0.026625582 0.045300152 0.014256236 0.006238877 0.017811100 0.005402166 0.012635339 0.001549271 0.017063698 -0.017914471 -0.027499701 0.027162694 0.000406708 -0.000910816 -0.033484212 -0.028462311 -0.042651264 -0.017863521 0.002485180 0.007761602 -0.010756611 0.010542421 -0.009773977 -0.000449512 -0.006729402 -0.011268364 -0.000156662 -0.005501551 -0.010257423 -0.008713913 -0.002508215 0.001693795 0.005987597 -0.006290684 0.007394825 -0.011073426 -0.004817170 -0.008979328 -0.006011473 0.008678853 -0.011001816 0.003200117 -0.011623817 0.007907371 -0.004248093 -0.000442479 -0.001356337 0.000002037 -0.006897427 -0.009301711 -0.012794634 0.002388650 0.004937295 -0.000498173 0.004065742 0.004966850 0.002826859 0.002666672 -0.006450317 0.000385531 0.004017413 -0.005266101 0.004677642 -0.001269437 -0.010464068 -0.011788098 -0.009456448 0.001657287 0.002347433 -0.004236671 -0.009841233 -0.011507934 -0.005713481 0.002492410 -0.002317151 -0.001431969 0.001352365 0.005513493 0.005025017 0.002411010 -0.004438713 0.005602231 0.001072721 -0.003476652 -0.000398268 0.005549980 0.002241149 0.001108674 -0.006339113 0.003073513 -0.002107040 -0.002403032 0.005712270 0.000377314 0.000685505 -0.006646103 0.002268413 0.007317671 0.003598837 -0.002486093 -0.004660788 0.000921157 0.006498834 0.003305036 0.004974713 -0.002798270 -0.001102097 -0.006517096 0.003691006 0.002116900 0.005032940 0.006673651 -0.000444291 -0.003654067 -0.003514586 -0.005341505 -0.002373361 -0.003644256 -0.009080366 -0.001914707 0.007431846 0.004864437 0.001491037 -0.003362282 0.004736362 -0.007096007 -0.002582494 -0.005381454 0.000457672 -0.005505355 0.006771231 0.002711186 0.045300152 0.010978273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -886.223713652023 -886.224019285089 -0.000305633065 -886.224018707280 0.000000577808 -886.223961652618 0.000057054663 -886.223960503768 0.000001148850 -886.223962275671 -0.000001771903 -886.223962205615 0.000000070056 -886.223962355734 -0.000000150119 -886.223962356358 -0.000000000624 -886.223962356557 -0.000000000198 -886.223962356551 0.000000000005 -886.223962357 11 8.815434195025e+02 -5.500903730219e+03 2.012804702090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284904. IVT= 234640 IEndB= 234640 NGot= 4160749568 MDV= 3529981613 LenX= 3529981613 LenY= 3529910416 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.718541 -14.026968 -13.975681 -9.988272 -9.943619 -9.921583 -9.921416 -9.917413 -9.913374 -9.912783 -9.909458 -9.909045 -9.906008 -9.905981 -9.905349 -9.900443 -9.897166 -9.893425 -9.891932 -9.876286 -9.861579 -0.932262 -0.852402 -0.822700 -0.776463 -0.723491 -0.714439 -0.691650 -0.678594 -0.671658 -0.645008 -0.634152 -0.617468 -0.616517 -0.570333 -0.555655 -0.548239 -0.523575 -0.512325 -0.495630 -0.485972 -0.459476 -0.436592 -0.434176 -0.422019 -0.418496 -0.405410 -0.389147 -0.385154 -0.381858 -0.377450 -0.373520 -0.371754 -0.367378 -0.364084 -0.361056 -0.359995 -0.353228 -0.346980 -0.334138 -0.331180 -0.329502 -0.325799 -0.318397 -0.312475 -0.307888 -0.306618 -0.305240 -0.301002 -0.295769 -0.290706 -0.283621 -0.274835 -0.231070 -0.223425 -0.218382 -0.200258 -0.192271 -0.148421 -0.065180 -0.042710 -0.037123 0.044169 0.075691 0.082558 0.083945 0.089543 0.095351 0.101266 0.102816 0.110249 0.114136 0.119324 0.120620 0.126656 0.131565 0.132371 0.138690 0.139440 0.142452 0.144576 0.149616 0.153113 0.154758 0.159702 0.161887 0.164461 0.168237 0.172353 0.176971 0.181651 0.186703 0.188731 0.190694 0.194890 0.198670 0.201843 0.207152 0.216392 0.217243 0.222512 0.230520 0.235589 0.238490 0.243174 0.244571 0.254160 0.260434 0.264882 0.267271 0.269903 0.280767 0.286504 0.293137 0.299318 0.304704 0.309316 0.314355 0.315321 0.320142 0.322634 0.328607 0.338805 0.345218 0.347563 0.355587 0.364515 0.371017 0.372873 0.374531 0.385253 0.387803 0.392612 0.396281 0.405425 0.408163 0.414688 0.415892 0.426075 0.430341 0.436392 0.439028 0.446618 0.453602 0.463949 0.466574 0.483709 0.493955 0.498850 0.505138 0.513475 0.522857 0.528533 0.537083 0.542042 0.558107 0.569539 0.592982 0.598627 0.610220 0.616085 0.629828 0.640222 0.665050 0.699763 0.710056 0.741366 0.751246 0.768465 0.775982 0.795918 0.806473 0.835258 0.842984 0.855892 0.871777 0.879625 0.900290 0.903128 0.912231 0.928113 0.944658 0.955875 0.968444 0.970616 0.983669 0.988998 1.005694 1.014133 1.031527 1.038685 1.047127 1.058570 1.061301 1.065601 1.081515 1.082856 1.100538 1.101856 1.107581 1.114354 1.128836 1.142425 1.153143 1.180354 1.195991 1.203262 1.204783 1.212773 1.233807 1.245118 1.268594 1.275763 1.302420 1.324865 1.333527 1.344347 1.356457 1.383372 1.400751 1.449027 1.481162 1.536724 1.619040 1.741338 22.311711 22.389057 22.513013 22.528237 22.549389 22.569133 22.576550 22.598621 22.616799 22.634588 22.643877 22.649995 22.665881 22.685746 22.694341 22.698478 22.735641 22.801362 31.556939 31.594702 41.592822 29.117525 22.045093 22.049596 15.957515 15.955019 15.954880 15.955244 15.957098 15.956428 15.959497 15.955646 15.957639 15.954614 15.954938 15.959201 15.953898 15.956495 15.955684 15.955191 15.957114 15.956614 2.379868 2.039941 1.729126 1.576090 1.533824 1.496589 1.547523 1.484017 1.453717 1.492157 1.481321 1.519707 1.510278 1.535333 1.527143 1.397741 1.454961 1.462874 1.334716 1.405273 1.197593 1.156438 1.220227 1.133784 1.299182 1.229920 1.067552 1.178352 1.255891 1.078217 0.975788 1.145747 0.968583 1.204684 1.133497 1.226128 1.250088 1.670638 1.270500 1.229886 1.401138 1.157813 1.260524 1.202554 1.156082 1.280134 1.357947 1.497834 1.258241 1.161470 1.298233 1.201054 1.365622 1.362560 1.182304 1.939819 2.297232 1.711320 1.634738 1.492217 1.436320 1.864977 1.260313 1.316111 1.468915 1.169095 1.237460 1.085049 1.159624 1.102852 1.325973 1.059968 1.499206 1.096029 1.115716 1.099073 1.178531 1.260291 1.598620 1.149179 1.109723 1.172834 1.212148 1.138391 0.998396 1.032771 1.089034 1.080453 1.231206 1.218071 1.109924 1.301361 1.108079 1.272882 1.276008 1.273513 1.205690 1.381699 1.235247 1.312951 1.193625 1.292075 1.270833 1.244654 1.354369 1.251471 1.573786 1.393005 1.674892 1.328895 1.746758 1.558814 1.394267 1.450745 1.478107 1.483570 1.563078 1.763270 1.534356 1.588553 1.830094 1.525235 1.595071 1.746715 1.604207 2.244630 1.767328 1.996347 2.052525 1.862932 2.111307 1.758403 2.152081 2.071917 2.167366 2.016768 2.042359 1.838242 1.922156 2.067985 2.063680 2.140127 1.946381 2.146619 2.147890 2.187163 2.053224 2.108525 1.970756 2.022855 2.857940 1.870428 2.065693 2.130076 1.904987 1.969825 1.948267 2.345019 2.465390 2.544350 2.867242 2.252753 1.980064 2.438343 2.411951 2.279468 2.399175 2.232167 2.240837 2.452972 2.612190 2.777773 2.532273 2.746794 2.876107 2.759132 2.867449 3.034791 2.947434 2.850806 2.875548 2.917584 2.873280 2.945853 2.915738 2.982222 2.973148 2.827759 2.792603 2.971670 2.826713 2.612820 2.597496 2.741173 2.662991 2.627720 2.665774 2.639926 2.566747 2.710449 2.671915 2.579448 2.762321 2.784801 2.738866 2.787119 2.733705 2.712999 2.627857 2.764226 2.753543 2.733418 2.665643 2.783931 2.744576 2.777639 2.817080 2.845338 2.812211 2.983287 3.160008 3.994482 4.085350 5.206886 57.409674 57.407796 57.401975 57.400938 57.408602 57.411253 57.409058 57.408051 57.388058 57.397841 57.383066 57.394462 57.382090 57.387008 57.393811 57.394750 57.397429 57.385019 80.071353 80.071148 105.843698 8.815434195025D+02 PT16715.200S Mon May 1 21:41:39 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 44 45 46 47 48 49 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.232916 -0.042691 -0.259661 -0.336016 -0.456117 0.044497 -0.331223 -0.317661 0.412774 0.389561 0.063767 -0.740891 -0.746421 -0.461811 -0.391535 -0.819299 -0.823132 -0.241930 -0.284791 -0.149190 -0.742069 0.197265 0.257488 0.263732 0.223686 0.229853 0.176067 0.214982 0.179096 0.220663 0.242343 0.217573 0.222562 0.238399 0.214709 0.243579 0.243783 0.253859 0.229436 0.239348 0.228021 0.257275 0.232224 0.231180 0.257751 0.264049 0.227867 0.227376 0.232586 0.00000 -9.92158 -9.92142 -9.91741 -9.91337 -9.91278 -9.90946 -9.90904 -9.90601 -9.90598 -9.90535 -9.90044 -9.89717 -9.89343 -9.89193 -9.87629 -9.86158 -0.93226 -0.85240 -0.82270 -0.77646 -0.72349 -0.71444 -0.69165 -0.67859 -0.67166 -0.64501 -0.63415 -0.61747 -0.61652 -0.57033 -0.55565 -0.54824 -0.52357 -0.51233 -0.49563 -0.48597 -0.45948 -0.43659 -0.43418 -0.42202 -0.41850 -0.40541 -0.38915 -0.38515 -0.38186 -0.37745 -0.37352 -0.37175 -0.36738 -0.36408 -0.36106 -0.35999 -0.35323 -0.34698 -0.33414 -0.33118 -0.32950 -0.32580 -0.31840 -0.31247 -0.30789 -0.30662 -0.30524 -0.30100 -0.29577 -0.29071 -0.28362 -0.27483 -0.23107 -0.22342 -0.21838 -0.20026 -0.19227 -0.14842 -0.06518 -0.04271 -0.03712 0.04417 0.07569 0.08256 0.08395 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-0.00101 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13249 0.85922 0.96768 0.86641 1.18742 1.13800 1.05692 0.36004 0.32154 0.40449 1.15934 0.83099 0.82298 0.75069 0.89179 0.90305 1.22700 0.05077 0.02184 0.43146 1.15918 0.83096 0.80828 0.79336 0.96384 0.95324 1.16232 0.12416 0.04173 0.41377 1.17434 0.81415 0.73184 0.65178 0.79436 0.95678 0.87902 0.00856 0.24091 0.14507 1.17438 0.81403 0.73943 0.64291 0.74767 0.96831 0.90288 0.03695 0.21425 0.13963 1.17436 0.81381 0.75053 0.45417 0.82639 0.81123 0.93478 0.10976 0.07661 -0.01082 1.17436 0.81423 0.73477 0.61502 0.89247 0.81356 0.91270 0.15099 0.04385 0.17583 1.17437 0.81426 0.73546 0.61286 0.88946 0.82898 0.89835 0.10845 0.10332 0.16499 1.17442 0.81387 0.75745 0.39266 0.80402 0.86995 0.89844 0.11009 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0.51323 0.23616 0.51069 0.22646 0.51578 0.26741 0.51896 0.28168 0.51244 0.30572 0.51784 0.27481 0.51239 0.30737 0.50787 0.21824 0.50964 0.27883 0.50984 0.29053 0.51258 0.27703 0.50875 0.26670 0.50966 0.28450 0.51624 0.24842 0.51636 0.24932 0.50732 0.24733 0.51102 0.26483 0.50797 0.25464 0.51170 0.26516 0.50715 0.23211 0.51022 0.23494 0.51593 0.25794 0.51335 0.22669 0.50946 0.23377 0.50549 0.26423 0.51044 0.26117 0.50519 0.26263 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 46 47 48 49 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294198 -0.089902 -0.250841 -0.396799 -0.380441 0.059182 -0.327791 -0.330502 0.385240 0.384557 0.147788 -0.706134 -0.675583 -0.418227 -0.426079 -0.810986 -0.842314 -0.235378 -0.304788 -0.108860 -0.749138 0.197318 0.250616 0.262849 0.216806 0.199358 0.181848 0.207356 0.180238 0.273898 0.211535 0.199631 0.210396 0.224547 0.205836 0.235341 0.234313 0.245350 0.224154 0.237387 0.223142 0.260742 0.254835 0.226129 0.259964 0.256768 0.230277 0.228384 0.232176 0.00000 -7.75632754e-01 -9.34785518e-01 -3.54821892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9715 -2.3760 -0.9019 3.2164 -118.5362 -129.0773 -123.2433 -3.3469 -0.7132 -2.3027 5.0827 -5.4584 0.3756 -3.3469 -0.7132 -2.3027 -43.3470 -3.1824 32.6202 -53.6601 16.7697 -3.9212 -26.6622 -9.7437 3.1466 6.4563 -6189.9990 -2992.7806 -1109.1362 -76.1987 -125.3506 -52.9103 63.0882 -109.7789 88.4165 -1377.5484 -1243.6399 -672.0155 12.3996 -20.3589 17.2437 0 -886.2239624 8.221E-9 1.98E-5 3.7788994,-4.0581598,0.2792604,-2.4883127,-0.5302607,-1.7120008 C01 [X(C18H28N2O1)] -0.7756328 -0.9347855 -0.3548219 @ -0.000010485 -0.000001406 0.000004660 -0.000001003 0.000016191 -0.000079389 0.000019532 -0.000028303 0.000007790 0.000078003 -0.000020065 0.000035448 -0.000014636 0.000007346 -0.000007841 -0.000008031 0.000028148 0.000073541 -0.000020829 -0.000060717 0.000027450 -0.000045752 0.000037285 0.000056224 0.000026263 0.000031243 -0.000030158 -0.000031468 -0.000047917 -0.000063371 -0.000007756 0.000035091 -0.000010576 0.000009283 0.000027186 0.000005515 0.000022650 0.000009766 -0.000002127 -0.000019178 -0.000024149 -0.000019690 0.000033893 0.000034110 -0.000013517 0.000014345 -0.000014303 0.000029312 -0.000021582 0.000016070 0.000005110 -0.000004789 0.000002123 0.000038422 0.000008431 -0.000010735 0.000011905 -0.000000700 0.000006371 -0.000002387 0.000000964 -0.000000920 -0.000003854 -0.000013885 -0.000011235 -0.000007890 -0.000001488 0.000010435 0.000001941 -0.000007882 0.000000514 0.000003685 0.000003713 -0.000003300 0.000006382 0.000000444 0.000002680 -0.000006587 -0.000005069 0.000011913 -0.000004010 0.000002029 -0.000015841 -0.000014734 0.000003976 0.000002416 -0.000008524 0.000003962 -0.000006130 -0.000005331 0.000000983 -0.000004110 -0.000007868 -0.000000315 0.000000338 -0.000000571 0.000006739 -0.000002421 -0.000007709 -0.000003899 0.000003149 -0.000002158 -0.000007738 -0.000002493 0.000001454 0.000007263 0.000000073 0.000006126 -0.000005080 -0.000003919 0.000000462 -0.000006813 0.000007779 -0.000018713 -0.000000249 0.000005630 0.000001571 -0.000013901 -0.000000257 0.000003529 -0.000000125 -0.000004924 -0.000008991 0.000008027 -0.000014709 0.000007765 0.000005689 -0.000003728 0.000007804 0.000002371 -0.000001202 -0.000003862 0.000000111 -0.000009047 -0.000005935 -0.000001415 -0.000001460 -0.000001600 -0.000003551 -0.000001679 0.000000886 -0.000000172 -0.000001009 -0.000000779 -0.000000878 0.000000123 0.000001190 260.2053999999998 AuxInfo=1/0/N:21,12,13,16,17,20,7,8,18,19,14,15,4,5,9,10,11,6,2,3,1/E:(2,3)(4,5)(7,8)(11,12)(15,16)/CRV:6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:49O1NNCCC3CCC3C3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s2;s2;s6;s6;s1s3;s7;s8;s9;s10;s9;s10;s14s15;s11;s19;s20;s4;s4;s5;s5;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000030226 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:21,12,13,16,17,20,7,8,18,19,14,15,4,5,9,10,11,6,2,3,1/E:(2,3)(4,5)(7,8)(11,12)(15,16)/CRV:6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:49O1NNCCC3CCC3C3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s2;s2;s6;s6;s1s3;s7;s8;s9;s10;s9;s10;s14s15;s11;s19;s20;s4;s4;s5;s5;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14096.inp" -scrdir="/scratch/" chk=000030226-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 000030226 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000233 0.000057 0.122774 0.024725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.668077e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1720.3316320458 266 616 266 79 79 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 49 49 49 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 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:21,12,13,16,17,20,7,8,18,19,14,15,4,5,9,10,11,6,2,3,1/E:(2,3)(4,5)(7,8)(11,12)(15,16)/CRV:6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:49O1NNCCC3CCC3C3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s2;s2;s6;s6;s1s3;s7;s8;s9;s10;s9;s10;s14s15;s11;s19;s20;s4;s4;s5;s5;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.245552 0.000000 2.327129 3.830331 0.000000 3.231326 1.483160 2.541765 0.000000 2.740033 2.494552 1.489581 1.552436 0.000000 3.673668 4.759857 1.450329 3.479708 2.529506 0.000000 4.378940 1.486009 4.716793 2.483794 3.503337 5.867004 0.000000 5.613390 1.485016 4.820972 2.495351 3.547891 5.431333 2.495156 0.000000 4.609537 5.522097 2.476681 4.466273 3.236529 1.427943 6.713336 6.110950 0.000000 4.439901 5.340745 2.492882 3.972157 3.522142 1.427695 6.445261 5.800669 2.488143 0.000000 1.278532 4.516045 1.402418 3.251045 2.468629 2.520064 5.022837 5.713303 3.500656 3.293548 0.000000 3.662319 2.525202 4.602947 3.071078 3.542421 5.948365 1.541289 3.842486 6.717273 6.737057 4.578529 0.000000 6.721807 2.528756 5.989812 3.825998 4.584296 6.595626 3.152390 1.541956 7.046464 7.112554 6.903569 4.363687 0.000000 5.933401 6.635834 3.765845 5.593935 4.522950 2.445357 7.918666 7.006809 1.416365 2.845573 4.755117 8.051455 7.915779 0.000000 5.804459 6.488820 3.775341 5.215258 4.727486 2.443182 7.697336 6.743434 2.841205 1.417283 4.606605 8.067965 7.974254 2.442575 0.000000 4.612241 5.586468 2.911458 4.786548 3.300979 2.566344 6.666480 6.323355 1.517851 3.882098 3.755259 6.429796 7.018379 2.544886 4.358841 0.000000 4.268230 5.221293 2.951311 3.794943 3.868946 2.572465 6.108476 5.697575 3.886299 1.517825 3.358688 6.485493 7.163229 4.363085 2.541932 5.137649 0.000000 6.439464 7.060268 4.274381 5.911452 5.138493 2.824425 8.355060 7.291485 2.459872 2.462816 5.209289 8.649565 8.342894 1.411320 1.411178 3.847705 3.847162 0.000000 2.431429 5.961221 2.471035 4.620084 3.829233 2.901468 6.478350 7.083263 3.735419 3.368050 1.492978 6.007224 8.320837 4.731160 4.450681 4.168281 3.471518 5.036928 0.000000 2.872726 6.885376 3.719617 5.605628 4.945889 4.261284 7.166010 8.099822 5.049316 4.613107 2.479422 6.512925 9.337654 5.997632 5.640808 5.349945 4.472013 6.261498 1.361397 0.000000 4.376645 8.352933 5.019241 7.031076 6.345485 5.268972 8.659164 9.522261 5.905855 5.428951 3.907377 8.007338 10.786901 6.613968 6.198240 6.277190 5.320225 6.753095 2.548228 1.505931 0.000000 3.974740 2.139846 2.825300 1.109212 2.186950 3.333480 3.276658 2.507279 4.389648 3.469475 3.718323 4.109170 3.985110 5.303318 4.585329 5.017414 3.212803 5.389109 4.892311 5.963341 7.290050 0.000000 2.664893 2.145313 2.727466 1.107733 2.168949 3.851078 2.501212 3.274233 5.008693 4.220980 2.946389 2.838522 4.614351 6.179070 5.571625 5.359512 3.718285 6.418974 4.272561 5.054058 6.490672 1.786733 0.000000 2.462343 2.675453 2.117254 2.163696 1.102830 3.346585 3.320706 3.958888 3.864343 4.471243 2.603721 2.923920 4.767154 5.236124 5.690438 3.517733 4.788197 6.011525 4.026617 4.962081 6.407947 3.081498 2.519222 0.000000 3.780481 2.770296 2.117806 2.181735 1.103126 2.586470 4.029107 3.458059 2.887376 3.629537 3.349229 4.245548 4.299447 4.043213 4.592722 2.881118 4.284714 4.766572 4.552890 5.769762 7.090277 2.499232 3.080251 1.795304 0.000000 5.423650 2.106755 5.689373 3.413027 4.370857 6.779704 1.105248 2.590975 7.522494 7.377895 6.072868 2.166916 2.700024 8.691494 8.569531 7.389066 7.093506 9.163187 7.543557 8.241954 9.740065 4.094197 3.576571 4.142838 4.711884 0.000000 4.543488 2.157907 5.037957 2.753986 4.041960 6.163523 1.121091 2.909136 7.183698 6.526870 5.209691 2.184692 3.792977 8.346698 7.799573 7.323457 5.932701 8.620680 6.574686 7.166949 8.619206 3.341709 2.432005 4.015276 4.688326 1.785722 0.000000 5.739381 2.099868 4.503232 2.554093 3.371374 4.832589 3.412158 1.106312 5.425681 5.117470 5.590063 4.618818 2.160817 6.171775 5.908083 5.785277 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7.697504 5.380484 1.106399 5.054405 9.114757 9.055772 7.462897 7.322690 9.690967 6.733706 7.063915 8.522189 5.045663 3.658316 3.969497 5.350045 2.506585 2.489632 5.531702 4.889473 1.787838 1.793602 0.000000 6.969287 2.861209 6.587789 4.306326 5.154608 7.359669 2.929829 2.209157 7.876766 7.909009 7.338439 4.095444 1.104639 8.837500 8.866452 7.763919 7.840757 9.293053 8.799571 9.708713 11.190049 4.628164 4.902965 5.158298 5.038160 2.134748 3.542014 3.099423 2.556553 4.963792 4.050361 4.574674 0.000000 6.636644 2.761442 5.804036 3.980419 4.359376 6.380616 3.520843 2.182114 6.629238 7.079012 6.772100 4.427603 1.104207 7.509810 7.903129 6.408939 7.343154 8.100063 8.183353 9.237026 10.678198 4.263300 4.870149 4.431309 3.908305 3.142516 4.377118 2.516816 3.104577 5.091421 4.088680 5.208501 1.787144 0.000000 7.675048 3.474543 6.757604 4.630203 5.420989 7.193816 4.148500 2.186953 7.600875 7.579447 7.760827 5.439137 1.106158 8.318938 8.300449 7.676288 7.639680 8.645339 9.129955 10.197729 11.617001 4.564906 5.450152 5.728974 5.023457 3.664358 4.639975 2.478679 2.516893 6.113478 5.394077 6.096647 1.783048 1.797590 0.000000 6.743900 7.377261 4.645296 6.453773 5.284000 3.438406 8.675998 7.713141 2.172072 3.941932 5.607505 8.757952 8.472704 1.096413 3.436637 2.736978 5.459332 2.177616 5.559088 6.772772 7.310646 6.221837 7.098735 5.885157 4.684767 9.386910 9.192682 6.864193 8.474669 8.225811 8.526961 9.830903 9.411473 7.955435 8.844951 0.000000 6.543918 7.136337 4.659604 5.859511 5.591243 3.436137 8.310670 7.277079 3.937609 2.171667 5.385706 8.783055 8.562383 3.436209 1.096405 5.455209 2.729850 2.176707 5.136876 6.211075 6.640566 5.102857 6.138312 6.591331 5.508657 9.180895 8.291105 6.430880 7.485554 8.131825 9.089091 9.731975 9.453051 8.599304 8.805662 4.342519 0.000000 3.850388 5.529206 2.653601 4.694173 3.157031 2.769509 6.410437 6.490736 2.178950 4.154318 3.121379 5.942659 7.228089 3.380930 4.868460 1.104090 5.206230 4.570877 3.532037 4.577288 5.559508 5.116894 5.079103 3.105975 3.080361 7.192079 7.050078 6.115561 7.356499 5.307214 5.600624 6.907541 7.850932 6.648168 8.004917 3.673672 5.944229 0.000000 5.576962 6.634787 3.966366 5.880909 4.398259 3.455709 7.720354 7.312268 2.170952 4.639564 4.704453 7.443054 7.912942 2.657750 4.853480 1.103305 5.995843 4.056281 4.896562 5.992516 6.734823 6.077039 6.461774 4.558046 3.913773 8.402722 8.408762 6.729259 8.230891 6.922787 7.016169 8.460954 8.680249 7.228883 8.522384 2.410010 5.927944 1.792550 0.000000 4.836568 4.995214 3.160072 4.456296 3.022972 3.039623 6.121395 5.636222 2.184596 4.354691 4.170666 5.973648 6.154463 3.160407 4.890036 1.107216 5.529265 4.418614 4.891886 6.087351 7.152040 4.742099 5.188064 3.177611 2.341336 6.722458 6.887550 5.123833 6.612682 5.616460 5.511015 7.032095 6.907406 5.457041 6.799569 3.298859 5.968181 1.773862 1.781403 0.000000 5.332076 5.927660 4.017352 4.587436 4.831945 3.471049 6.833500 6.187872 4.652493 2.169837 4.455639 7.364137 7.663962 4.858202 2.639000 6.014387 1.103356 4.045106 4.461814 5.369830 6.050890 3.821416 4.539360 5.801966 5.143258 7.767844 6.560425 5.601401 6.148592 6.691710 7.914562 8.173982 8.374617 7.932754 8.010951 5.933525 2.371608 6.190448 6.808004 6.391682 0.000000 3.934229 5.751603 3.140043 4.283626 4.267467 2.992003 6.448153 6.425760 4.303453 2.179233 3.066778 6.613605 7.900946 4.866693 3.186592 5.442211 1.106842 4.426993 2.839379 3.611421 4.359528 3.925117 3.955851 5.017516 4.865751 7.497598 6.214739 6.034140 6.512938 5.752430 7.165500 7.363290 8.488764 8.068568 8.467978 5.939390 3.354142 5.312499 6.272949 5.966126 1.785256 0.000000 3.865681 4.258518 2.750087 2.872334 3.297604 2.820312 5.085194 4.743544 4.205052 2.183982 3.213185 5.573168 6.246475 4.897684 3.362202 5.274986 1.103584 4.569077 3.754656 4.732867 5.798027 2.270911 2.748854 4.211544 3.819074 6.059385 4.858519 4.347743 4.779762 4.923362 6.147083 6.390538 6.859489 6.512346 6.757095 5.977630 3.629505 5.290369 6.247171 5.473682 1.791546 1.770310 0.000000 7.524471 8.041899 5.370044 6.934436 6.201144 3.920142 9.370721 8.161807 3.450450 3.452587 6.284990 9.715772 9.164806 2.177819 2.177368 4.721717 4.718579 1.095720 6.021167 7.189191 7.539622 6.346423 7.464466 7.078490 5.764198 10.147751 9.627207 7.202797 8.649617 9.128145 9.743434 10.763120 10.154483 8.918409 9.376523 2.509087 2.507226 5.507041 4.744347 5.273571 4.724754 5.293698 5.493206 0.000000 3.387075 6.425091 2.673902 5.037787 4.152645 2.510780 7.136840 7.401296 3.167508 2.825081 2.235890 6.805817 8.643036 3.922194 3.654270 3.844496 3.253054 4.135618 1.096223 2.141090 2.808954 5.123224 4.869985 4.531179 4.660019 8.180692 7.265302 7.013895 7.855479 5.832612 7.018057 7.613720 9.235345 8.468004 9.369112 4.743271 4.353282 3.427767 4.442183 4.709553 4.142149 2.734271 3.813088 5.059719 0.000000 2.497771 6.678568 4.023028 5.524870 5.007005 4.865598 6.734457 7.985753 5.723192 5.301918 2.634929 5.939296 9.180609 6.805406 6.460723 5.872886 5.000656 7.132909 2.102110 1.100548 2.241448 6.030931 4.831592 4.847160 5.947682 7.792578 6.696952 8.025719 8.303713 4.836106 6.332680 6.354365 9.430192 9.117278 10.099882 7.587528 7.037821 5.004776 6.590785 6.474646 5.927369 4.161730 5.039170 8.108267 3.091406 0.000000 4.884655 8.799069 5.685957 7.465366 6.980273 5.965296 9.010667 9.943786 6.751610 5.926521 4.537195 8.408000 11.272096 7.425515 6.696937 7.237973 5.554950 7.408365 3.275454 2.163081 1.107869 7.672023 6.808501 7.083578 7.792515 10.104310 8.836551 9.807857 10.159085 7.305968 8.858012 8.836428 11.634054 11.259682 12.086840 8.187945 6.991407 6.546807 7.750806 8.077971 6.164310 4.496558 6.017354 8.166417 3.587867 2.606032 0.000000 4.930700 8.650373 5.072701 7.269484 6.501649 5.011971 9.126262 9.720749 5.515781 5.056326 4.197626 8.589686 10.998668 6.015295 5.603006 6.024443 5.128495 6.062916 2.711316 2.177138 1.103733 7.402325 6.857063 6.696145 7.115649 10.206597 9.121323 9.419242 10.078245 7.516209 8.875544 9.203582 11.499055 10.859521 11.766665 6.668942 6.006477 5.452235 6.372969 6.987638 5.770408 4.237776 5.787257 6.752367 2.515799 3.148638 1.793795 0.000000 4.842714 8.973597 5.681076 7.729777 6.934768 6.006457 9.208221 10.216138 6.483277 6.336437 4.522150 8.400368 11.403691 7.222525 7.091961 6.632624 6.338523 7.508476 3.270289 2.161927 1.107862 8.095753 7.197187 6.847299 7.667347 10.261473 9.236931 10.083375 10.607060 7.311277 8.644609 8.860067 11.764764 11.225868 12.281510 7.808913 7.602344 5.816813 6.988924 7.515836 7.113805 5.414026 6.770499 8.281174 3.577937 2.605489 1.772613 1.792967 0.000000 C18H28N2O 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 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:21,12,13,16,17,20,7,8,18,19,14,15,4,5,9,10,11,6,2,3,1/E:(2,3)(4,5)(7,8)(11,12)(15,16)/CRV:6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.1/rA:49O1NNCCC3CCC3C3C3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s2;s2;s6;s6;s1s3;s7;s8;s9;s10;s9;s10;s14s15;s11;s19;s20;s4;s4;s5;s5;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3583977 0.1980050 0.1533379 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= 16653 NPrTT= 83146 LenC2= 14755 LenP2D= 45626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.89D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 258 258 258 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -885.743277201715 -885.895361831716 -0.152084630001 -885.934824922211 -0.039463090496 -885.287346787138 0.647478135073 -886.173615973027 -0.886269185889 -886.213959494611 -0.040343521585 -886.222936274885 -0.008976780273 -886.223594144530 -0.000657869645 -886.223743027383 -0.000148882853 -886.223748360380 -0.000005332997 -886.223911576493 -0.000163216112 -886.223914908848 -0.000003332355 -886.223912931487 0.000001977361 -886.223915445747 -0.000002514260 -886.223915586593 -0.000000140846 -886.223915589231 -0.000000002638 -886.223915589303 -0.000000000073 -886.223915589338 -0.000000000035 -886.223915589 18 8.815435763457e+02 -5.500903840011e+03 2.012804716030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234556 IEndB= 234556 NGot= 402653184 MDV= 402506291 LenX= 402506291 LenY= 402435094 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 780000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.08D+02 9.34D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 8.99D+01 2.24D+00. 147 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.81D-01 4.33D-02. 147 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.83D-05 8.48D-04. 70 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 5.11D-09 5.75D-06. 3 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 3.81D-13 4.44D-08. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 3.39D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 664 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.919 5.565 242.532 7.247 -2.748 184.578 350.843 33.589 435.096 20.275 -9.604 337.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7837.100S Mon May 1 22:14:47 2017 -18.71855 -14.02696 -13.97565 -9.98827 -9.94363 -9.92158 -9.92142 -9.91742 -9.91338 -9.91277 -9.90946 -9.90905 -9.90601 -9.90598 -9.90534 -9.90044 -9.89717 -9.89342 -9.89194 -9.87628 -9.86158 -0.93226 -0.85240 -0.82269 -0.77647 -0.72349 -0.71444 -0.69165 -0.67859 -0.67166 -0.64501 -0.63415 -0.61747 -0.61652 -0.57033 -0.55566 -0.54824 -0.52358 -0.51233 -0.49563 -0.48597 -0.45948 -0.43659 -0.43418 -0.42202 -0.41850 -0.40540 -0.38914 -0.38516 -0.38186 -0.37745 -0.37352 -0.37175 -0.36738 -0.36408 -0.36105 -0.35999 -0.35323 -0.34698 -0.33414 -0.33118 -0.32950 -0.32580 -0.31839 -0.31248 -0.30789 -0.30662 -0.30524 -0.30100 -0.29577 -0.29070 -0.28362 -0.27483 -0.23107 -0.22343 -0.21838 -0.20026 -0.19228 -0.14840 -0.06518 -0.04270 -0.03713 0.04417 0.07569 0.08256 0.08394 0.08956 0.09534 0.10126 0.10282 0.11025 0.11413 0.11932 0.12062 0.12666 0.13157 0.13237 0.13870 0.13944 0.14245 0.14457 0.14962 0.15311 0.15476 0.15970 0.16187 0.16446 0.16825 0.17237 0.17697 0.18167 0.18670 0.18873 0.19069 0.19487 0.19868 0.20184 0.20715 0.21638 0.21724 0.22252 0.23054 0.23559 0.23849 0.24317 0.24457 0.25414 0.26044 0.26486 0.26729 0.26988 0.28077 0.28650 0.29309 0.29933 0.30471 0.30931 0.31438 0.31532 0.32012 0.32264 0.32862 0.33879 0.34525 0.34758 0.35561 0.36452 0.37102 0.37288 0.37454 0.38524 0.38780 0.39264 0.39629 0.40540 0.40816 0.41468 0.41592 0.42607 0.43032 0.43641 0.43904 0.44664 0.45360 0.46398 0.46657 0.48371 0.49397 0.49886 0.50513 0.51349 0.52287 0.52850 0.53708 0.54204 0.55810 0.56958 0.59298 0.59860 0.61022 0.61608 0.62983 0.64024 0.66496 0.69976 0.71006 0.74137 0.75125 0.76851 0.77602 0.79593 0.80645 0.83524 0.84301 0.85590 0.87178 0.87962 0.90030 0.90313 0.91223 0.92812 0.94465 0.95588 0.96846 0.97060 0.98366 0.98899 1.00568 1.01413 1.03153 1.03869 1.04713 1.05858 1.06130 1.06559 1.08150 1.08286 1.10053 1.10186 1.10758 1.11435 1.12883 1.14241 1.15315 1.18033 1.19599 1.20328 1.20478 1.21277 1.23381 1.24511 1.26859 1.27577 1.30243 1.32486 1.33353 1.34434 1.35644 1.38338 1.40074 1.44904 1.48116 1.53677 1.61902 1.74135 22.31171 22.38906 22.51302 22.52824 22.54939 22.56914 22.57655 22.59862 22.61680 22.63459 22.64388 22.64999 22.66588 22.68574 22.69434 22.69847 22.73564 22.80136 31.55697 31.59471 41.59282 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 46 47 48 49 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294202 -0.089875 -0.250973 -0.396952 -0.380324 0.059384 -0.327677 -0.330571 0.385167 0.384483 0.147822 -0.706173 -0.675463 -0.418302 -0.426109 -0.810756 -0.842267 -0.235345 -0.304671 -0.108828 -0.749181 0.197342 0.250642 0.262826 0.216761 0.199306 0.181839 0.207364 0.180257 0.273909 0.211544 0.199631 0.210361 0.224503 0.205821 0.235355 0.234294 0.245292 0.224139 0.237326 0.223133 0.260730 0.254814 0.226110 0.259877 0.256775 0.230286 0.228386 0.232185 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 O N N C C C C C C C C C C C C C C C C C C -0.294202 -0.089875 -0.250973 0.051033 0.099264 0.059384 0.053468 0.057050 0.385167 0.384483 0.147822 -0.021089 -0.034777 -0.182947 -0.191815 -0.103999 -0.103590 -0.009235 -0.044793 0.147947 -0.058325 0.00000 -7.99577999e-01 -8.93209706e-01 -4.04690537e-01 2.36918826e+02 5.56536180e+00 2.42532444e+02 7.24674450e+00 -2.74837886e+00 1.84578273e+02 -9.4890 -7.9800 -4.9772 -0.0006 -0.0005 -0.0002 17.2432 27.6162 32.7203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0972 27.3036 32.5804 40.6697 49.6319 57.7301 64.7090 75.6833 90.0840 94.8689 107.6682 117.4884 131.0612 148.4876 171.7447 196.7430 201.6182 216.8898 225.5557 239.3366 251.0443 267.9197 293.4186 302.3066 315.7577 338.5463 364.9629 383.3968 399.7666 415.5551 453.8927 470.3442 486.1927 517.3807 518.6306 549.5024 564.1888 602.5382 670.0443 708.7061 745.5256 754.8351 773.1065 782.9965 794.2374 800.5780 812.5624 843.0459 899.4511 904.1602 916.9218 921.0406 961.0877 979.0135 985.6939 987.6238 990.5707 1022.4770 1035.5022 1042.1224 1048.3111 1049.6522 1054.3814 1069.8203 1075.1706 1081.7163 1089.5765 1099.9122 1115.6494 1124.3535 1163.8548 1178.2407 1212.0510 1226.8175 1237.0548 1256.1918 1265.0743 1277.1490 1285.2962 1288.3371 1306.5661 1310.3384 1326.4491 1350.3925 1359.6399 1361.7587 1366.0013 1378.7806 1385.7228 1393.1209 1396.9266 1400.7168 1404.8688 1434.3187 1438.4231 1452.6804 1458.4809 1463.0565 1463.7346 1464.6031 1465.7876 1466.6164 1472.7323 1477.9507 1482.5887 1485.3077 1487.4559 1492.1005 1502.4130 1547.8337 1593.1572 1600.2548 1668.5639 2837.9624 2847.4066 2957.9585 2965.9218 2976.8686 2977.7271 2980.3332 2983.4952 3015.7756 3023.3623 3027.9432 3032.0945 3038.0646 3057.6200 3059.9654 3073.2685 3076.9459 3079.4236 3083.9655 3090.3754 3091.6635 3091.9344 3099.2483 3106.8867 3120.0258 3129.6573 3131.4087 3155.2117 3.3232 3.3209 2.9790 2.9809 2.9884 3.1250 2.6512 1.3281 3.1597 1.0509 2.1701 1.8438 2.3148 2.3064 2.6579 2.1260 1.9977 2.9276 2.8278 1.9527 1.4191 1.9898 1.8872 2.2389 3.4450 2.7476 3.1824 4.4906 3.1761 3.8815 3.0898 2.7215 3.9343 3.3395 3.1432 5.3537 4.6452 3.6648 3.4040 3.2982 3.2000 2.5561 1.7163 1.2156 1.3780 1.4519 1.8370 1.9238 1.3105 2.0338 2.6053 1.9107 3.0034 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