Gaussian 09 GINC-KIMIK2072 CBGUSER 000107904 EM64L-G09RevD.01 1-Aug-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 340.2023999999997 0 1 AuxInfo=1/0/N:21,22,23,24,15,16,13,14,11,12,9,10,17,18,19,20,25,26,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46OOOOO1O1NNC3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s11;s12;s9s11;s10s12;s7s13;s8s14;s1s9;s2s10;s11;s12;s19s21;s20s22;s3s5s17;s4s6s18;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;s23;s24;s7;s7;s8;s8;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3399.inp" -scrdir="/scratch/" chk=000107904.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000107904 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 24 19 43 20 44 25 45 26 46 25 26 17 39 40 18 41 42 10 15 19 16 20 13 15 21 14 16 22 17 27 28 18 29 30 31 32 25 33 26 34 23 24 23 35 24 36 37 38 1.3637 0.9726 1.3636 0.9725 1.3585 0.9808 1.3585 0.9808 1.2246 1.2245 1.4611 1.0196 1.0198 1.4611 1.0192 1.0191 1.4492 1.3948 1.395 1.3949 1.3949 1.5114 1.3849 1.3849 1.4913 1.3948 1.3949 1.5366 1.0988 1.0992 1.5445 1.0993 1.0986 1.0877 1.0883 1.5191 1.0961 1.5192 1.0961 1.3948 1.3948 1.3948 1.0862 1.395 1.0867 1.0868 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 25 26 17 17 39 18 18 41 10 10 15 9 9 16 13 13 15 14 14 16 11 11 11 17 17 27 12 12 12 18 18 29 9 9 11 10 10 12 7 7 7 13 13 25 8 8 8 14 14 26 1 1 9 2 2 10 11 11 23 12 12 24 19 19 21 20 20 22 3 3 5 4 4 6 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 43 44 45 46 39 40 40 41 42 42 15 19 19 16 20 20 15 21 21 16 22 22 17 27 28 27 28 28 18 29 30 29 30 30 11 31 31 12 32 32 13 25 33 25 33 33 14 26 34 26 34 34 9 23 23 10 24 24 23 35 35 24 36 36 21 37 37 22 38 38 5 17 17 6 18 18 109.142 109.1475 111.9085 111.8942 109.5513 109.8587 105.7687 110.2228 110.0759 106.7378 119.1679 120.8345 119.9976 119.1585 120.8414 120.0001 119.3078 119.2607 121.4315 120.0268 119.9708 120.0024 112.8685 109.4395 107.7684 110.7718 110.3488 105.328 113.5648 108.8621 109.376 109.9398 109.5248 105.2367 119.287 120.3921 120.3207 119.9991 120.1508 119.8499 109.7722 106.6144 107.5199 112.0867 111.8581 108.7535 110.4575 106.6129 108.1988 111.8452 110.7309 108.8409 121.2328 118.7714 119.9957 121.2359 118.7604 120.0037 119.2891 121.2466 119.464 119.9991 120.6999 119.3009 119.999 120.8313 119.1697 119.9957 120.8346 119.1696 122.7671 112.3626 124.8498 122.7752 112.3584 124.8459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 43 43 44 44 45 45 46 46 39 39 39 40 40 40 41 41 41 42 42 42 15 15 19 19 10 10 19 19 10 10 15 15 9 9 20 20 9 9 16 16 15 15 15 21 21 21 13 13 21 21 13 13 15 15 16 16 16 22 22 22 14 14 22 22 14 14 16 16 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 7 7 13 13 33 33 8 8 14 14 34 34 1 1 9 9 2 2 10 10 11 11 35 35 12 12 36 36 1 1 2 2 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 20 20 25 25 26 26 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 13 13 13 13 13 13 15 15 15 15 21 21 21 21 14 14 14 14 14 14 16 16 16 16 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 26 26 26 26 26 26 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 9 23 10 24 5 17 6 18 13 25 33 13 25 33 14 26 34 14 26 34 16 20 16 20 11 31 11 31 1 23 1 23 12 32 12 32 2 24 2 24 17 27 28 17 27 28 9 31 9 31 23 35 23 35 18 29 30 18 29 30 10 32 10 32 24 36 24 36 7 25 33 7 25 33 7 25 33 8 26 34 8 26 34 8 26 34 3 5 3 5 3 5 4 6 4 6 4 6 21 37 21 37 22 38 22 38 19 37 19 37 20 38 20 38 -179.9923 -0.0368 -179.9907 -0.0447 -0.8595 -179.2861 -0.9737 -179.3996 61.1709 -177.2122 -60.7236 -54.6067 67.0102 -176.5012 -60.3757 61.3428 178.2691 -177.8532 -56.1346 60.7916 90.0047 -89.9916 -90.0087 89.995 179.9891 0.1291 0.0025 -179.8576 -0.0289 -179.9838 179.9575 0.0026 179.9906 0.1992 -0.0131 -179.8045 -0.042 -179.9873 179.9618 0.0165 -90.0107 33.8395 147.8852 89.9664 -146.1834 -32.1377 179.9629 -0.1769 -0.0137 179.8465 -179.9571 -0.1336 0.0195 179.843 -89.9988 32.8335 147.3241 89.9651 -147.2026 -32.712 179.9628 -0.2451 -0.0011 179.791 -179.9521 -0.1101 0.0117 179.8537 -159.781 81.9393 -40.5142 77.1062 -41.1735 -163.627 -39.139 -157.4187 80.1278 -179.9416 61.4837 -60.0999 57.8211 -60.7536 177.6628 -57.3465 -175.9212 62.4952 146.5692 -31.8186 -93.2944 88.3178 30.9064 -147.4814 146.568 -31.8193 -92.5974 89.0154 30.0692 -148.3181 -179.9528 0.0747 0.0032 -179.9693 -179.9524 0.0748 -0.0058 -179.9785 -0.014 179.9589 -179.8408 0.1322 -0.0083 179.9648 -179.8525 0.1206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16347 LenP2D= 50554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.08D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00383 0.00507 0.00601 0.00760 0.00941 0.01173 0.01237 0.01710 0.01721 0.01835 0.02002 0.02029 0.02054 0.02128 0.02142 0.02155 0.02157 0.02159 0.02162 0.02172 0.02177 0.02193 0.02213 0.02237 0.02284 0.02328 0.02588 0.02940 0.03186 0.03451 0.03839 0.04058 0.04671 0.04808 0.05312 0.05340 0.05454 0.06029 0.06278 0.06715 0.06858 0.07149 0.07458 0.09459 0.09561 0.10627 0.13879 0.14138 0.15754 0.15954 0.15975 0.15993 0.15998 0.15998 0.16002 0.16011 0.16022 0.16068 0.16116 0.16216 0.16984 0.17906 0.18296 0.19782 0.20121 0.20918 0.22443 0.22663 0.23252 0.23568 0.24295 0.24584 0.24769 0.24919 0.25010 0.25140 0.25628 0.26032 0.27669 0.28988 0.30062 0.30753 0.31362 0.32204 0.33709 0.33749 0.33778 0.33838 0.33909 0.34121 0.34162 0.34942 0.35066 0.35188 0.35194 0.35241 0.35275 0.35538 0.36994 0.37413 0.38509 0.39825 0.41834 0.42071 0.42875 0.43265 0.43907 0.44367 0.44393 0.44506 0.45362 0.46348 0.46447 0.46480 0.46678 0.47065 0.47820 0.48339 0.50067 0.51494 0.52226 0.52803 0.52857 0.56269 0.57508 0.86833 0.91431 1.43799 1.88278 2.40557 10.21269 RFO step: Lambda=-1.70901892D-06. 1 2 3 0.00142390 0.00000184 0.00000000 0.00000162 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.65319 1.86975 2.65369 1.86978 2.53173 2.01974 2.54224 2.01919 2.42761 2.42937 2.77966 1.93084 1.93480 2.78771 1.93978 1.93726 2.82037 2.67308 2.68446 2.67336 2.68380 2.87643 2.67851 2.67657 2.87800 2.67765 2.67610 2.98221 2.09290 2.09148 2.94831 2.09397 2.08669 2.07116 2.06960 2.88790 2.08415 2.90471 2.08403 2.67507 2.67534 2.66883 2.07274 2.66906 2.07227 2.07561 2.07553 1.92922 1.92917 1.98417 1.98386 2.01065 1.99368 1.99143 1.97524 1.99669 1.96024 2.06585 2.15777 2.05713 2.06398 2.15922 2.05769 2.10282 2.12808 2.05220 2.10834 2.12279 2.05201 2.01387 1.92959 1.92542 1.85916 1.85379 1.87531 2.00002 1.92553 1.93563 1.87285 1.84656 1.87746 2.14810 2.05113 2.08373 2.14804 2.04951 2.08537 1.99182 1.86357 1.90090 1.92114 1.91054 1.87174 1.91193 1.94146 1.90018 1.92495 1.91289 1.87178 2.04896 2.13397 2.09953 2.04953 2.13418 2.09875 2.10814 2.09209 2.08296 2.10827 2.09091 2.08400 2.10085 2.09047 2.09173 2.10101 2.09092 2.09109 2.15795 2.02547 2.09959 2.15155 2.01810 2.11333 -3.11539 0.06684 -3.11593 0.06658 -0.07828 3.04321 -0.11755 3.04546 1.30830 -2.84812 -0.83223 -1.04730 1.07946 3.09536 -1.09456 1.03812 3.09705 2.91328 -1.23722 0.82171 1.00927 -2.05788 -2.05566 1.16038 -3.04568 0.11891 0.02372 -3.09488 -0.03610 3.06569 -3.10139 0.00041 -3.04238 0.12365 0.02915 -3.08800 -0.03439 3.06715 -3.10178 -0.00024 -1.32611 0.78472 2.85656 1.80120 -2.37116 -0.29932 3.09983 -0.06517 -0.02809 3.09010 -3.11927 0.02579 0.00843 -3.12969 -1.31119 0.80459 2.88298 1.82001 -2.34740 -0.26902 3.09731 -0.06920 -0.03429 3.08238 -3.12085 0.02218 0.01066 -3.12949 3.13653 1.04176 -1.01140 0.98792 -1.10684 3.12318 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-0.00011 -0.00007 -0.00017 -0.00018 -0.00033 -0.00002 -0.00002 -0.00017 -0.00003 -0.00003 -0.00018 -0.00039 -0.00035 -0.00051 -0.00013 -0.00008 -0.00024 -0.00024 -0.00019 -0.00035 -0.00062 -0.00001 -0.00064 -0.00003 -0.00032 0.00029 0.00221 0.00181 0.00210 0.00171 0.00211 0.00171 -0.00005 0.00007 0.00013 0.00025 -0.00013 -0.00006 0.00015 0.00023 -0.00011 -0.00022 0.00002 -0.00010 -0.00011 -0.00019 -0.00015 -0.00023 2.65319 1.86972 2.65366 1.86975 2.53172 2.01962 2.54198 2.01916 2.42767 2.42946 2.77954 1.93071 1.93469 2.78760 1.93977 1.93728 2.82040 2.67302 2.68437 2.67333 2.68371 2.87641 2.67847 2.67655 2.87802 2.67759 2.67606 2.98184 2.09293 2.09142 2.94831 2.09389 2.08670 2.07112 2.06962 2.88792 2.08414 2.90476 2.08406 2.67506 2.67534 2.66885 2.07272 2.66911 2.07227 2.07559 2.07550 1.92922 1.92922 1.98438 1.98386 2.01124 1.99410 1.99162 1.97506 1.99651 1.95988 2.06559 2.15790 2.05726 2.06351 2.15956 2.05781 2.10258 2.12830 2.05223 2.10818 2.12296 2.05200 2.01372 1.92954 1.92549 1.85919 1.85399 1.87523 2.00020 1.92521 1.93560 1.87288 1.84668 1.87749 2.14802 2.05115 2.08378 2.14800 2.04961 2.08532 1.99176 1.86354 1.90068 1.92127 1.91077 1.87168 1.91182 1.94145 1.90020 1.92502 1.91278 1.87193 2.04908 2.13393 2.09945 2.04956 2.13421 2.09867 2.10813 2.09211 2.08293 2.10830 2.09093 2.08396 2.10086 2.09050 2.09169 2.10100 2.09098 2.09104 2.15784 2.02557 2.09960 2.15150 2.01832 2.11316 -3.11486 0.06754 -3.11583 0.06696 -0.07826 3.04386 -0.11698 3.04563 1.31315 -2.84317 -0.82746 -1.04387 1.08299 3.09870 -1.09502 1.03767 3.09678 2.91369 -1.23680 0.82231 1.01009 -2.05681 -2.05497 1.16132 -3.04588 0.11889 0.02363 -3.09478 -0.03586 3.06577 -3.10125 0.00037 -3.04242 0.12339 0.02888 -3.08848 -0.03435 3.06692 -3.10148 -0.00021 -1.32656 0.78415 2.85589 1.80095 -2.37153 -0.29979 3.10012 -0.06507 -0.02798 3.09001 -3.11947 0.02546 0.00843 -3.12983 -1.31185 0.80387 2.88206 1.81956 -2.34791 -0.26972 3.09782 -0.06847 -0.03399 3.08291 -3.12117 0.02190 0.01055 -3.12956 3.13635 1.04159 -1.01173 0.98790 -1.10686 3.12301 -1.00751 -3.10227 1.12760 -3.08531 1.05539 -1.00166 1.05368 -1.08880 3.13733 -0.94712 -3.08960 1.13653 2.07594 -1.08444 -2.03650 1.08631 0.04087 -3.11951 2.01590 -1.10517 -2.14226 1.01985 -0.06022 3.10189 3.08072 -0.04322 -0.01891 3.14034 3.07728 -0.04474 -0.02198 3.13918 0.01438 3.13831 -3.13053 -0.00660 0.01667 3.13869 -3.12640 -0.00438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000757 0.000134 0.005569 0.001424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.499801e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 18 19 20 21 21 22 22 23 24 19 43 20 44 25 45 26 46 25 26 17 39 40 18 41 42 10 15 19 16 20 13 15 21 14 16 22 17 27 28 18 29 30 31 32 25 33 26 34 23 24 23 35 24 36 37 38 1.404 0.9894 1.4043 0.9894 1.3397 1.0688 1.3453 1.0685 1.2846 1.2856 1.4709 1.0218 1.0239 1.4752 1.0265 1.0252 1.4925 1.4145 1.4206 1.4147 1.4202 1.5221 1.4174 1.4164 1.523 1.417 1.4161 1.5781 1.1075 1.1068 1.5602 1.1081 1.1042 1.096 1.0952 1.5282 1.1029 1.5371 1.1028 1.4156 1.4157 1.4123 1.0968 1.4124 1.0966 1.0984 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 19 20 25 26 17 17 39 18 18 41 10 10 15 9 9 16 13 13 15 14 14 16 11 11 11 17 17 27 12 12 12 18 18 29 9 9 11 10 10 12 7 7 7 13 13 25 8 8 8 14 14 26 1 1 9 2 2 10 11 11 23 12 12 24 19 19 21 20 20 22 3 3 5 4 4 6 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 43 44 45 46 39 40 40 41 42 42 15 19 19 16 20 20 15 21 21 16 22 22 17 27 28 27 28 28 18 29 30 29 30 30 11 31 31 12 32 32 13 25 33 25 33 33 14 26 34 26 34 34 9 23 23 10 24 24 23 35 35 24 36 36 21 37 37 22 38 38 5 17 17 6 18 18 110.536 110.5331 113.6846 113.6669 115.2019 114.2294 114.1007 113.173 114.4017 112.3134 118.3647 123.6309 117.8649 118.2574 123.714 117.8969 120.4827 121.9299 117.5826 120.7988 121.6271 117.5715 115.3864 110.5576 110.3185 106.5222 106.2143 107.4475 114.5925 110.3249 110.9036 107.3062 105.7999 107.5703 123.077 117.5211 119.389 123.0737 117.4286 119.4832 114.123 106.7749 108.9136 110.0733 109.4657 107.2426 109.5457 111.2377 108.8724 110.2914 109.6003 107.245 117.3969 122.2676 120.2944 117.4294 122.2795 120.2495 120.7874 119.8677 119.3447 120.7949 119.8006 119.4045 120.3699 119.7754 119.8471 120.3788 119.8009 119.8109 123.6416 116.0506 120.2978 123.275 115.6283 121.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 43 43 44 44 45 45 46 46 39 39 39 40 40 40 41 41 41 42 42 42 15 15 19 19 10 10 19 19 10 10 15 15 9 9 20 20 9 9 16 16 15 15 15 21 21 21 13 13 21 21 13 13 15 15 16 16 16 22 22 22 14 14 22 22 14 14 16 16 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 7 7 13 13 33 33 8 8 14 14 34 34 1 1 9 9 2 2 10 10 11 11 35 35 12 12 36 1 1 2 2 3 3 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 19 19 20 20 25 25 26 26 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 13 13 13 13 13 13 15 15 15 15 21 21 21 21 14 14 14 14 14 14 16 16 16 16 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 25 25 25 25 25 25 26 26 26 26 26 26 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 9 23 10 24 5 17 6 18 13 25 33 13 25 33 14 26 34 14 26 34 16 20 16 20 11 31 11 31 1 23 1 23 12 32 12 32 2 24 2 24 17 27 28 17 27 28 9 31 9 31 23 35 23 35 18 29 30 18 29 30 10 32 10 32 24 36 24 36 7 25 33 7 25 33 7 25 33 8 26 34 8 26 34 8 26 34 3 5 3 5 3 5 4 6 4 6 4 6 21 37 21 37 22 38 22 38 19 37 19 37 20 38 20 -178.4986 3.8298 -178.5299 3.8148 -4.485 174.3629 -6.7354 174.492 74.96 -163.1855 -47.6831 -60.0057 61.8488 177.3512 -62.7139 59.4799 177.448 166.9186 -70.8876 47.0805 57.8267 -117.9076 -117.7806 66.4851 -174.5045 6.8131 1.3588 -177.3236 -2.0685 175.6513 -177.6963 0.0235 -174.3153 7.0849 1.6702 -176.9296 -1.9704 175.7349 -177.719 -0.0137 -75.9803 44.9611 163.6686 103.2012 -135.8574 -17.1499 177.607 -3.7341 -1.6093 177.0497 -178.721 1.4775 0.4832 -179.3183 -75.1254 46.0997 165.1823 104.2787 -134.4962 -15.4136 177.4628 -3.9649 -1.9648 176.6075 -178.8117 1.2708 0.6108 -179.3067 179.7097 59.6887 -57.9489 56.6037 -63.4173 178.9452 -57.7243 -177.7453 64.6171 -176.753 60.4895 -57.3617 60.3786 -62.3789 179.7699 -54.2524 -177.01 65.1388 118.9779 -62.1331 -116.6462 62.2429 2.36 -178.7509 115.3761 -63.4258 -122.8629 58.3353 -3.571 177.6272 176.5149 -2.4804 -1.0908 179.9139 176.3228 -2.5602 -1.268 179.8489 0.8303 179.8248 -179.3672 -0.3726 0.9614 179.8443 -179.1208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 340.2023999999997 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7.061276 5.940243 1.449176 0.000000 4.133147 4.489269 3.394875 5.736574 4.215978 6.528513 3.778633 8.524850 2.398560 3.719844 0.000000 4.501811 4.153161 5.709866 3.192237 7.204301 3.945590 8.698535 3.809817 3.734860 2.415977 5.852611 0.000000 5.644476 5.563947 3.262356 6.159478 3.282454 7.019742 2.452519 9.243664 3.781858 4.952059 1.511360 6.927860 0.000000 5.563975 5.644442 6.131623 3.257622 7.743123 3.289274 9.420411 2.469324 4.952099 3.781964 6.915846 1.491314 7.914481 0.000000 3.670508 3.481540 3.292834 4.589301 4.309752 5.608633 4.698402 7.368143 1.394799 2.452719 1.384853 4.548167 2.500218 5.678632 0.000000 3.481523 3.670535 4.652907 3.234333 6.279475 3.902994 7.491409 4.630771 2.452684 1.394897 4.534310 1.394846 5.678528 2.500289 3.294788 0.000000 6.399874 6.730005 2.392383 6.063256 2.435835 6.536408 1.461065 9.024358 4.576299 5.657594 2.539770 7.292670 1.536616 8.035089 3.350754 6.056202 0.000000 6.744733 6.419505 5.885221 2.392375 7.248058 2.435818 9.276088 1.461100 5.675005 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2.564656 10.309617 4.478427 5.744034 2.122811 7.857140 1.099177 8.898981 3.327046 6.583868 2.178080 9.106379 4.733615 6.405276 2.604376 8.352856 3.971148 7.708138 3.452932 8.030664 1.747582 0.000000 5.300865 6.094056 5.953875 3.736692 7.794709 3.145590 9.288342 2.709287 4.945765 3.993787 6.834215 2.119583 7.882430 1.099346 5.723175 2.627727 7.887407 2.179899 5.504072 4.752243 7.260520 3.335513 6.664972 4.491344 7.160841 2.793917 8.018674 8.845519 0.000000 6.087687 6.093311 7.227951 4.194409 8.813369 4.227827 10.490842 2.698907 5.759526 4.497750 7.856395 2.125586 8.910385 1.098623 6.598197 3.340869 9.096784 2.174046 6.418852 4.759728 8.363961 2.634930 7.719668 4.001537 8.316910 3.479721 8.878655 9.870878 1.746527 0.000000 4.558626 3.626086 3.047340 3.878044 3.715578 5.209012 4.673470 6.979570 2.159547 2.671483 2.149839 4.418871 2.700510 5.503643 1.087705 3.351554 3.408976 5.652216 3.404409 3.366543 3.398854 4.870805 3.877348 4.430317 3.136524 4.774547 2.449864 3.660971 5.701586 6.449310 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0.23348 0.23371 1.17427 0.81405 0.74355 0.53564 0.90838 0.87228 0.87946 0.04856 0.23379 0.22769 1.17460 0.81387 0.81392 0.20152 0.83291 0.83002 0.79286 0.12076 0.14088 0.10961 1.17463 0.81382 0.81433 0.22386 0.87806 0.79071 0.78605 0.14357 0.16411 0.09229 0.51580 0.24797 0.51611 0.26150 0.51553 0.26123 0.51298 0.23955 0.51955 0.23211 0.51890 0.21310 0.51626 0.19909 0.51665 0.20440 0.52112 0.24016 0.52072 0.23757 0.51944 0.26408 0.51936 0.26520 0.51117 0.22841 0.50634 0.22112 0.50518 0.21835 0.50987 0.22431 0.49372 0.15242 0.49365 0.15235 0.48062 0.14849 0.48230 0.15685 -0.5344 3.8085 0.6752 3.9046 -145.2180 -152.3431 -142.3047 -13.5448 10.5596 -1.7009 1.4039 -5.7211 4.3173 -13.5448 10.5596 -1.7009 -118.7917 93.2559 -1.0059 76.8801 88.8733 24.6472 6.3657 67.0086 -4.9806 27.3115 -7908.2540 -4102.8369 -962.7433 -126.9175 91.2899 -314.5003 -19.1894 41.8380 22.9486 -2248.8651 -1422.2262 -710.8160 -16.9491 212.3502 3.1806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:21,22,23,24,15,16,13,14,11,12,9,10,17,18,19,20,25,26,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46OOOOO1O1NNC3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s11;s12;s9s11;s10s12;s7s13;s8s14;s1s9;s2s10;s11;s12;s19s21;s20s22;s3s5s17;s4s6s18;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;s23;s24;s7;s7;s8;s8;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087118 0.000000 6.237695 7.040047 0.000000 7.100543 6.334590 3.583242 0.000000 6.910191 6.756351 2.313460 2.540149 0.000000 6.664959 6.853669 2.537075 2.315223 3.265453 0.000000 8.009252 8.533352 3.395855 5.439023 2.918513 5.574232 0.000000 8.499780 7.967646 5.556933 3.439720 5.660298 3.038056 8.303977 0.000000 2.413447 2.895804 4.369018 4.895282 4.582474 4.863564 6.018688 6.931755 0.000000 2.893554 2.413790 4.835398 4.448268 4.938285 4.516322 6.938513 5.991282 1.492474 0.000000 4.255572 4.991570 3.638953 5.217944 3.639845 5.294597 3.924911 7.950880 2.489667 3.825456 0.000000 4.989306 4.256190 5.191665 3.710815 5.350778 3.595355 7.914434 3.862284 3.823978 2.489356 5.758476 0.000000 5.776233 6.263564 3.508868 5.202994 3.046834 5.491296 2.559593 8.224877 3.873420 5.040015 1.522144 6.654450 0.000000 6.265125 5.777842 5.205722 3.551731 5.530791 3.029877 8.171674 2.479990 5.043048 3.876702 6.660200 1.522973 7.356646 0.000000 3.697752 3.930043 3.523217 4.272776 3.384115 4.488250 4.674379 6.862359 1.414533 2.496863 1.417409 4.399962 2.552424 5.397611 0.000000 3.926362 3.698428 4.228035 3.591835 4.548430 3.318282 6.842541 4.646028 2.495594 1.414680 4.401239 1.416952 5.394205 2.556771 3.079486 0.000000 6.564980 7.266984 2.434873 4.830283 2.442654 4.742359 1.470935 7.623211 4.627316 5.605611 2.620505 6.744417 1.578115 7.131490 3.345765 5.570520 0.000000 7.235002 6.539109 4.840674 2.441586 4.752938 2.460871 7.531479 1.475191 5.574538 4.598410 6.718394 2.594472 7.102659 1.560176 5.541408 3.317312 6.716431 0.000000 1.404009 3.249401 5.178366 6.260167 5.714054 5.962504 6.650889 8.124028 1.420553 2.567856 2.853016 4.900101 4.374614 6.122263 2.428421 3.608624 5.225426 6.822516 0.000000 3.246829 1.404273 6.206552 5.274628 6.048584 5.658493 8.136499 6.604425 2.568548 1.420204 4.901903 2.853452 6.119664 4.375987 3.611126 2.428658 6.854335 5.199682 3.330048 0.000000 3.751206 5.176979 4.587500 6.508179 4.997150 6.312637 4.867161 8.995305 2.846305 4.334720 1.416380 6.499827 2.569732 7.490482 2.423699 5.094005 3.598619 7.769615 2.453561 5.312760 0.000000 5.174178 3.751764 6.480207 4.678055 6.383979 4.961088 8.970215 4.786599 4.333892 2.845596 6.500694 1.416131 7.485828 2.566477 5.094363 2.422953 7.798145 3.578656 5.311424 2.453900 7.162696 0.000000 2.469265 4.436444 5.276168 6.952508 5.884051 6.607670 6.164428 9.077529 2.459804 3.851765 2.459357 6.146276 3.865694 7.265405 2.795913 4.780758 4.806976 7.819768 1.415586 4.672409 1.412286 6.662787 0.000000 4.432969 2.469764 6.912402 5.377941 6.692751 5.840447 9.074638 6.095858 3.851915 2.459074 6.148315 2.459338 7.262717 3.864027 4.783095 2.795439 7.851330 4.785485 4.671667 1.415731 6.663923 1.412407 6.043031 0.000000 6.449212 6.874558 1.339732 3.408139 1.284635 3.277516 2.407620 6.105513 4.317087 4.924411 3.090327 5.575411 2.545854 5.778634 3.139758 4.568772 1.528212 5.244155 5.224942 6.200047 4.280255 6.719112 5.211613 6.990882 0.000000 6.834841 6.435924 3.404528 1.345294 3.281345 1.285565 6.005084 2.486293 4.890109 4.292133 5.543036 3.076706 5.745950 2.541689 4.536891 3.112056 5.232080 1.537106 6.160336 5.211624 6.680517 4.278834 6.948618 5.208214 3.735686 0.000000 6.255448 6.196040 3.954712 4.852058 2.773771 5.607338 2.753490 8.105548 4.154130 5.134793 2.174267 6.636515 1.107513 7.350541 2.773459 5.498222 2.170513 6.949124 4.876455 6.070926 3.374276 7.367135 4.563038 7.129109 2.769197 5.628844 0.000000 6.276811 6.947624 4.381042 6.288022 4.034989 6.527508 2.756758 9.311123 4.650496 5.938183 2.170668 7.696475 1.106763 8.432520 3.449011 6.399675 2.165820 8.204885 4.887612 6.964034 2.681392 8.491425 4.084991 8.178408 3.471946 6.836987 1.785091 0.000000 6.197872 6.257085 4.868383 3.993361 5.652079 2.757553 8.071405 2.697831 5.145831 4.161457 6.657010 2.172470 7.369194 1.108081 5.514518 2.782415 6.996370 2.165769 6.078783 4.876910 7.383631 3.363762 7.139259 4.555584 5.672636 2.766544 7.517033 8.410425 0.000000 6.962942 6.282500 6.290136 4.408130 6.556293 4.021535 9.247576 2.622735 5.945671 4.658472 7.701531 2.176885 8.427627 1.104229 6.402157 3.457699 8.228410 2.142809 6.975637 4.893469 8.499748 2.681998 8.189014 4.087051 6.863167 3.463770 8.383612 9.505115 1.784909 0.000000 4.563208 4.213001 3.309306 3.292994 2.608946 3.933719 4.479692 6.144507 2.152882 2.655470 2.176007 4.050249 2.751616 4.922914 1.096013 2.920363 3.320628 4.814372 3.412095 3.695532 3.420570 4.781376 3.891148 4.644243 2.753592 3.764817 2.615589 3.792188 5.178277 5.925683 0.000000 4.204615 4.562031 3.246678 3.354449 3.978735 2.530953 6.119239 4.478526 2.651688 2.151310 4.051364 2.175938 4.921320 2.759764 2.919572 1.095186 4.843631 3.296992 3.688766 3.410625 4.778790 3.419589 4.637772 3.889621 3.791289 2.716910 5.162750 5.929280 2.633818 3.803757 2.796297 0.000000 6.440027 7.604220 2.448550 5.502731 3.307859 4.959080 2.105162 7.962954 4.802750 5.863128 2.864508 7.035781 2.206085 7.387637 3.714115 5.803808 1.102887 7.123608 5.165083 7.184910 3.467978 8.153637 4.606626 8.222436 2.133304 5.668625 3.086554 2.519301 7.095286 8.491220 3.931253 4.971571 0.000000 7.556750 6.396538 5.495253 2.452149 4.955948 3.320901 7.847561 2.108286 5.810307 4.755318 6.982898 2.831769 7.329403 2.191971 5.748934 3.671328 7.097245 1.102822 7.133616 5.123592 8.100600 3.443905 8.169662 4.576101 5.662350 2.141028 7.017894 8.434747 3.082725 2.501300 4.915066 3.893559 7.638549 0.000000 4.636122 6.180099 5.119984 7.342205 5.564915 7.107139 4.830315 9.900770 3.943061 5.431271 2.180950 7.566109 2.788677 8.503131 3.425120 6.155805 3.757612 8.722441 3.441807 6.393214 1.096847 8.256856 2.171612 7.753856 4.757845 7.553098 3.682245 2.456186 8.347646 9.530669 4.338049 5.769015 3.489875 9.074117 0.000000 6.178136 4.636972 7.321890 5.204491 7.173653 5.539399 9.866040 4.728691 5.430129 3.942109 7.566143 2.179794 8.497052 2.781365 6.155243 3.423727 8.748805 3.742598 6.392083 3.442277 8.256427 1.096597 7.752722 2.172163 7.590493 4.762803 8.328726 9.521154 3.664935 2.449993 5.770086 4.336582 9.125746 3.479034 9.349805 0.000000 2.721055 5.062242 6.178978 8.027252 6.928280 7.562248 6.972537 10.028268 3.452788 4.743263 3.451065 7.021466 4.746207 8.146781 3.894277 5.691690 5.662268 8.797592 2.180493 5.437652 2.178299 7.478358 1.098365 6.794311 6.183543 7.965654 5.499915 4.778968 7.958630 9.033121 4.989437 5.558480 5.330524 9.179746 2.496462 8.551252 0.000000 5.059148 2.722043 7.988586 6.285265 7.652565 6.889337 10.030789 6.895261 4.744209 3.452319 7.024444 3.450700 8.145256 4.742857 5.695175 3.893759 8.830229 5.643313 5.437785 2.180865 7.480557 2.177983 6.795455 1.098323 8.010517 6.185207 7.951455 9.021393 5.488885 4.778158 5.566672 4.987834 9.232291 5.305518 8.553254 2.496828 7.474151 0.000000 8.462391 9.167473 4.195100 6.454858 3.928560 6.502533 1.021757 9.287187 6.630929 7.676783 4.349655 8.806936 2.957296 9.107329 5.314806 7.672995 2.118389 8.520953 7.095135 8.871545 5.062785 9.850731 6.420392 9.885718 3.330780 6.993805 3.279339 2.757159 8.964003 10.193022 5.266587 6.940483 2.401655 8.854993 4.799646 10.776911 7.112514 10.830730 0.000000 8.387978 8.544297 3.859435 5.170741 2.707551 5.714394 1.023852 8.224222 6.245707 7.057351 4.257114 7.948144 2.834324 8.207761 4.848607 6.969294 2.109037 7.434853 7.019905 8.158025 5.353024 8.928523 6.641475 9.029252 2.676304 5.939304 2.607407 3.118624 8.235124 9.250577 4.463877 6.348451 2.993774 7.618098 5.400270 9.779989 7.514770 9.939222 1.716571 0.000000 8.508602 8.346283 5.305060 3.893306 5.803357 2.830250 8.243595 1.026485 7.054414 6.218435 7.996444 4.189407 8.277736 2.746880 6.997645 4.818023 7.544226 2.102763 8.147814 6.971916 8.963365 5.267624 9.037326 6.568956 6.049754 2.739285 8.285771 9.334702 2.530138 2.983959 6.382601 4.462033 7.751882 2.990991 9.826347 5.293250 9.940673 7.432847 9.188214 8.277955 0.000000 9.296495 8.617107 5.884335 3.488118 5.714144 3.491517 8.340897 1.025155 7.569624 6.691269 8.381427 4.672150 8.489823 3.401026 7.347779 5.401170 7.826081 2.115819 8.823397 7.293916 9.517010 5.528681 9.718390 6.793745 6.298783 2.842164 8.277226 9.567014 3.693603 3.523300 6.530438 5.215650 8.250108 2.391798 10.386263 5.435973 10.706673 7.556233 9.335512 8.166343 1.704018 0.000000 0.989429 3.839611 6.871166 8.014215 7.652781 7.490385 8.476461 9.414566 3.250918 3.877539 4.713792 5.948703 6.219887 7.188481 4.407164 4.884418 7.045108 8.179147 1.981121 4.179230 3.925371 6.120787 2.522367 5.344698 7.093838 7.741724 6.787192 6.573613 7.053538 7.875022 5.359311 5.083381 6.816476 8.531732 4.635937 7.099938 2.348237 5.890289 8.830854 8.920707 9.374151 10.222600 0.000000 3.839673 0.989443 7.957608 6.973751 7.585115 7.600803 9.447423 8.424318 3.879713 3.251061 5.951229 4.714344 7.187172 6.220222 4.888318 4.407637 8.211375 7.020962 4.181861 1.981332 6.123898 3.925954 5.348467 2.522896 7.783704 7.085471 7.052468 7.858693 6.785267 6.577725 5.092273 5.358030 8.579205 6.777256 7.102153 4.637062 5.893780 2.349384 10.092441 9.409278 8.867340 9.065849 4.503248 0.000000 6.384964 6.946810 1.068801 2.889326 2.483702 1.476113 4.261234 4.495056 4.504658 4.630383 4.304117 4.488039 4.324048 4.289144 3.845588 3.751490 3.387074 3.845508 5.466272 5.945249 5.303539 5.832626 5.816380 6.449948 2.021785 2.448090 4.606511 5.286038 3.954666 5.348090 3.450019 2.774810 3.511600 4.573544 5.963741 6.581497 6.752436 7.529921 5.134185 4.562077 4.240727 4.849945 7.110692 7.805969 0.000000 7.008401 6.484921 2.890083 1.068508 1.479754 2.484335 4.375797 4.327509 4.697397 4.586568 4.524495 4.369529 4.296031 4.364194 3.809611 3.913329 3.834026 3.395212 6.002973 5.562802 5.866702 5.387003 6.494402 5.914228 2.451443 2.026220 3.952815 5.354512 4.646523 5.312391 2.841748 3.497178 4.574451 3.512153 6.606538 6.040990 7.571324 6.855385 5.392608 4.108778 4.623330 4.356587 7.863157 7.215213 2.458878 0.000000 0.2207024 0.1973895 0.1163473 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= 293 293 293 293 293 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16668 LenP2D= 51782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.28D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 293 293 293 293 293 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1256.60126039201 -1256.61440804323 -0.013147651223 -1256.98719998882 -0.372791945586 -1256.82092795967 0.166272029146 -1257.14692783569 -0.325999876017 -1257.16808356089 -0.021155725203 -1257.16944232154 -0.001358760650 -1257.16969238744 -0.000250065892 -1257.16971929986 -0.000026912423 -1257.16971224720 0.000007052662 -1257.16971755882 -0.000005311623 -1257.16971566283 0.000001895989 -1257.16972219304 -0.000006530207 -1257.16972259265 -0.000000399611 -1257.16972260418 -0.000000011534 -1257.16972260442 -0.000000000237 -1257.16972260444 -0.000000000023 -1257.16972260449 -0.000000000042 -1257.16972260 18 1.253216827720e+03 -7.670313968719e+03 2.795057949487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. -2.10250276e-01 1.49837254e+00 2.65626827e-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 8 8 8 8 8 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 0.033043783 0.008751065 -0.000316084 -0.032629870 0.010971545 0.001168545 0.013434887 0.012760515 -0.022842465 -0.002683082 0.009192122 0.025808762 0.000064871 -0.022985801 0.034432762 -0.019030578 -0.025937458 -0.035089663 -0.014202622 -0.007893005 0.001116513 0.015282254 0.001150471 -0.002429287 0.000201552 -0.001162392 0.004657697 0.001837311 -0.000754599 -0.004520745 -0.022336211 -0.020047349 0.020575501 0.007645367 -0.006066018 -0.005689629 0.013356855 0.018368550 -0.000996026 0.004373356 0.000364215 -0.005252512 0.005740841 0.004851905 -0.003363550 0.002719724 0.002157981 0.002901310 -0.008524108 -0.006543959 0.000663500 0.006075542 -0.004876559 -0.004955607 -0.020200616 -0.004134121 -0.000216474 0.019839083 -0.005650809 -0.000170363 -0.001961395 0.010657776 -0.012199415 0.002971967 0.004678421 0.006613336 -0.013348076 -0.000584994 -0.004422043 0.013036109 -0.002939127 0.002717977 -0.014652029 0.016416046 -0.014559849 0.011999907 0.023716009 0.017189837 0.000467511 -0.005332457 0.005305433 -0.007280545 -0.003401064 -0.003216137 -0.001367753 -0.006004245 -0.005459199 0.006602530 -0.004955138 0.002681420 0.003080521 -0.001492302 0.003765651 -0.003544911 -0.001320565 -0.004131500 0.003561837 0.004235966 -0.003485426 -0.000884817 0.004317188 0.004869893 -0.006847063 -0.000369692 -0.000292226 0.006604214 -0.001022338 0.000345818 -0.001033810 0.006177404 -0.006081493 0.001664179 0.005545047 0.006405976 -0.008372087 0.002822486 -0.008603198 0.002273661 -0.010271612 0.010269421 -0.000738572 0.001464535 -0.010780442 0.006324745 -0.008680434 0.004744001 -0.003120246 0.010263692 -0.010580220 0.003869809 0.009315139 0.011211644 0.008101802 -0.009963215 0.001988711 -0.011415827 -0.005788826 0.000219845 0.035089663 0.010822302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1257.24243789441 -1257.24243007235 0.000007822055 -1257.24242739403 0.000002678321 -1257.24258164571 -0.000154251682 -1257.24258747904 -0.000005833333 -1257.24258546216 0.000002016886 -1257.24258769356 -0.000002231402 -1257.24258776639 -0.000000072829 -1257.24258776702 -0.000000000636 -1257.24258776708 -0.000000000055 -1257.24258776713 -0.000000000052 -1257.24258777 11 1.251375883893e+03 -7.778169863144e+03 2.850526289799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 V V V V V V V V V V V V V V V V V V -18.797571 -18.797428 -18.786953 -18.786595 -18.778135 -18.777531 -13.989064 -13.984345 -10.046672 -10.043280 -9.964367 -9.963863 -9.951528 -9.950994 -9.911729 -9.911052 -9.907997 -9.907040 -9.906928 -9.906286 -9.906134 -9.904888 -9.904311 -9.902331 -9.898716 -9.897468 -1.027072 -1.011250 -0.967116 -0.964104 -0.944000 -0.925107 -0.820996 -0.817778 -0.785615 -0.770418 -0.717826 -0.703167 -0.695628 -0.660705 -0.657377 -0.649844 -0.616010 -0.600521 -0.569956 -0.560385 -0.554645 -0.539005 -0.532917 -0.511754 -0.491998 -0.490889 -0.482794 -0.474915 -0.455443 -0.443045 -0.436178 -0.432379 -0.424050 -0.423228 -0.419926 -0.415425 -0.403186 -0.397972 -0.390899 -0.384741 -0.383134 -0.373804 -0.369688 -0.361445 -0.353638 -0.351621 -0.348159 -0.339683 -0.332131 -0.329535 -0.324595 -0.319055 -0.308450 -0.305211 -0.302175 -0.298363 -0.283440 -0.282228 -0.281011 -0.275996 -0.271005 -0.252207 -0.250964 -0.231057 -0.216272 -0.197746 -0.196418 -0.185945 -0.179741 -0.068657 -0.060390 -0.044525 -0.032532 -0.020349 -0.015804 0.034449 0.039242 0.062128 0.065022 0.082118 0.084223 0.091469 0.100018 0.107776 0.112676 0.115820 0.121894 0.123017 0.124269 0.135974 0.139270 0.147765 0.151122 0.155067 0.156668 0.162985 0.167865 0.173062 0.179913 0.181716 0.185056 0.189246 0.193209 0.199747 0.202146 0.206313 0.210668 0.218687 0.221888 0.236724 0.239731 0.244683 0.246943 0.255840 0.274093 0.276158 0.279549 0.286403 0.294208 0.298101 0.300305 0.311107 0.312652 0.327481 0.329859 0.332300 0.333872 0.346850 0.354802 0.358918 0.361655 0.366979 0.369841 0.371151 0.374834 0.380045 0.384170 0.387046 0.395656 0.400970 0.404905 0.407018 0.414570 0.416862 0.429803 0.431159 0.438589 0.441477 0.446549 0.447415 0.455424 0.456702 0.467958 0.471943 0.479044 0.483094 0.488090 0.492615 0.507757 0.511864 0.518000 0.524373 0.538741 0.544322 0.556121 0.560542 0.566244 0.570786 0.587161 0.590876 0.609642 0.619695 0.623033 0.630020 0.638559 0.646511 0.648880 0.660895 0.666316 0.674100 0.697209 0.704085 0.711451 0.720110 0.724245 0.734991 0.744927 0.765391 0.769710 0.773746 0.781911 0.787788 0.799336 0.814427 0.821699 0.860869 0.868000 0.870228 0.879675 0.901062 0.908994 0.913462 0.918851 0.930249 0.957894 0.962303 0.967153 0.973489 0.977637 0.989729 0.994912 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0.94240 0.06649 0.02455 0.22456 1.17445 0.81382 0.76978 0.38200 0.89088 0.80842 0.82864 0.01245 0.06087 0.12174 1.17445 0.81382 0.76971 0.38315 0.90603 0.79266 0.82906 0.01622 0.06390 0.11490 1.17440 0.81402 0.75072 0.57047 0.92757 0.87554 0.80577 0.20016 0.11976 0.20424 1.17440 0.81402 0.75106 0.57160 0.92612 0.87280 0.80935 0.20262 0.12683 0.19690 1.17432 0.81411 0.74321 0.53338 0.89508 0.89850 0.84164 0.03899 0.19235 0.25286 1.17432 0.81411 0.74316 0.53362 0.89305 0.89600 0.84598 0.04852 0.18557 0.24991 1.17471 0.81382 0.81564 0.23351 0.90823 0.69848 0.79961 0.04721 0.16320 0.06061 1.17474 0.81383 0.81453 0.25874 0.91626 0.68837 0.79774 0.04578 0.18403 0.05703 0.50965 0.26284 0.51338 0.27369 0.50974 0.26315 0.51115 0.24684 0.51555 0.21988 0.51573 0.21463 0.51352 0.22270 0.51349 0.21521 0.51647 0.25319 0.51617 0.24840 0.51358 0.27369 0.51355 0.27347 0.50067 0.21892 0.49671 0.21538 0.49818 0.21724 0.50052 0.21655 0.48601 0.16320 0.48597 0.16318 0.41868 0.18461 0.41846 0.18668 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 O O O O O 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 -0.416350 -0.417260 -0.374859 -0.381241 -0.371159 -0.369977 -0.571137 -0.550024 0.216175 0.218050 0.538110 0.525206 -0.607731 -0.600654 -0.535502 -0.536775 -0.203613 -0.210588 0.136938 0.136093 -0.442644 -0.445713 -0.384420 -0.384250 0.284971 0.248951 0.227515 0.212925 0.227109 0.242018 0.264570 0.269642 0.263782 0.271303 0.230345 0.235429 0.212730 0.212983 0.280417 0.287908 0.284578 0.282925 0.350796 0.350851 0.396713 0.394866 0.00000 -5.27888823e-01 7.55746499e-01 2.41920500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3418 1.9209 0.6149 2.4225 -126.4086 -135.0585 -151.9120 -1.6324 6.2503 -2.4592 11.3844 2.7345 -14.1190 -1.6324 6.2503 -2.4592 -121.8003 62.0120 10.6728 33.5325 -6.9101 20.1118 5.4661 23.4696 6.4790 59.2017 -5687.4275 -4356.5143 -780.9791 310.0281 -73.2412 -190.1477 -100.1023 -174.4340 -29.8149 -1680.1691 -1117.5220 -817.7292 -45.7217 91.2586 16.7805 0 -1257.2425878 7.703E-9 6.746E-5 8.464047,2.0330618,-10.4971089,-1.213624,4.6469682,-1.8283214 C01 [X(C18H20N2O6)] -0.5278888 0.7557465 0.2419205 @ -0.000004907 0.000037982 0.000009232 0.000014605 0.000010143 -0.000014322 0.000261756 -0.000051496 -0.000002540 -0.000303619 0.000014064 -0.000137485 0.000142174 -0.000024773 0.000029566 -0.000130880 -0.000020806 -0.000167624 -0.000030479 -0.000024418 0.000027484 -0.000001569 0.000015617 -0.000013185 -0.000136615 -0.000053923 -0.000016679 0.000122899 0.000045917 0.000010259 -0.000073900 0.000047121 -0.000052301 0.000048697 0.000075657 0.000039623 0.000056995 -0.000147487 -0.000083748 0.000023388 -0.000086041 -0.000021906 0.000061744 -0.000025595 0.000029869 -0.000063434 0.000005466 -0.000059340 0.000076877 0.000178004 0.000015266 -0.000026043 0.000054915 -0.000034816 0.000028833 -0.000027636 -0.000011351 -0.000009091 -0.000020262 0.000027282 0.000019438 -0.000018397 0.000032657 -0.000035408 -0.000065486 -0.000006114 0.000018293 0.000041683 0.000012149 -0.000026458 0.000055093 0.000012963 -0.000083686 0.000050498 0.000059602 0.000072904 -0.000057360 0.000296672 -0.000007272 0.000005530 0.000032115 0.000012507 0.000006375 0.000027360 -0.000028948 0.000032885 0.000035707 -0.000002836 0.000006476 -0.000015351 -0.000005281 0.000014944 -0.000011803 0.000009956 -0.000029813 0.000010469 -0.000021287 -0.000030973 0.000008925 0.000017065 -0.000006105 0.000003252 0.000006940 -0.000001162 -0.000007520 0.000003133 0.000006843 0.000001206 -0.000004227 -0.000010581 0.000000912 0.000004863 -0.000017854 -0.000003675 0.000019259 -0.000026009 -0.000009827 -0.000031338 0.000023730 0.000003638 -0.000020707 -0.000016491 0.000019292 0.000001019 0.000003317 -0.000002938 0.000004218 -0.000017172 -0.000013544 -0.000008327 -0.000010241 0.000007565 -0.000176087 0.000043253 -0.000051276 0.000204837 0.000014567 -0.000015720 340.2023999999997 AuxInfo=1/0/N:21,22,23,24,15,16,13,14,11,12,9,10,17,18,19,20,25,26,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46OOOOO1O1NNC3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s11;s12;s9s11;s10s12;s7s13;s8s14;s1s9;s2s10;s11;s12;s19s21;s20s22;s3s5s17;s4s6s18;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;s23;s24;s7;s7;s8;s8;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000107904 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H20N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2023999999997 0 1 AuxInfo=1/0/N:21,22,23,24,15,16,13,14,11,12,9,10,17,18,19,20,25,26,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46OOOOO1O1NNC3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s11;s12;s9s11;s10s12;s7s13;s8s14;s1s9;s2s10;s11;s12;s19s21;s20s22;s3s5s17;s4s6s18;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;s23;s24;s7;s7;s8;s8;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29657.inp" -scrdir="/scratch/" chk=000107904-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000107904 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000379 0.000079 0.018122 0.006336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.680757e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2419.0250544547 300 704 300 95 95 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 46 46 46 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 0 340.2023999999997 AuxInfo=1/0/N:21,22,23,24,15,16,13,14,11,12,9,10,17,18,19,20,25,26,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46OOOOO1O1NNC3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s11;s12;s9s11;s10s12;s7s13;s8s14;s1s9;s2s10;s11;s12;s19s21;s20s22;s3s5s17;s4s6s18;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;s23;s24;s7;s7;s8;s8;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087118 0.000000 6.237695 7.040047 0.000000 7.100543 6.334590 3.583242 0.000000 6.910191 6.756351 2.313460 2.540149 0.000000 6.664959 6.853670 2.537074 2.315223 3.265452 0.000000 8.009253 8.533353 3.395856 5.439023 2.918514 5.574232 0.000000 8.499779 7.967646 5.556933 3.439720 5.660297 3.038056 8.303977 0.000000 2.413447 2.895804 4.369018 4.895281 4.582474 4.863564 6.018688 6.931755 0.000000 2.893554 2.413790 4.835397 4.448268 4.938285 4.516322 6.938514 5.991281 1.492474 0.000000 4.255572 4.991570 3.638953 5.217944 3.639845 5.294597 3.924912 7.950880 2.489667 3.825457 0.000000 4.989306 4.256190 5.191664 3.710815 5.350779 3.595356 7.914435 3.862284 3.823978 2.489356 5.758476 0.000000 5.776233 6.263564 3.508869 5.202994 3.046835 5.491296 2.559594 8.224877 3.873420 5.040015 1.522143 6.654451 0.000000 6.265125 5.777842 5.205722 3.551731 5.530791 3.029878 8.171675 2.479990 5.043048 3.876702 6.660201 1.522973 7.356647 0.000000 3.697752 3.930043 3.523217 4.272776 3.384116 4.488251 4.674380 6.862360 1.414533 2.496863 1.417409 4.399962 2.552425 5.397612 0.000000 3.926361 3.698429 4.228035 3.591834 4.548430 3.318282 6.842541 4.646028 2.495594 1.414680 4.401239 1.416953 5.394205 2.556771 3.079487 0.000000 6.564980 7.266984 2.434873 4.830283 2.442655 4.742359 1.470936 7.623212 4.627316 5.605611 2.620505 6.744417 1.578115 7.131491 3.345766 5.570520 0.000000 7.235001 6.539109 4.840674 2.441585 4.752938 2.460872 7.531479 1.475192 5.574537 4.598409 6.718393 2.594472 7.102659 1.560176 5.541408 3.317312 6.716431 0.000000 1.404009 3.249401 5.178366 6.260167 5.714055 5.962504 6.650890 8.124028 1.420553 2.567856 2.853017 4.900101 4.374615 6.122264 2.428421 3.608624 5.225426 6.822516 0.000000 3.246829 1.404273 6.206552 5.274628 6.048585 5.658494 8.136500 6.604425 2.568548 1.420205 4.901904 2.853452 6.119665 4.375987 3.611126 2.428659 6.854336 5.199681 3.330048 0.000000 3.751206 5.176979 4.587500 6.508179 4.997150 6.312637 4.867161 8.995305 2.846305 4.334720 1.416380 6.499827 2.569732 7.490483 2.423699 5.094004 3.598619 7.769614 2.453561 5.312760 0.000000 5.174178 3.751765 6.480206 4.678055 6.383980 4.961088 8.970215 4.786598 4.333892 2.845596 6.500694 1.416131 7.485828 2.566477 5.094363 2.422954 7.798145 3.578655 5.311423 2.453900 7.162696 0.000000 2.469266 4.436443 5.276168 6.952507 5.884051 6.607670 6.164428 9.077529 2.459805 3.851766 2.459357 6.146276 3.865694 7.265406 2.795912 4.780758 4.806975 7.819768 1.415587 4.672410 1.412285 6.662788 0.000000 4.432969 2.469764 6.912401 5.377941 6.692751 5.840448 9.074639 6.095858 3.851915 2.459074 6.148315 2.459338 7.262717 3.864027 4.783095 2.795439 7.851331 4.785484 4.671667 1.415730 6.663923 1.412407 6.043031 0.000000 6.449212 6.874558 1.339733 3.408139 1.284634 3.277516 2.407620 6.105513 4.317087 4.924411 3.090327 5.575411 2.545855 5.778634 3.139759 4.568772 1.528213 5.244154 5.224942 6.200047 4.280255 6.719112 5.211613 6.990882 0.000000 6.834840 6.435924 3.404528 1.345294 3.281345 1.285566 6.005084 2.486293 4.890108 4.292133 5.543037 3.076706 5.745950 2.541689 4.536892 3.112056 5.232081 1.537106 6.160336 5.211624 6.680517 4.278834 6.948618 5.208214 3.735687 0.000000 6.255448 6.196040 3.954713 4.852059 2.773772 5.607338 2.753491 8.105548 4.154131 5.134794 2.174267 6.636516 1.107513 7.350541 2.773460 5.498222 2.170513 6.949124 4.876455 6.070927 3.374276 7.367135 4.563038 7.129109 2.769197 5.628845 0.000000 6.276810 6.947624 4.381042 6.288021 4.034989 6.527508 2.756758 9.311123 4.650496 5.938183 2.170668 7.696475 1.106763 8.432520 3.449011 6.399675 2.165820 8.204884 4.887612 6.964034 2.681392 8.491424 4.084991 8.178407 3.471946 6.836987 1.785090 0.000000 6.197872 6.257085 4.868382 3.993361 5.652079 2.757553 8.071405 2.697831 5.145830 4.161457 6.657010 2.172470 7.369194 1.108081 5.514518 2.782415 6.996370 2.165768 6.078783 4.876910 7.383630 3.363762 7.139260 4.555585 5.672636 2.766543 7.517033 8.410424 0.000000 6.962941 6.282499 6.290136 4.408130 6.556292 4.021536 9.247576 2.622735 5.945670 4.658471 7.701531 2.176884 8.427627 1.104228 6.402156 3.457698 8.228410 2.142809 6.975636 4.893468 8.499747 2.681998 8.189014 4.087051 6.863167 3.463769 8.383612 9.505114 1.784909 0.000000 4.563209 4.213001 3.309306 3.292994 2.608946 3.933719 4.479692 6.144507 2.152882 2.655471 2.176007 4.050250 2.751616 4.922914 1.096013 2.920364 3.320628 4.814372 3.412096 3.695533 3.420570 4.781377 3.891148 4.644243 2.753591 3.764817 2.615589 3.792187 5.178277 5.925682 0.000000 4.204615 4.562031 3.246678 3.354450 3.978735 2.530953 6.119240 4.478527 2.651688 2.151310 4.051364 2.175938 4.921321 2.759764 2.919572 1.095186 4.843632 3.296992 3.688766 3.410626 4.778790 3.419589 4.637772 3.889621 3.791289 2.716911 5.162751 5.929280 2.633817 3.803757 2.796298 0.000000 6.440027 7.604219 2.448549 5.502731 3.307858 4.959080 2.105162 7.962954 4.802750 5.863127 2.864507 7.035781 2.206085 7.387637 3.714115 5.803807 1.102886 7.123607 5.165083 7.184910 3.467978 8.153637 4.606626 8.222435 2.133303 5.668625 3.086554 2.519301 7.095285 8.491219 3.931252 4.971571 0.000000 7.556749 6.396538 5.495253 2.452150 4.955948 3.320902 7.847562 2.108286 5.810307 4.755317 6.982899 2.831769 7.329403 2.191971 5.748934 3.671328 7.097246 1.102822 7.133616 5.123592 8.100600 3.443905 8.169662 4.576100 5.662350 2.141028 7.017894 8.434747 3.082725 2.501300 4.915066 3.893559 7.638549 0.000000 4.636123 6.180100 5.119984 7.342205 5.564915 7.107139 4.830315 9.900770 3.943062 5.431272 2.180949 7.566110 2.788677 8.503132 3.425120 6.155805 3.757611 8.722441 3.441808 6.393215 1.096848 8.256857 2.171612 7.753856 4.757845 7.553098 3.682245 2.456186 8.347646 9.530669 4.338049 5.769016 3.489874 9.074117 0.000000 6.178136 4.636972 7.321890 5.204491 7.173653 5.539400 9.866041 4.728691 5.430129 3.942109 7.566144 2.179795 8.497053 2.781365 6.155244 3.423728 8.748806 3.742598 6.392084 3.442277 8.256427 1.096597 7.752722 2.172163 7.590494 4.762804 8.328727 9.521154 3.664936 2.449993 5.770086 4.336582 9.125746 3.479034 9.349806 0.000000 2.721056 5.062242 6.178978 8.027252 6.928281 7.562248 6.972538 10.028269 3.452788 4.743264 3.451065 7.021466 4.746207 8.146781 3.894277 5.691690 5.662268 8.797592 2.180494 5.437653 2.178299 7.478358 1.098365 6.794311 6.183543 7.965655 5.499915 4.778968 7.958631 9.033121 4.989438 5.558480 5.330524 9.179747 2.496462 8.551253 0.000000 5.059148 2.722043 7.988586 6.285265 7.652565 6.889337 10.030789 6.895260 4.744209 3.452318 7.024444 3.450700 8.145256 4.742857 5.695175 3.893758 8.830230 5.643312 5.437784 2.180864 7.480557 2.177983 6.795455 1.098323 8.010517 6.185207 7.951455 9.021392 5.488884 4.778158 5.566672 4.987834 9.232290 5.305518 8.553255 2.496828 7.474151 0.000000 8.462391 9.167474 4.195100 6.454858 3.928561 6.502533 1.021757 9.287187 6.630930 7.676784 4.349656 8.806937 2.957297 9.107330 5.314807 7.672995 2.118389 8.520953 7.095136 8.871545 5.062785 9.850732 6.420392 9.885719 3.330780 6.993805 3.279339 2.757159 8.964003 10.193022 5.266588 6.940484 2.401655 8.854994 4.799645 10.776912 7.112514 10.830731 0.000000 8.387978 8.544297 3.859436 5.170741 2.707551 5.714394 1.023851 8.224222 6.245707 7.057351 4.257113 7.948144 2.834323 8.207761 4.848607 6.969294 2.109036 7.434853 7.019905 8.158025 5.353023 8.928523 6.641475 9.029252 2.676303 5.939304 2.607407 3.118624 8.235123 9.250576 4.463876 6.348451 2.993773 7.618098 5.400268 9.779989 7.514770 9.939222 1.716571 0.000000 8.508602 8.346283 5.305060 3.893306 5.803357 2.830251 8.243595 1.026486 7.054413 6.218435 7.996445 4.189407 8.277737 2.746880 6.997646 4.818024 7.544227 2.102764 8.147814 6.971916 8.963365 5.267624 9.037327 6.568956 6.049755 2.739285 8.285772 9.334702 2.530138 2.983960 6.382602 4.462034 7.751882 2.990991 9.826347 5.293251 9.940673 7.432847 9.188214 8.277955 0.000000 9.296495 8.617107 5.884335 3.488118 5.714144 3.491517 8.340898 1.025155 7.569623 6.691269 8.381427 4.672150 8.489823 3.401025 7.347779 5.401170 7.826082 2.115820 8.823397 7.293916 9.517010 5.528681 9.718391 6.793744 6.298783 2.842164 8.277227 9.567014 3.693603 3.523300 6.530438 5.215650 8.250107 2.391798 10.386263 5.435973 10.706673 7.556232 9.335512 8.166343 1.704018 0.000000 0.989430 3.839611 6.871165 8.014215 7.652781 7.490385 8.476461 9.414566 3.250918 3.877539 4.713791 5.948703 6.219886 7.188481 4.407163 4.884417 7.045107 8.179146 1.981121 4.179230 3.925371 6.120787 2.522367 5.344698 7.093837 7.741723 6.787192 6.573612 7.053538 7.875021 5.359311 5.083381 6.816475 8.531732 4.635937 7.099938 2.348236 5.890289 8.830854 8.920706 9.374151 10.222599 0.000000 3.839673 0.989443 7.957608 6.973751 7.585115 7.600803 9.447424 8.424317 3.879713 3.251061 5.951230 4.714344 7.187172 6.220222 4.888318 4.407637 8.211375 7.020961 4.181861 1.981331 6.123898 3.925954 5.348468 2.522896 7.783704 7.085471 7.052468 7.858693 6.785267 6.577724 5.092273 5.358030 8.579204 6.777255 7.102153 4.637062 5.893781 2.349384 10.092442 9.409278 8.867340 9.065849 4.503249 0.000000 6.384964 6.946810 1.068800 2.889325 2.483701 1.476113 4.261234 4.495056 4.504658 4.630383 4.304117 4.488040 4.324049 4.289145 3.845588 3.751490 3.387074 3.845508 5.466272 5.945249 5.303538 5.832626 5.816381 6.449949 2.021785 2.448090 4.606511 5.286037 3.954666 5.348090 3.450019 2.774810 3.511599 4.573545 5.963741 6.581498 6.752437 7.529921 5.134185 4.562077 4.240728 4.849946 7.110692 7.805969 0.000000 7.008401 6.484921 2.890083 1.068508 1.479754 2.484334 4.375797 4.327509 4.697396 4.586568 4.524495 4.369529 4.296031 4.364193 3.809612 3.913329 3.834027 3.395211 6.002973 5.562802 5.866702 5.387002 6.494402 5.914228 2.451443 2.026220 3.952815 5.354512 4.646522 5.312390 2.841748 3.497178 4.574451 3.512154 6.606538 6.040991 7.571325 6.855385 5.392609 4.108778 4.623329 4.356587 7.863156 7.215213 2.458877 0.000000 C18H20N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:21,22,23,24,15,16,13,14,11,12,9,10,17,18,19,20,25,26,7,8,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,24.1,26.1/rA:46OOOOO1O1NNC3C3C3C3CCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s11;s12;s9s11;s10s12;s7s13;s8s14;s1s9;s2s10;s11;s12;s19s21;s20s22;s3s5s17;s4s6s18;s13;s13;s14;s14;s15;s16;s17;s18;s21;s22;s23;s24;s7;s7;s8;s8;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2207024 0.1973895 0.1163473 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= 19306 NPrTT= 99396 LenC2= 16668 LenP2D= 51782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.28D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 293 293 293 293 293 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1256.74183384100 -1256.79974039881 -0.057906557804 -1257.16467491481 -0.364934516001 -1257.16561736565 -0.000942450842 -1257.22549243823 -0.059875072583 -1257.24182878174 -0.016336343504 -1257.24230311361 -0.000474331877 -1257.24235571512 -0.000052601504 -1257.24235979538 -0.000004080260 -1257.24256780188 -0.000208006501 -1257.24257589026 -0.000008088387 -1257.24257269615 0.000003194110 -1257.24257638771 -0.000003691551 -1257.24257649343 -0.000000105721 -1257.24257649606 -0.000000002630 -1257.24257649628 -0.000000000221 -1257.24257649634 -0.000000000066 -1257.24257650 17 1.251375936035e+03 -7.778169901932e+03 2.850526334946e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 750000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 5.27D+02 6.66D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 1.61D+02 3.65D+00. 138 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 4.77D-01 6.43D-02. 138 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 4.24D-04 1.28D-03. 104 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 6.48D-08 1.98D-05. 13 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 9.99D-12 2.56D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 3.86D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 672 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.129 1.082 247.223 7.055 2.125 159.671 514.908 3.225 429.175 25.694 5.980 340.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8474S Tue Aug 1 02:50:16 2017 -18.79757 -18.79743 -18.78696 -18.78659 -18.77814 -18.77753 -13.98906 -13.98435 -10.04668 -10.04328 -9.96437 -9.96386 -9.95153 -9.95100 -9.91172 -9.91105 -9.90799 -9.90704 -9.90693 -9.90628 -9.90613 -9.90489 -9.90431 -9.90233 -9.89871 -9.89747 -1.02707 -1.01125 -0.96712 -0.96410 -0.94400 -0.92511 -0.82100 -0.81778 -0.78561 -0.77041 -0.71782 -0.70317 -0.69563 -0.66071 -0.65738 -0.64984 -0.61601 -0.60052 -0.56995 -0.56038 -0.55464 -0.53900 -0.53292 -0.51175 -0.49199 -0.49089 -0.48279 -0.47492 -0.45544 -0.44304 -0.43618 -0.43238 -0.42405 -0.42323 -0.41993 -0.41543 -0.40319 -0.39797 -0.39090 -0.38474 -0.38313 -0.37381 -0.36969 -0.36144 -0.35364 -0.35162 -0.34816 -0.33968 -0.33213 -0.32953 -0.32459 -0.31905 -0.30845 -0.30521 -0.30218 -0.29836 -0.28344 -0.28223 -0.28101 -0.27600 -0.27101 -0.25221 -0.25097 -0.23106 -0.21627 -0.19774 -0.19642 -0.18594 -0.17974 -0.06866 -0.06039 -0.04452 -0.03253 -0.02035 -0.01580 0.03445 0.03924 0.06213 0.06502 0.08211 0.08422 0.09147 0.10002 0.10777 0.11268 0.11582 0.12190 0.12302 0.12427 0.13598 0.13927 0.14776 0.15112 0.15507 0.15667 0.16299 0.16786 0.17307 0.17991 0.18172 0.18505 0.18924 0.19321 0.19974 0.20215 0.20631 0.21067 0.21868 0.22189 0.23672 0.23973 0.24468 0.24694 0.25584 0.27407 0.27614 0.27955 0.28641 0.29420 0.29810 0.30030 0.31111 0.31264 0.32749 0.32986 0.33230 0.33386 0.34685 0.35479 0.35891 0.36166 0.36698 0.36985 0.37117 0.37484 0.38004 0.38417 0.38705 0.39565 0.40096 0.40490 0.40701 0.41457 0.41687 0.42981 0.43116 0.43860 0.44147 0.44654 0.44741 0.45541 0.45669 0.46795 0.47195 0.47904 0.48310 0.48810 0.49262 0.50776 0.51185 0.51800 0.52437 0.53874 0.54433 0.55614 0.56052 0.56626 0.57080 0.58716 0.59087 0.60963 0.61970 0.62304 0.63001 0.63856 0.64652 0.64890 0.66088 0.66632 0.67411 0.69721 0.70409 0.71145 0.72012 0.72425 0.73499 0.74494 0.76539 0.76971 0.77375 0.78192 0.78779 0.79934 0.81442 0.82170 0.86087 0.86800 0.87022 0.87967 0.90107 0.90899 0.91346 0.91885 0.93024 0.95789 0.96230 0.96715 0.97348 0.97764 0.98973 0.99488 1.00084 1.01135 1.03046 1.03441 1.05256 1.07267 1.09333 1.09855 1.10665 1.11921 1.12873 1.15276 1.15937 1.16640 1.17292 1.18224 1.18632 1.19501 1.21263 1.26260 1.26621 1.28272 1.29170 1.31886 1.35729 1.37350 1.40293 1.45004 1.50200 1.52331 1.55185 1.66183 1.70724 1.74252 1.75828 1.78380 1.82973 22.28467 22.38630 22.42137 22.45958 22.54447 22.57534 22.57903 22.60642 22.61929 22.63822 22.66623 22.66877 22.69520 22.70699 22.72737 22.73264 22.80794 22.82128 31.46605 31.47019 41.51204 41.52995 41.53607 41.54516 41.55021 41.56616 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 O O O O O 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 -0.416355 -0.417259 -0.374811 -0.381223 -0.371134 -0.369958 -0.571122 -0.549988 0.216263 0.218067 0.538227 0.525053 -0.607774 -0.600527 -0.535548 -0.536666 -0.203615 -0.210779 0.136830 0.136080 -0.442648 -0.445710 -0.384403 -0.384254 0.284850 0.248951 0.227511 0.212918 0.227087 0.242014 0.264603 0.269626 0.263784 0.271366 0.230330 0.235428 0.212727 0.212983 0.280418 0.287911 0.284572 0.282924 0.350805 0.350853 0.396725 0.394871 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N C C C C C C C C C C C C C C C C C C -0.065550 -0.066406 0.021914 0.013648 -0.371134 -0.369958 -0.002793 0.017508 0.216263 0.218067 0.538227 0.525053 -0.167346 -0.131425 -0.270946 -0.267040 0.060168 0.060588 0.136830 0.136080 -0.212318 -0.210283 -0.171676 -0.171270 0.284850 0.248951 0.00000 5.41014126e-01 7.40635947e-01 -2.58817838e-01 2.96128863e+02 1.08249106e+00 2.47223251e+02 7.05471171e+00 2.12491219e+00 1.59671049e+02 -7.1831 -0.9748 -0.0013 -0.0011 -0.0009 1.8742 33.7250 49.9724 61.8524 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6939 49.9381 61.8472 72.3018 74.0521 89.5976 103.5250 111.3941 126.1933 130.0638 150.0644 154.8702 161.7872 194.5359 201.2161 227.3547 244.8296 251.1995 259.1986 278.6871 281.3420 304.3849 322.1966 326.4491 335.2062 342.0585 353.2771 360.7153 371.7704 383.8734 428.7033 446.2918 472.2525 486.6867 500.9986 507.2773 524.0212 545.3325 560.3126 587.4517 618.5719 630.0470 639.4413 641.3659 648.4517 704.1533 725.9374 730.9355 741.2916 749.3866 779.4776 780.7081 797.0109 801.7223 809.3680 816.3713 838.0763 906.4977 910.8872 929.4274 933.0740 936.7698 949.8245 968.1468 991.8609 995.2745 1038.8978 1079.7892 1087.3919 1092.4888 1109.5356 1129.0913 1134.8635 1149.6798 1160.0083 1162.2512 1169.8480 1182.1638 1188.7294 1200.5726 1215.3145 1234.6199 1242.5385 1249.7403 1253.6448 1281.5816 1294.0312 1302.8567 1308.3167 1310.6240 1315.0425 1326.0958 1349.0996 1373.1607 1384.5662 1385.1672 1401.6416 1406.0480 1416.0148 1456.4866 1461.8776 1473.0223 1495.9678 1507.6460 1567.2123 1600.5250 1601.0755 1605.0173 1613.3496 1616.9710 1630.8727 1638.0440 2231.7520 2443.5697 2985.8475 2991.2681 3044.1644 3058.1622 3068.6830 3073.4525 3105.8259 3107.3278 3132.1206 3135.7777 3137.1428 3144.5546 3447.5532 3479.0626 3576.0760 3576.2283 3577.5342 3617.2398 5.0627 6.4799 4.5825 5.5010 6.0437 5.6676 5.1697 6.0901 8.0777 5.3213 5.8547 5.3174 6.7358 5.4918 6.0839 1.3772 2.3124 3.5535 3.7356 2.7560 3.6498 2.1616 1.6955 2.0275 2.2981 1.1433 2.9784 4.7769 5.2296 4.1314 3.3878 4.2981 3.9543 4.0366 2.9150 4.1691 2.2584 3.6119 3.1508 3.7349 2.5689 2.1463 4.0091 6.1695 3.1960 5.7475 5.9034 5.5984 4.0136 4.9482 3.2548 4.5269 2.2549 2.1044 2.2266 3.2209 4.7294 1.7836 1.4836 1.8281 1.4075 1.4350 1.8180 2.0468 2.8774 4.4631 2.9855 2.0469 2.1311 2.4460 1.6904 1.4434 1.3226 1.1152 1.2682 1.2267 1.3076 1.2430 1.5592 1.4347 2.0941 2.2469 2.8765 2.3155 2.2190 1.7673 1.3712 1.3912 1.7796 1.4293 1.4375 1.7018 1.4488 1.7332 6.0730 6.0095 2.2980 2.8592 3.5725 1.1031 1.1002 1.5107 2.9119 3.3608 5.5913 3.4277 2.1118 5.7142 6.6720 6.6496 1.2260 1.0930 1.1398 1.0731 1.0592 1.0626 1.0999 1.0906 1.0904 1.0955 1.0873 1.0875 1.0944 1.0954 1.0931 1.0917 1.0447 1.0443 1.0660 1.0660 1.0980 1.0994 0.0034 0.0095 0.0103 0.0169 0.0195 0.0268 0.0326 0.0445 0.0758 0.0530 0.0777 0.0751 0.1039 0.1225 0.1451 0.0419 0.0817 0.1321 0.1479 0.1261 0.1702 0.1180 0.1037 0.1273 0.1521 0.0788 0.2190 0.3662 0.4259 0.3587 0.3668 0.5044 0.5196 0.5633 0.4311 0.6321 0.3654 0.6329 0.5828 0.7594 0.5791 0.5020 0.9658 1.4953 0.7918 1.6791 1.8329 1.7623 1.2995 1.6372 1.1652 1.6257 0.8439 0.7969 0.8594 1.2647 1.9572 0.8636 0.7253 0.9304 0.7220 0.7419 0.9663 1.1303 1.6678 2.6048 1.8985 1.4061 1.4846 1.7200 1.2261 1.0842 1.0036 0.8684 1.0054 0.9763 1.0544 1.0234 1.2981 1.2184 1.8224 2.0179 2.6166 2.1307 2.0548 1.7102 1.3528 1.3914 1.7948 1.4465 1.4646 1.7632 1.5536 1.9255 6.8593 6.7934 2.6600 3.3304 4.2205 1.3787 1.3853 1.9313 3.8395 4.5008 8.0913 5.1734 3.1896 8.6729 10.2321 10.2436 1.9212 1.7279 3.3449 3.7751 5.5636 5.6019 6.0051 6.0093 6.0499 6.0970 6.1794 6.1869 6.3253 6.3462 6.3382 6.3604 7.3155 7.4474 8.0319 8.0326 8.2801 8.4757 0.0841 0.9996 5.4798 1.5252 1.0934 2.1656 1.6823 1.7827 6.9776 2.1234 3.1251 2.2072 0.1634 2.6233 4.2648 86.5951 21.6945 6.3731 2.7205 39.8140 15.0047 16.9363 62.8372 71.9289 39.2030 43.2567 4.6251 11.5850 5.1053 61.1890 1.1570 7.8782 2.4534 10.8909 2.1986 62.3314 116.7447 99.5151 122.1216 33.9022 76.5237 105.6984 10.3388 6.2100 99.9379 1.4349 23.4718 1.8481 1.8885 13.8267 3.7615 24.4128 6.8509 42.1427 14.5012 17.6759 2.7270 0.0356 7.1490 3.0425 1.6918 2.6381 19.3261 13.5515 17.4660 23.5718 8.7906 133.1208 32.1113 65.0854 46.3370 13.8307 30.4401 80.8806 42.1309 52.7633 274.9593 53.0605 6.0522 69.5982 19.5552 69.0614 17.4027 64.5769 77.5448 108.1412 22.5735 47.6757 3.4074 3.2870 11.8107 22.1033 8.3469 12.1137 4.3562 15.6959 19.1724 19.3924 34.8315 14.6024 15.2203 103.9738 55.8417 85.8020 460.2092 1.9218 10.4014 9.5025 8.0265 2.2506 45.6361 42.0860 10.7752 3601.3695 38.4146 21.7513 8.2533 5.3323 15.9022 15.3455 16.9927 18.2547 31.3786 20.7435 4.3942 0.7625 3.2811 7.5970 32.6812 31.8158 3.9597 7.5280 8 8 8 8 8 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 0.06 0.07 -0.12 -0.06 0.07 0.12 -0.04 -0.04 0.04 0.03 -0.03 -0.04 0.03 -0.06 0.04 -0.03 -0.07 -0.04 0.03 -0.01 0.19 -0.03 -0.02 -0.19 0.00 0.01 -0.03 0.00 0.01 0.02 -0.01 -0.01 -0.05 0.01 -0.01 0.04 -0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 -0.03 0.01 0.02 -0.03 -0.01 -0.01 0.01 0.09 0.01 0.01 -0.09 0.03 0.05 -0.11 -0.03 0.05 0.11 0.02 0.04 -0.14 -0.02 0.04 0.14 0.04 0.07 -0.18 -0.04 0.07 0.18 -0.01 -0.03 0.05 0.00 -0.03 -0.05 -0.03 -0.10 0.02 -0.02 -0.05 -0.01 0.03 -0.10 -0.03 0.02 -0.04 0.00 -0.04 -0.06 0.07 0.04 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