Gaussian 09 GINC-KIMIK2076 CBGUSER 000002174 EM64L-G09RevD.01 10-Apr-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 330.25389999999976 0 1 AuxInfo=1/0/N:14,15,24,22,23,20,21,19,18,12,11,17,13,9,16,10,8,7,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,20.1,21.1,23.1/rA:43SO1OO1O1NNNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s5s7;s8s17;s18;s19;s19;s20;s21;s22s23;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s18;s3;s8;s8;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18845.inp" -scrdir="/scratch/" chk=000002174.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 000002174 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 9 10 13 16 36 16 17 9 11 13 12 17 34 18 37 38 12 25 11 14 15 16 26 13 27 28 29 30 31 32 33 18 19 35 20 21 22 39 23 40 24 41 24 42 43 1.8301 1.8627 1.2102 1.3555 0.9809 1.2221 1.2299 1.4659 1.4487 1.3649 1.4658 1.3969 1.0173 1.4657 1.0199 1.0197 1.535 1.0945 1.5439 1.5298 1.5348 1.4955 1.0984 1.5418 1.0958 1.0964 1.0953 1.0964 1.0966 1.0958 1.0957 1.5248 1.5146 1.0974 1.3836 1.3834 1.3949 1.086 1.3949 1.0856 1.3948 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 9 9 11 12 12 17 18 18 37 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 28 28 29 10 10 10 31 31 32 3 3 4 5 5 7 8 8 8 17 17 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 36 11 13 13 17 34 34 37 38 38 6 12 25 12 25 25 11 14 15 14 15 15 10 16 26 16 26 26 9 13 27 13 27 27 6 12 12 28 29 30 29 30 30 31 32 33 32 33 33 4 11 11 7 18 18 17 19 35 19 35 35 20 21 21 22 39 39 23 40 40 24 41 41 24 42 42 23 43 43 91.1799 111.9414 119.0392 95.4865 125.2043 122.9343 119.3531 117.7124 109.4629 109.4735 105.759 103.2451 116.7576 115.2852 87.592 112.2269 117.0215 103.6669 108.9713 107.9134 111.3799 114.5176 110.0352 107.4883 107.1514 107.1286 115.3151 111.648 107.7284 114.1705 113.7308 111.7544 85.8914 116.3951 112.608 132.7476 135.8191 91.0287 111.4889 111.1797 111.8258 107.0716 107.732 107.3032 111.4074 112.2441 111.2421 107.7786 106.6055 107.2855 124.2658 110.6836 125.0505 123.8296 123.1819 112.9818 107.7495 112.3978 106.8859 110.8867 109.3943 109.4086 119.1633 119.1749 121.6618 119.1721 121.4066 119.4212 119.161 122.6031 118.2257 119.9933 120.0044 120.0023 120.0049 120.0159 119.9787 120.0069 119.9959 119.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 10 10 10 9 9 9 36 36 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 34 34 34 12 12 34 34 37 37 37 38 38 38 1 1 1 6 6 6 25 25 25 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 26 26 7 7 9 9 27 27 5 5 5 7 7 7 8 8 17 17 35 35 18 18 21 21 18 18 20 20 19 19 39 39 19 19 40 40 20 20 41 41 21 21 42 42 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 10 10 10 16 16 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 12 25 11 14 15 4 11 1 12 25 1 12 25 10 16 26 10 16 26 2 12 2 12 9 13 27 9 13 27 5 18 5 18 17 19 35 17 19 35 7 13 27 7 13 27 7 13 27 6 16 26 6 16 26 6 16 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 4 3 4 3 4 2 6 2 6 2 6 8 19 35 8 19 35 20 21 20 21 20 21 22 39 22 39 23 40 23 40 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 43 -31.3927 -125.4262 91.3576 36.3734 155.0793 -85.4581 -0.0901 179.7908 19.0578 135.9962 -105.7067 -116.6468 0.2915 118.5887 7.9675 132.4685 -112.154 129.673 -105.826 9.5516 173.0851 -0.29 41.4364 -131.9388 74.2681 170.6706 -60.4593 -105.5706 -9.1681 119.702 -0.0055 -179.0857 179.8357 0.7555 175.4479 -62.0858 57.9614 59.9495 -177.5842 -57.537 -142.4241 103.3704 -9.8719 113.9479 -0.2575 -113.4999 0.1471 -114.0584 132.6993 -30.4702 -149.8811 86.7412 -147.5022 93.0869 -30.2908 86.8406 -32.5703 -155.948 60.9044 -179.6963 -59.7768 174.6637 -65.937 53.9824 -57.231 62.1683 -177.9122 -57.5495 63.4264 -176.3479 -172.4066 -51.4306 68.795 61.2366 -177.7874 -57.5617 176.158 -3.9622 -64.2454 115.6344 61.181 -118.9392 72.6231 -114.3593 -172.7413 0.2764 -55.8119 117.2058 34.3533 -89.0388 150.2034 -146.5596 90.0484 -30.7095 149.3451 -30.672 -89.9786 90.0044 30.7708 -149.2462 179.9918 -0.0211 0.0093 179.9963 -179.9833 -1.1662 -0.0008 178.8163 -0.0136 -179.979 179.999 0.0336 -0.0034 179.7263 -178.8724 0.8573 0.0097 -179.9181 179.975 0.0473 -0.0011 179.9267 -179.7308 0.1969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88131 LenC2= 14611 LenP2D= 44987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.63D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00307 0.00368 0.00452 0.00527 0.00561 0.00749 0.00773 0.00959 0.01141 0.01369 0.01605 0.01635 0.01795 0.02146 0.02157 0.02158 0.02160 0.02189 0.02195 0.02241 0.02278 0.02290 0.02326 0.03432 0.03545 0.03864 0.03971 0.04195 0.04352 0.04677 0.05341 0.05392 0.05505 0.05559 0.05644 0.05689 0.05859 0.06065 0.06350 0.06677 0.07074 0.07390 0.07826 0.08343 0.09088 0.11181 0.12345 0.14307 0.15346 0.15755 0.15869 0.15964 0.15979 0.15999 0.16000 0.16001 0.16003 0.16005 0.16020 0.16026 0.16049 0.16227 0.16394 0.16851 0.17505 0.18856 0.19178 0.20597 0.20865 0.21926 0.22022 0.22061 0.23448 0.24496 0.24678 0.24920 0.25075 0.25122 0.25942 0.26403 0.26773 0.27041 0.28953 0.29365 0.30580 0.31244 0.32322 0.33341 0.33878 0.33979 0.34060 0.34086 0.34105 0.34154 0.34175 0.34202 0.34296 0.34547 0.35261 0.35266 0.35293 0.35305 0.35327 0.36567 0.37860 0.38912 0.42388 0.43069 0.44378 0.44743 0.45038 0.46368 0.46439 0.46697 0.47132 0.48152 0.49422 0.51193 0.51618 0.88375 0.93876 0.98330 RFO step: Lambda=-1.68370686D-07. 1 2 3 0.00098407 0.00000111 0.00000000 0.00000328 0.00000313 0.00000313 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3.58767 3.68806 2.34804 2.65310 1.88158 2.35085 2.39403 2.80575 2.75998 2.67979 2.72793 2.61503 1.93550 2.76381 1.92954 1.93817 2.98304 2.07776 3.01796 2.90711 2.91740 2.89496 2.09041 2.97289 2.08558 2.08657 2.08901 2.08584 2.08315 2.08544 2.09254 2.94713 2.89885 2.11866 2.68000 2.67863 2.67427 2.07566 2.66726 2.06966 2.67114 2.07050 2.67665 2.07129 2.07067 1.55031 1.91077 2.09245 1.65538 2.27641 2.12544 2.09171 2.06602 2.00862 1.96942 2.00582 1.80630 2.05679 1.94163 1.54449 2.02956 2.03948 1.82251 1.89149 1.88739 1.93809 1.96553 1.95210 1.87866 1.95971 1.90826 1.94319 1.89975 1.87355 2.08135 2.05923 1.89216 1.49106 1.95663 1.95871 2.30408 2.38814 1.59033 1.93234 1.91421 1.94420 1.88779 1.89066 1.89328 1.91248 1.95680 1.93193 1.88830 1.88529 1.88711 2.14546 1.90922 2.22840 2.13984 2.11729 2.02502 1.85994 1.96622 1.98151 1.97216 1.81038 1.86962 2.10443 2.09813 2.08044 2.10380 2.09013 2.08908 2.09947 2.05924 2.12422 2.09373 2.09274 2.09669 2.10019 2.09182 2.09116 2.08862 2.09659 2.09792 -0.59803 -2.26514 1.59386 0.60338 2.67041 -1.49344 0.01311 3.14032 0.47797 2.54282 -1.65635 -2.01911 0.04573 2.12975 -0.01900 2.12570 -2.08003 2.21756 -1.92092 0.15654 3.06143 -0.04588 0.67347 -2.43384 2.05800 -2.45891 -0.20868 -1.07800 0.68827 2.93850 -0.05896 3.03410 3.07712 -0.11301 2.83112 -1.27981 0.84926 0.48202 2.65428 -1.49983 -2.41243 1.78236 -0.17511 2.04719 -0.04120 -1.99868 -0.02793 -2.11632 2.20939 -0.43805 -2.59286 1.62846 -2.47302 1.65535 -0.40651 1.60555 -0.54926 -2.61112 1.13756 -3.06371 -0.96749 3.12972 -1.07155 1.02466 -0.94144 1.14047 -3.04650 -1.01071 1.08621 -3.08818 -3.01541 -0.91848 1.19031 1.07071 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0.00170 0.00133 0.00120 0.00101 0.00038 -0.00005 0.00107 0.00063 0.00361 0.00372 0.00380 0.00261 0.00272 0.00280 -0.00013 -0.00006 -0.00016 -0.00021 -0.00014 -0.00024 -0.00064 -0.00056 -0.00067 0.00053 0.00054 0.00049 0.00057 0.00059 0.00054 0.00063 0.00064 0.00059 -0.00031 -0.00033 -0.00035 -0.00021 -0.00023 -0.00025 -0.00024 -0.00026 -0.00028 0.00010 0.00004 0.00010 -0.00014 -0.00020 -0.00014 0.00002 -0.00004 0.00002 -0.00034 -0.00026 -0.00033 -0.00025 -0.00030 -0.00022 0.00051 0.00041 0.00023 0.00014 0.00084 0.00075 -0.00215 -0.00203 -0.00225 -0.00172 -0.00161 -0.00183 -0.00016 -0.00025 -0.00017 -0.00026 -0.00013 -0.00023 0.00037 0.00052 0.00047 0.00061 -0.00042 -0.00041 -0.00051 -0.00050 -0.00010 -0.00018 -0.00024 -0.00032 0.00019 0.00015 0.00018 0.00014 -0.00023 -0.00006 -0.00015 0.00002 0.00018 0.00001 0.00023 0.00006 3.58831 3.68823 2.34798 2.65329 1.88161 2.35081 2.39401 2.80564 2.76000 2.68003 2.72803 2.61517 1.93547 2.76402 1.92956 1.93815 2.98255 2.07777 3.01800 2.90712 2.91730 2.89501 2.09038 2.97324 2.08555 2.08658 2.08904 2.08585 2.08314 2.08546 2.09256 2.94671 2.89868 2.11870 2.67993 2.67872 2.67431 2.07564 2.66728 2.06965 2.67113 2.07050 2.67671 2.07129 2.07068 1.55028 1.91076 2.09258 1.65534 2.27626 2.12532 2.09178 2.06608 2.00849 1.96963 2.00642 1.80629 2.05665 1.94125 1.54469 2.02978 2.03972 1.82270 1.89143 1.88736 1.93793 1.96560 1.95211 1.87872 1.95972 1.90819 1.94309 1.89978 1.87363 2.08110 2.05919 1.89193 1.49111 1.95717 1.95875 2.30410 2.38834 1.59010 1.93241 1.91414 1.94421 1.88778 1.89065 1.89329 1.91239 1.95681 1.93204 1.88829 1.88528 1.88710 2.14541 1.90916 2.22852 2.13996 2.11729 2.02487 1.85992 1.96604 1.98148 1.97235 1.81025 1.86979 2.10445 2.09812 2.08043 2.10382 2.09011 2.08907 2.09948 2.05948 2.12397 2.09374 2.09267 2.09675 2.10017 2.09188 2.09113 2.08861 2.09666 2.09786 -0.59776 -2.26506 1.59418 0.60289 2.66980 -1.49408 0.01296 3.14024 0.47808 2.54283 -1.65590 -2.01887 0.04589 2.13034 -0.01949 2.12513 -2.08054 2.21698 -1.92158 0.15593 3.06121 -0.04602 0.67324 -2.43399 2.06002 -2.45701 -0.20698 -1.07667 0.68948 2.93951 -0.05858 3.03405 3.07819 -0.11237 2.83473 -1.27608 0.85306 0.48463 2.65700 -1.49703 -2.41256 1.78230 -0.17528 2.04698 -0.04134 -1.99892 -0.02857 -2.11689 2.20872 -0.43752 -2.59232 1.62895 -2.47245 1.65594 -0.40598 1.60618 -0.54862 -2.61053 1.13726 -3.06404 -0.96784 3.12951 -1.07179 1.02441 -0.94167 1.14021 -3.04678 -1.01061 1.08626 -3.08807 -3.01554 -0.91868 1.19018 1.07073 -3.11559 -1.00674 2.78155 -0.37522 -1.39373 1.73269 0.68388 -2.47289 1.11337 -2.06554 -3.06100 0.04327 -1.10500 1.99927 -0.47114 -2.63963 1.62485 2.71873 0.55024 -1.46846 2.53263 -0.62967 -1.64134 1.47956 0.34154 -2.82076 3.10629 -0.05565 -0.01481 3.10644 -3.10712 0.05839 0.01405 -3.10362 0.00425 3.13737 -3.11700 0.01611 -0.00279 -3.14062 3.11397 -0.02386 0.00715 3.13818 -3.12595 0.00509 -0.00789 -3.13892 3.12994 -0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000016 0.006020 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.503819e-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 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 9 10 13 16 36 16 17 9 11 13 12 17 34 18 37 38 12 25 11 14 15 16 26 13 27 28 29 30 31 32 33 18 19 35 20 21 22 39 23 40 24 41 24 42 43 1.8985 1.9516 1.2425 1.404 0.9957 1.244 1.2669 1.4847 1.4605 1.4181 1.4436 1.3838 1.0242 1.4625 1.0211 1.0256 1.5786 1.0995 1.597 1.5384 1.5438 1.5319 1.1062 1.5732 1.1036 1.1042 1.1055 1.1038 1.1024 1.1036 1.1073 1.5596 1.534 1.1211 1.4182 1.4175 1.4152 1.0984 1.4115 1.0952 1.4135 1.0957 1.4164 1.0961 1.0957 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 16 9 9 11 12 12 17 18 18 37 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 28 28 29 10 10 10 31 31 32 3 3 4 5 5 7 8 8 8 17 17 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 36 11 13 13 17 34 34 37 38 38 6 12 25 12 25 25 11 14 15 14 15 15 10 16 26 16 26 26 9 13 27 13 27 27 6 12 12 28 29 30 29 30 30 31 32 33 32 33 33 4 11 11 7 18 18 17 19 35 19 35 35 20 21 21 22 39 39 23 40 40 24 41 41 24 42 42 23 43 43 88.8261 109.4793 119.8888 94.8461 130.4284 121.779 119.8462 118.374 115.0852 112.8396 114.9251 103.4936 117.8451 111.2469 88.4928 116.285 116.8536 104.4224 108.3741 108.1397 111.0446 112.6163 111.8468 107.6394 112.2831 109.3354 111.3368 108.8475 107.3466 119.2528 117.9854 108.4126 85.4314 112.1065 112.2257 132.0139 136.8305 91.119 110.7147 109.676 111.3942 108.1626 108.3269 108.4771 109.5768 112.1167 110.6913 108.1913 108.019 108.1235 122.9258 109.3901 127.6782 122.6035 121.3116 116.0251 106.5667 112.6561 113.5322 112.9965 103.7272 107.1214 120.5751 120.2138 119.2007 120.5387 119.7555 119.6955 120.2906 117.986 121.7087 119.9618 119.9049 120.1315 120.3322 119.8526 119.8148 119.6689 120.126 120.2022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 10 10 10 9 9 9 36 36 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 34 34 34 12 12 34 34 37 37 37 38 38 38 1 1 1 6 6 6 25 25 25 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 26 26 7 7 9 9 27 27 5 5 5 7 7 7 8 8 17 17 35 35 18 18 21 21 18 18 20 20 19 19 39 39 19 19 40 40 20 20 41 41 21 21 42 1 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 10 10 10 16 16 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 12 25 11 14 15 4 11 1 12 25 1 12 25 10 16 26 10 16 26 2 12 2 12 9 13 27 9 13 27 5 18 5 18 17 19 35 17 19 35 7 13 27 7 13 27 7 13 27 6 16 26 6 16 26 6 16 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 4 3 4 3 4 2 6 2 6 2 6 8 19 35 8 19 35 20 21 20 21 20 21 22 39 22 39 23 40 23 40 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 -34.2644 -129.7829 91.3214 34.5709 153.0031 -85.5677 0.7514 179.9272 27.3858 145.6928 -94.9019 -115.6867 2.6202 122.0255 -1.0887 121.7936 -119.1767 127.0568 -110.0609 8.9688 175.4073 -2.6288 38.587 -139.449 117.9147 -140.8851 -11.9565 -61.7651 39.4351 168.3637 -3.3783 173.8409 176.306 -6.4747 162.2113 -73.3275 48.6593 27.6179 152.0792 -85.9341 -138.2221 102.1217 -10.0333 117.2954 -2.3608 -114.5158 -1.6001 -121.2563 126.5887 -25.0983 -148.5599 93.304 -141.6937 94.8447 -23.2914 91.9913 -31.4703 -149.6064 65.1777 -175.5378 -55.4333 179.3199 -61.3956 58.7089 -53.9404 65.3441 -174.5514 -57.9095 62.2355 -176.9395 -172.7701 -52.6252 68.1999 61.3471 -178.508 -57.6829 159.3905 -21.4836 -79.8357 99.2902 39.2006 -141.6735 63.7623 -118.3706 -175.3956 2.4714 -63.3602 114.5069 -26.8712 -151.1228 93.2262 155.8707 31.6191 -84.0319 145.1178 -36.0629 -94.0318 84.7875 19.5762 -161.6045 177.956 -3.2181 -0.8752 177.9508 -178.001 3.369 0.8345 -177.7955 0.2493 179.7682 -178.5773 0.9415 -0.1709 -179.9528 178.407 -1.3749 0.4226 179.808 -179.0952 0.2903 -0.4626 -179.8476 179.3193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.25389999999976 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9.352829 9.645783 9.889248 10.166563 10.282809 5.043784 3.664459 5.595826 0.000000 3.761687 5.708586 2.646916 4.415365 7.862278 4.211706 7.126838 10.387028 4.763713 2.179578 2.846792 5.794065 5.209400 1.095286 2.784960 3.237686 7.988030 9.342982 9.541130 9.416354 10.128831 9.901981 10.581603 10.473672 5.323548 2.889295 5.975354 1.762605 0.000000 2.966554 4.972234 3.682491 4.988428 6.968896 3.833652 6.340655 9.524440 4.192652 2.188444 2.762765 4.898374 4.498648 1.096359 3.480723 3.814663 7.172013 8.616357 9.077375 9.135084 9.719804 9.843684 10.388411 10.446524 5.021067 2.407921 4.791052 1.770950 1.765212 0.000000 2.920950 6.384685 4.230555 4.658788 6.349726 4.106174 6.272575 8.882836 3.819407 2.187894 3.534555 5.308186 5.389670 2.782667 1.096636 4.006312 6.684759 7.932506 7.798018 7.828399 8.019691 8.079125 8.264397 8.293266 3.765516 4.354245 5.706434 2.570374 3.167880 3.785579 0.000000 2.987474 5.352003 3.673284 3.266274 5.679083 3.013844 5.172861 7.933427 2.922385 2.197652 2.816895 4.422420 4.350473 3.482321 1.095790 2.993241 5.720385 6.804012 6.527675 6.343066 6.897224 6.540530 7.079011 6.907658 2.607579 3.877929 5.117492 3.779768 3.785869 4.349581 1.771216 0.000000 3.751072 5.969521 2.726137 3.423061 7.217876 3.844514 6.572980 9.572342 4.180153 2.185090 2.931846 5.588525 5.184162 2.750481 1.095664 2.768106 7.274434 8.430452 8.234207 7.976586 8.656231 8.157822 8.823285 8.582554 4.188026 3.768437 6.149373 3.062915 2.574002 3.777787 1.757795 1.764857 0.000000 4.877720 3.130625 6.802711 5.157682 3.197095 3.420520 1.017255 3.816394 3.183945 5.640655 4.854093 2.155308 2.643778 6.940482 6.232157 5.485749 2.075472 2.516155 3.194298 3.138837 4.457754 4.399672 5.419864 5.396036 3.250947 5.172760 2.887240 7.592410 7.590991 6.903042 6.895244 5.619766 6.977315 0.000000 6.503394 5.245874 8.938618 7.188858 3.247547 5.517641 2.522658 2.070504 4.942980 7.556518 6.963977 3.970315 4.812256 8.881102 7.995900 7.603648 2.154267 1.097423 2.145462 2.627228 3.346715 3.996489 4.502175 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8.325452 2.955327 2.210008 2.830454 4.503360 4.484983 3.523166 1.103570 2.926967 6.389072 7.480553 7.158299 7.391015 7.021519 7.475016 7.108836 7.333115 2.591191 3.881208 5.153170 3.799969 3.837889 4.378246 1.786794 0.000000 3.849033 6.141172 2.915160 3.070433 8.159894 3.919785 6.721006 9.948292 4.231852 2.194908 2.934407 5.706990 5.319893 2.796112 1.107327 2.651523 7.866186 9.049356 8.796473 8.920966 8.759410 8.992928 8.832046 8.945038 4.193184 3.705167 6.245477 3.070426 2.635085 3.835231 1.787889 1.790054 0.000000 4.788564 3.512441 6.821122 5.251240 3.223244 3.394442 1.024221 3.928912 2.992021 5.563104 4.844643 2.145817 2.838474 6.922377 6.013606 5.491711 2.076315 2.606435 2.428476 2.554891 3.247250 3.423544 3.963346 4.038942 2.934455 5.386370 3.001104 7.560650 7.535515 6.945238 6.649841 5.313583 6.768022 0.000000 6.954725 5.299708 9.535641 8.127119 2.942877 6.020727 2.892961 2.169187 5.496008 8.128644 7.466864 4.178441 5.048204 9.329136 8.749282 8.281775 2.125796 1.121145 2.150064 2.618817 3.432503 4.025681 4.591901 4.832750 5.573530 7.779473 4.346205 9.907853 10.057734 9.129228 9.261069 8.114801 9.587035 2.939279 0.000000 5.839594 5.577800 0.995688 2.414520 9.371212 4.418708 7.533783 11.139650 5.604286 4.006319 3.274212 6.551448 5.401993 4.255185 4.039590 1.973529 8.873428 9.934066 9.631131 9.293633 9.969032 9.291133 9.966627 9.630033 5.855881 3.427929 7.209541 5.105082 3.505619 4.779389 4.994719 4.338700 3.303490 7.371630 10.136283 0.000000 8.057897 7.520611 11.381161 9.873724 3.657881 7.763083 4.530911 1.021069 6.857144 9.520743 9.190259 5.804629 7.031428 10.741168 9.951226 10.069794 3.346389 2.109000 2.879219 3.960577 3.284973 5.059168 4.544039 5.302955 6.706984 9.629849 5.809087 11.117361 11.586845 10.617928 10.241276 9.259300 10.898128 4.683148 2.479114 12.000744 0.000000 6.766098 6.776882 10.541128 9.287022 2.214737 6.876762 3.801587 1.025636 5.846241 8.396423 8.229009 4.799224 6.180977 9.495215 8.949077 9.294747 2.436916 2.086972 3.357407 4.588700 3.767001 5.803664 5.172940 6.047499 5.850575 8.606905 4.557642 9.800338 10.414555 9.306118 9.153851 8.393476 9.956577 4.312962 2.672155 11.257194 1.725456 0.000000 7.488397 5.102570 8.882072 7.157253 4.761091 5.822595 3.411439 4.058104 5.689612 8.162704 7.217605 4.663848 5.000523 9.495519 8.577733 7.607189 3.574656 2.768799 2.182645 1.098390 3.441926 2.179268 3.919547 3.442333 5.580418 7.633188 5.306889 10.210491 10.014738 9.453937 9.278729 7.804595 9.218583 2.718314 2.371680 9.280172 4.241166 4.811491 0.000000 6.784643 7.227480 9.939486 8.161228 4.078176 6.584020 3.922720 2.582858 5.510718 8.034974 7.909727 5.115822 6.386417 9.429903 8.035516 8.556906 3.392743 2.727840 2.160024 3.426727 1.095217 3.923554 2.194698 3.455869 4.915760 8.644464 5.507869 9.711484 10.205484 9.611075 8.256045 7.174976 8.940416 3.794413 3.760972 10.449439 3.017224 3.276075 4.330628 0.000000 8.541942 6.473869 9.106580 7.015427 6.774459 6.668949 5.037037 5.852146 6.657892 8.842038 7.890031 6.145852 6.277420 10.291421 8.867830 7.826582 5.512562 4.742558 3.450740 2.179275 3.924545 1.095664 3.441677 2.180222 6.221025 8.505283 7.040361 11.000038 10.643119 10.486921 9.614259 7.929710 9.325899 4.062827 4.709518 9.260672 5.963618 6.744792 2.505601 5.019018 0.000000 7.936334 8.265778 10.141468 8.034178 6.328610 7.348518 5.407700 4.959309 6.509960 8.725691 8.531533 6.505967 7.439199 10.233916 8.339995 8.752819 5.410631 4.733763 3.445059 3.917461 2.175718 3.439473 1.096078 2.179784 5.631727 9.430170 7.205965 10.540123 10.824818 10.635038 8.625708 7.303933 9.045459 4.858119 5.558553 10.431109 5.180371 5.766683 5.015540 2.532866 4.347349 0.000000 8.743705 7.944145 9.741434 7.473526 7.393867 7.385671 5.850320 6.196022 7.025632 9.107443 8.521350 6.936197 7.390511 10.640194 8.752796 8.403410 6.221388 5.471021 3.937468 3.443172 3.445735 2.180234 2.183678 1.095749 6.245167 9.364755 7.843234 11.155016 11.032734 11.039677 9.304342 7.686179 9.239144 4.965069 5.907317 9.852645 6.330476 7.115899 4.347950 4.365222 2.513481 2.512617 0.000000 0.3611780 0.1165590 0.1045034 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= 277 277 277 277 277 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 17391 NPrTT= 88131 LenC2= 14478 LenP2D= 44378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.00D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 274 274 274 274 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1482.29097431463 -1482.07030131636 0.220672998272 -1482.63032285771 -0.560021541350 -1482.64404222801 -0.013719370300 -1482.81771699924 -0.173674771232 -1482.82810616314 -0.010389163901 -1482.82841208163 -0.000305918491 -1482.82871805902 -0.000305977391 -1482.82873170997 -0.000013650952 -1482.82865687078 0.000074839198 -1482.82865903759 -0.000002166816 -1482.82865796508 0.000001072513 -1482.82866002667 -0.000002061592 -1482.82866012834 -0.000000101668 -1482.82866013121 -0.000000002868 -1482.82866013133 -0.000000000120 -1482.82866013137 -0.000000000045 -1482.82866013140 -0.000000000024 -1482.82866013 18 1.478413201584e+03 -7.989423405414e+03 2.773297326846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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. -7.95914435e-01 9.24423182e-01 -2.56396500e-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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006336858 -0.028369084 0.025949906 -0.016777976 -0.010481290 -0.055156349 -0.030702672 -0.003081465 0.007510944 0.019452259 0.027955716 -0.016757199 -0.011639021 -0.018016045 0.037454725 -0.016979716 0.016177134 0.007001702 0.001601421 -0.007777524 0.003525202 0.009199061 -0.004140556 0.000532469 0.002829573 0.007861488 0.008711022 -0.016167711 0.007741075 0.011123395 0.006487086 0.005438147 -0.010838718 0.040773098 -0.001644186 -0.010752498 0.020483062 -0.011818649 0.023983100 -0.004420504 -0.004035368 0.000472930 0.000298478 0.007623073 -0.002065922 -0.002257918 -0.007607035 0.007801310 -0.008742166 0.014760160 -0.033299670 0.009421477 -0.007129092 -0.004222317 -0.005127951 -0.032349365 -0.007337129 -0.004349284 0.012937843 -0.009567723 0.010450449 0.003452922 0.021428643 -0.004646371 0.010030534 -0.008307141 0.005092089 0.003284229 0.008278082 0.003708694 0.013137667 0.003668948 0.004495401 -0.003150259 0.005782873 -0.008278014 -0.004573167 0.000838836 -0.001615560 -0.002920424 0.005764257 0.001446916 -0.000891932 0.005359589 -0.002214726 0.005619693 -0.002661311 0.000285514 -0.005313746 -0.002455938 0.000730333 -0.004267946 0.002687881 0.006147952 0.001490362 -0.000968038 -0.005837348 0.004503460 -0.002940829 -0.001934922 0.001019321 -0.004884620 -0.010278146 0.008541262 -0.013463218 -0.002559736 0.010336209 -0.005162339 0.011803445 0.006169193 0.001839422 -0.005598188 -0.011722167 0.006531439 -0.003007580 -0.002479645 -0.006568236 -0.001274857 -0.009174010 -0.001846974 -0.001659155 0.005190865 -0.003883918 0.003348276 0.001174639 0.005532984 0.001678084 0.006497962 0.001360426 0.055156349 0.012339002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1482.87202681458 -1482.87205441819 -0.000027603606 -1482.87205396919 0.000000448993 -1482.87205458653 -0.000000617334 -1482.87205466178 -0.000000075256 -1482.87205467727 -0.000000015490 -1482.87205467810 -0.000000000828 -1482.87205467807 0.000000000032 -1482.87205467820 -0.000000000131 -1482.87205468 9 1.476687663587e+03 -7.892660497494e+03 2.725900241645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.25313 0.51566 0.25650 0.51550 0.25338 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 S O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.222005 -0.173695 -0.414132 -0.198918 -0.277348 -0.124637 -0.364374 -0.654671 -0.453866 -0.160038 -0.073954 -0.174964 0.096072 -0.690297 -0.656994 0.158771 0.207114 -0.311638 0.420889 -0.462246 -0.370940 -0.222220 -0.221787 -0.238934 0.312495 0.292168 0.310237 0.230275 0.243687 0.240411 0.242239 0.252180 0.221479 0.347318 0.241594 0.386942 0.273507 0.319931 0.251075 0.285003 0.231302 0.227841 0.231119 0.00000 -6.37891576e-01 1.28623406e+00 5.81447151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6214 3.2693 1.4779 3.9372 -118.7456 -153.0026 -152.5387 -4.7609 -10.6721 2.1488 22.6834 -11.5736 -11.1098 -4.7609 -10.6721 2.1488 -58.0907 70.3846 -17.4419 18.8915 43.4667 -8.3069 37.6139 31.6285 -27.4139 18.3973 -9418.3952 -2483.9660 -1511.9372 -416.7864 438.2678 104.9481 85.8199 420.6449 72.6933 -1714.7713 -1835.8650 -640.8359 39.6358 191.9926 34.2416 0 -1482.8720547 7.155E-9 3.392E-5 16.8645339,-8.6047015,-8.2598324,-3.5396183,-7.9344694,1.5975882 C01 [X(C16H19N3O4S1)] -0.6378916 1.2862341 0.5814472 @ -0.000043328 -0.000040613 0.000061606 -0.000009975 -0.000005178 0.000017212 -0.000008090 -0.000002579 -0.000002391 -0.000003349 0.000002109 -0.000005946 0.000016737 -0.000020668 -0.000025360 -0.000001297 0.000027868 0.000050885 0.000021814 0.000049124 -0.000000350 -0.000046740 -0.000114804 0.000012359 0.000107150 0.000062714 -0.000108650 0.000038847 -0.000004285 0.000018549 -0.000036250 -0.000016059 -0.000007250 -0.000077987 -0.000035168 0.000137292 -0.000010454 -0.000010044 -0.000141365 -0.000010713 -0.000003952 -0.000003466 -0.000014878 0.000016421 -0.000019563 0.000023280 0.000016787 0.000009272 0.000054205 -0.000000370 0.000044141 -0.000060936 0.000108579 -0.000019636 0.000001437 -0.000049798 -0.000039159 -0.000007028 -0.000017817 -0.000004328 -0.000014514 -0.000010792 0.000001674 0.000005577 -0.000006619 -0.000000147 0.000007639 0.000005877 0.000008970 0.000007042 0.000004287 -0.000011505 -0.000009338 -0.000007958 0.000026734 0.000008436 0.000002536 0.000003253 0.000031121 0.000006440 -0.000016143 0.000001683 0.000003160 0.000006205 0.000006359 0.000005506 0.000005981 0.000001937 0.000003363 0.000006579 0.000002329 0.000000491 -0.000004531 0.000003336 0.000004962 0.000000977 0.000008211 0.000000039 0.000007093 -0.000001016 -0.000011969 -0.000017537 -0.000024504 -0.000028846 -0.000011003 -0.000002370 0.000004420 -0.000002095 0.000047497 0.000064254 0.000004099 0.000001064 -0.000004760 0.000022235 -0.000012164 -0.000000746 0.000004149 -0.000005295 0.000013734 0.000011150 -0.000004061 -0.000011143 -0.000011898 0.000007339 0.000003367 -0.000007128 0.000001248 -0.000001871 -0.000000964 330.25389999999976 AuxInfo=1/0/N:14,15,24,22,23,20,21,19,18,12,11,17,13,9,16,10,8,7,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,20.1,21.1,23.1/rA:43SO1OO1O1NNNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s5s7;s8s17;s18;s19;s19;s20;s21;s22s23;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s18;s3;s8;s8;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000002174 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H19N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.25389999999976 0 1 AuxInfo=1/0/N:14,15,24,22,23,20,21,19,18,12,11,17,13,9,16,10,8,7,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,20.1,21.1,23.1/rA:43SO1OO1O1NNNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s5s7;s8s17;s18;s19;s19;s20;s21;s22s23;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s18;s3;s8;s8;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19762.inp" -scrdir="/scratch/" chk=000002174-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 000002174 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000067 0.085996 0.026239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.663937e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2207.2004899880 286 664 286 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.25389999999976 AuxInfo=1/0/N:14,15,24,22,23,20,21,19,18,12,11,17,13,9,16,10,8,7,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,20.1,21.1,23.1/rA:43SO1OO1O1NNNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s5s7;s8s17;s18;s19;s19;s20;s21;s22s23;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s18;s3;s8;s8;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.530212 0.000000 4.962581 4.894457 0.000000 4.797086 4.435255 2.327526 0.000000 4.786286 4.912841 8.584224 7.616628 0.000000 2.669128 2.431767 3.666431 2.901709 4.953009 0.000000 4.196564 3.369688 6.871248 5.573360 2.325754 3.247047 0.000000 7.043061 6.755384 10.491510 9.050410 2.715270 6.853173 3.656348 0.000000 1.898511 3.377141 4.849437 3.921300 3.982032 1.484738 2.608215 5.889107 0.000000 1.951640 4.576736 3.150139 3.451320 6.403891 2.469261 5.251708 8.534846 2.694703 0.000000 2.812834 3.271649 2.397099 2.494823 6.226262 1.460520 4.690015 8.260916 2.549266 1.597036 0.000000 2.982584 2.621083 5.784535 4.872431 2.831999 2.138458 1.443559 4.872233 1.578559 3.997417 3.479652 0.000000 3.443611 1.242527 4.660339 3.964330 4.242962 1.418082 2.586518 6.176031 2.138023 3.696564 2.613490 1.573185 0.000000 2.840476 5.397898 3.370359 4.517940 7.407452 3.722039 6.514123 9.742405 4.052339 1.538375 2.584879 5.151168 4.734020 0.000000 2.840491 5.676671 3.466469 3.295692 7.164692 3.322692 5.871284 8.984043 3.324622 1.543824 2.613465 4.856074 4.711230 2.552953 0.000000 4.145291 4.048612 1.403962 1.244018 7.428178 2.485310 5.599144 9.190755 3.650307 2.584135 1.531945 4.619748 3.604461 3.430848 2.854893 0.000000 4.934392 4.446662 8.174511 6.936656 1.266866 4.514375 1.383817 2.423214 3.669210 6.301537 5.914702 2.470401 3.784314 7.479339 6.936314 6.926954 0.000000 6.393659 5.485380 9.324804 7.839439 2.467938 5.736651 2.498196 1.462545 4.980195 7.667189 7.184472 3.858625 4.979609 8.925316 8.159514 8.020449 1.559554 0.000000 6.724191 5.794814 9.147964 7.367189 3.712006 5.769209 2.863675 2.494121 5.095306 7.746236 7.204331 4.289749 5.234653 9.142891 7.990960 7.779353 2.579663 1.534006 0.000000 7.278740 5.547495 8.912332 7.037567 4.698157 5.808296 3.326482 3.736542 5.479140 8.002877 7.210517 4.665315 5.207931 9.414199 8.247689 7.571310 3.464783 2.564699 1.418195 0.000000 6.884885 6.757638 9.522541 7.628277 4.337077 6.255376 3.642778 2.923893 5.381235 7.933195 7.612892 4.935396 6.009968 9.381140 7.934383 8.124247 3.376688 2.559462 1.417470 2.445808 0.000000 7.914791 6.310005 9.047906 6.965230 5.935625 6.309501 4.344212 4.899331 6.072140 8.409263 7.606365 5.557607 5.944599 9.883793 8.428263 7.705228 4.688889 3.867766 2.460392 1.415161 2.828930 0.000000 7.551643 7.394260 9.649073 7.561319 5.649350 6.721399 4.586908 4.305834 5.981322 8.341385 7.987395 5.782914 6.656091 9.850761 8.120818 8.248517 4.619291 3.858713 2.453500 2.821403 1.411453 2.446696 0.000000 8.039807 7.194581 9.414954 7.230801 6.338397 6.745708 4.885135 5.131140 6.302939 8.569460 7.982553 6.059842 6.627119 10.091707 8.362889 8.042136 5.164338 4.375310 2.841720 2.449228 2.453104 1.413508 1.416425 0.000000 2.515188 4.186154 5.227829 3.902303 4.290152 2.204359 2.794721 5.765682 1.099504 3.169166 3.174206 2.295381 2.969838 4.649114 3.280648 3.933107 3.811258 4.908698 4.746944 5.171248 4.779543 5.577277 5.213620 5.594636 0.000000 3.294336 3.058527 2.473961 3.254387 6.507078 2.103962 5.141459 8.710736 3.262566 2.217122 1.106200 3.840230 2.751645 2.584637 3.491906 2.140338 6.302458 7.621960 7.798149 7.767128 8.348626 8.270919 8.817737 8.779808 4.077941 0.000000 2.963316 3.062578 6.361153 5.758819 2.377101 2.886054 2.075648 4.858113 2.240788 4.306520 4.003711 1.103642 2.237503 5.224004 5.339731 5.331389 2.534805 4.066295 4.831767 5.372984 5.497816 6.405697 6.507205 6.911811 3.066976 4.162182 0.000000 3.060002 6.351648 4.300685 5.344345 7.773968 4.554470 7.096422 10.102721 4.590268 2.188019 3.553721 5.770703 5.590875 1.104164 2.764942 4.356858 7.952041 9.413850 9.654882 10.049995 9.771012 10.518574 10.250734 10.612308 5.070992 3.663170 5.753583 0.000000 3.838963 5.771521 2.718537 4.317390 8.327652 4.194682 7.236361 10.603060 4.791014 2.175735 2.826685 5.899266 5.249872 1.105458 2.840421 3.199670 8.300853 9.699406 9.818273 9.961532 10.073296 10.331608 10.438252 10.561412 5.323728 2.737950 6.082822 1.789463 0.000000 2.976731 5.051786 3.826064 5.082773 7.142998 3.820014 6.436555 9.627540 4.207506 2.196305 2.830080 5.008007 4.537224 1.103782 3.517017 3.916436 7.323587 8.818753 9.200226 9.478959 9.573553 10.081993 10.169154 10.410799 5.004995 2.436592 4.900527 1.789961 1.792703 0.000000 2.970892 6.537567 4.431912 4.378930 7.429993 4.181660 6.414468 9.258336 3.875544 2.176937 3.560557 5.418306 5.508074 2.806044 1.102356 3.942810 7.335841 8.583966 8.472656 8.879491 8.291075 9.087828 8.512577 8.907020 3.765232 4.342894 5.762717 2.565812 3.232380 3.790381 0.000000 3.050814 5.523266 3.875007 2.968324 6.767163 3.107380 5.301097 8.325452 2.955327 2.210009 2.830454 4.503360 4.484983 3.523166 1.103571 2.926968 6.389072 7.480553 7.158299 7.391015 7.021519 7.475016 7.108835 7.333115 2.591192 3.881209 5.153170 3.799969 3.837889 4.378247 1.786794 0.000000 3.849034 6.141172 2.915160 3.070433 8.159894 3.919785 6.721007 9.948293 4.231852 2.194908 2.934406 5.706990 5.319894 2.796112 1.107326 2.651523 7.866186 9.049356 8.796473 8.920967 8.759411 8.992929 8.832045 8.945038 4.193184 3.705167 6.245477 3.070425 2.635085 3.835231 1.787888 1.790054 0.000000 4.788565 3.512441 6.821123 5.251240 3.223244 3.394442 1.024221 3.928912 2.992021 5.563105 4.844644 2.145817 2.838474 6.922378 6.013607 5.491712 2.076315 2.606435 2.428476 2.554891 3.247250 3.423544 3.963345 4.038942 2.934455 5.386370 3.001104 7.560650 7.535515 6.945239 6.649841 5.313584 6.768022 0.000000 6.954724 5.299708 9.535641 8.127119 2.942876 6.020727 2.892960 2.169187 5.496008 8.128644 7.466865 4.178441 5.048204 9.329136 8.749281 8.281775 2.125795 1.121145 2.150063 2.618816 3.432502 4.025680 4.591901 4.832750 5.573529 7.779473 4.346204 9.907853 10.057734 9.129228 9.261069 8.114800 9.587035 2.939278 0.000000 5.839595 5.577801 0.995688 2.414520 9.371212 4.418708 7.533784 11.139651 5.604287 4.006320 3.274212 6.551448 5.401994 4.255186 4.039590 1.973529 8.873428 9.934066 9.631131 9.293633 9.969032 9.291133 9.966627 9.630034 5.855881 3.427930 7.209542 5.105082 3.505620 4.779390 4.994719 4.338701 3.303490 7.371631 10.136283 0.000000 8.057897 7.520610 11.381161 9.873724 3.657880 7.763084 4.530910 1.021069 6.857144 9.520743 9.190259 5.804629 7.031427 10.741168 9.951226 10.069794 3.346388 2.109000 2.879219 3.960577 3.284973 5.059167 4.544039 5.302955 6.706983 9.629849 5.809087 11.117361 11.586845 10.617928 10.241276 9.259300 10.898128 4.683147 2.479114 12.000745 0.000000 6.766098 6.776881 10.541128 9.287023 2.214737 6.876763 3.801587 1.025636 5.846241 8.396423 8.229010 4.799224 6.180977 9.495216 8.949077 9.294748 2.436916 2.086973 3.357407 4.588700 3.767001 5.803664 5.172940 6.047499 5.850575 8.606906 4.557642 9.800337 10.414555 9.306118 9.153851 8.393476 9.956578 4.312961 2.672155 11.257195 1.725456 0.000000 7.488396 5.102569 8.882072 7.157253 4.761091 5.822595 3.411438 4.058105 5.689611 8.162704 7.217605 4.663848 5.000522 9.495519 8.577733 7.607189 3.574656 2.768799 2.182646 1.098391 3.441926 2.179268 3.919548 3.442334 5.580417 7.633188 5.306889 10.210490 10.014738 9.453937 9.278729 7.804595 9.218583 2.718313 2.371680 9.280172 4.241166 4.811491 0.000000 6.784643 7.227479 9.939486 8.161228 4.078176 6.584020 3.922720 2.582859 5.510718 8.034974 7.909728 5.115822 6.386417 9.429903 8.035516 8.556906 3.392743 2.727840 2.160025 3.426726 1.095218 3.923554 2.194697 3.455868 4.915760 8.644464 5.507869 9.711484 10.205484 9.611076 8.256044 7.174976 8.940416 3.794413 3.760971 10.449439 3.017224 3.276076 4.330628 0.000000 8.541942 6.473868 9.106580 7.015427 6.774458 6.668949 5.037037 5.852146 6.657891 8.842038 7.890031 6.145852 6.277419 10.291422 8.867831 7.826582 5.512562 4.742557 3.450740 2.179275 3.924545 1.095663 3.441677 2.180221 6.221025 8.505284 7.040361 11.000038 10.643119 10.486921 9.614259 7.929710 9.325899 4.062827 4.709518 9.260672 5.963618 6.744792 2.505601 5.019018 0.000000 7.936334 8.265777 10.141469 8.034178 6.328609 7.348518 5.407700 4.959309 6.509959 8.725691 8.531533 6.505967 7.439199 10.233916 8.339995 8.752819 5.410631 4.733763 3.445059 3.917460 2.175718 3.439473 1.096078 2.179784 5.631727 9.430170 7.205965 10.540123 10.824818 10.635039 8.625707 7.303933 9.045460 4.858119 5.558552 10.431109 5.180371 5.766683 5.015541 2.532866 4.347349 0.000000 8.743705 7.944145 9.741434 7.473526 7.393867 7.385671 5.850320 6.196022 7.025632 9.107443 8.521350 6.936197 7.390511 10.640194 8.752796 8.403411 6.221388 5.471021 3.937468 3.443172 3.445736 2.180234 2.183679 1.095750 6.245167 9.364755 7.843234 11.155016 11.032734 11.039677 9.304341 7.686179 9.239144 4.965069 5.907317 9.852645 6.330476 7.115900 4.347951 4.365223 2.513481 2.512617 0.000000 C16H19N3O4S 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 0 330.25389999999976 AuxInfo=1/0/N:14,15,24,22,23,20,21,19,18,12,11,17,13,9,16,10,8,7,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,20.1,21.1,23.1/rA:43SO1OO1O1NNNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;s2s6s12;s10;s10;s3s4s11;s5s7;s8s17;s18;s19;s19;s20;s21;s22s23;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s18;s3;s8;s8;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3611780 0.1165590 0.1045034 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= 17391 NPrTT= 88131 LenC2= 14478 LenP2D= 44378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.00D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 274 274 274 274 274 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1482.35277064237 -1481.98592773241 0.366842909951 -1482.64378370628 -0.657855973865 -1482.70560770219 -0.061823995906 -1482.85899519775 -0.153387495568 -1482.87043824224 -0.011443044487 -1482.87142023257 -0.000981990333 -1482.87183983436 -0.000419601789 -1482.87186228590 -0.000022451537 -1482.87200137156 -0.000139085662 -1482.87200312765 -0.000001756087 -1482.87200295294 0.000000174708 -1482.87200449724 -0.000001544296 -1482.87200463350 -0.000000136260 -1482.87200464675 -0.000000013255 -1482.87200464688 -0.000000000126 -1482.87200464707 -0.000000000196 -1482.87200464706 0.000000000017 -1482.87200465 18 1.476687955315e+03 -7.892661042113e+03 2.725900592163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652464 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= 720000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.93D+02 6.58D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.36D+02 3.31D+00. 129 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 4.78D-01 7.53D-02. 129 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 2.43D-04 1.09D-03. 101 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 4.51D-08 1.64D-05. 13 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 3.91D-12 1.96D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.41D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 633 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.098 6.309 226.110 0.651 3.325 189.914 346.640 10.327 451.340 11.299 17.300 386.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6622.700S 2017-04-10T23:16:31.000+02:00 -88.09252 -18.83220 -18.78892 -18.76847 -18.75046 -14.05553 -14.04506 -13.97323 -10.05890 -10.02140 -10.01383 -9.98581 -9.98492 -9.98109 -9.97161 -9.95393 -9.92186 -9.91519 -9.91462 -9.91346 -9.91283 -9.90803 -9.90794 -9.90699 -7.69329 -5.71620 -5.71289 -5.70198 -1.03827 -0.98068 -0.96475 -0.95970 -0.91934 -0.86338 -0.81498 -0.78473 -0.77816 -0.73626 -0.69857 -0.68057 -0.67847 -0.66391 -0.64434 -0.62629 -0.58995 -0.58161 -0.55626 -0.55173 -0.54068 -0.52912 -0.50829 -0.48433 -0.48080 -0.47576 -0.45626 -0.44288 -0.43953 -0.43494 -0.42948 -0.42637 -0.41298 -0.40456 -0.39999 -0.39155 -0.39063 -0.38397 -0.37992 -0.37818 -0.37338 -0.36950 -0.36085 -0.35801 -0.35076 -0.34594 -0.33938 -0.33132 -0.32931 -0.32636 -0.32440 -0.30764 -0.30453 -0.30048 -0.29540 -0.25475 -0.25212 -0.24212 -0.23634 -0.23422 -0.22407 -0.21726 -0.20905 -0.17975 -0.07872 -0.05708 -0.05071 -0.04805 -0.03762 -0.03128 -0.00140 0.01793 0.05564 0.06079 0.07038 0.07994 0.08668 0.08931 0.08972 0.09728 0.10230 0.10736 0.10991 0.11504 0.12271 0.12710 0.13032 0.13378 0.13544 0.14247 0.14504 0.15446 0.15554 0.15850 0.16143 0.16872 0.17187 0.17439 0.18410 0.18781 0.19515 0.20443 0.20977 0.21499 0.22363 0.23298 0.23426 0.23828 0.24472 0.25591 0.26333 0.26973 0.27376 0.27737 0.28415 0.28562 0.29135 0.29431 0.30412 0.31125 0.32408 0.32776 0.33120 0.33413 0.33735 0.34324 0.34756 0.35081 0.35965 0.36458 0.36821 0.37060 0.38003 0.38552 0.38919 0.39348 0.40672 0.40760 0.41050 0.42052 0.42691 0.43334 0.43883 0.44670 0.45432 0.46325 0.46725 0.47765 0.48321 0.49123 0.50727 0.51696 0.52036 0.52278 0.53255 0.54032 0.54950 0.55954 0.56706 0.58296 0.58811 0.59544 0.60649 0.61396 0.61597 0.62646 0.64244 0.65197 0.66295 0.67907 0.68198 0.70060 0.70716 0.72391 0.73999 0.74091 0.76004 0.76650 0.77904 0.79885 0.80632 0.81351 0.82411 0.83468 0.83943 0.86304 0.87299 0.88470 0.89107 0.89973 0.90641 0.91128 0.92218 0.93069 0.95341 0.95763 0.97532 0.99356 1.00296 1.00889 1.03041 1.04118 1.05742 1.07589 1.08462 1.09206 1.09953 1.10694 1.12292 1.12647 1.13690 1.15305 1.16323 1.18136 1.19931 1.21289 1.23907 1.24815 1.28246 1.31045 1.33385 1.34075 1.47170 1.48781 1.49872 1.55319 1.63687 1.65085 1.68929 1.71484 5.14795 5.15690 5.24804 7.43982 22.30474 22.36788 22.43547 22.45244 22.48280 22.52910 22.54405 22.55058 22.58470 22.62886 22.63152 22.63549 22.64190 22.65859 22.68165 22.77147 31.48777 31.49198 31.50841 41.44746 41.51743 41.52599 41.54278 191.68165 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 S O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.222152 -0.173714 -0.414175 -0.198974 -0.277359 -0.124708 -0.364385 -0.654721 -0.453861 -0.160519 -0.073592 -0.174856 0.096029 -0.690200 -0.656896 0.158914 0.207118 -0.311765 0.421171 -0.462302 -0.371129 -0.222200 -0.221765 -0.238998 0.312435 0.292089 0.310199 0.230262 0.243680 0.240396 0.242248 0.252167 0.221468 0.347314 0.241660 0.386933 0.273517 0.319944 0.251072 0.285081 0.231290 0.227836 0.231143 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 S O O O O N N N C C C C C C C C C C C C C C C C 0.222152 -0.173714 -0.027242 -0.198974 -0.277359 -0.124708 -0.017071 -0.061260 -0.141426 -0.160519 0.218497 0.135343 0.096029 0.024139 0.058987 0.158914 0.207118 -0.070105 0.421171 -0.211231 -0.086048 0.009090 0.006071 -0.007855 0.00000 7.57986278e-01 1.13147046e+00 -7.37677190e-01 2.38097966e+02 6.30893040e+00 2.26109746e+02 6.50562397e-01 3.32518603e+00 1.89914368e+02 -9.2121 -5.3068 -0.0019 -0.0018 -0.0013 7.0030 13.5461 22.4233 29.1298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7412 22.3164 28.9622 46.0681 49.8405 59.3115 59.5644 69.2608 102.9111 127.3642 139.3117 175.9277 195.7503 209.8446 216.7029 243.3223 248.8931 267.9387 280.2380 291.7149 294.0673 312.1509 341.8856 357.2820 359.9024 383.1086 383.3758 410.8978 426.4168 451.8255 479.8637 515.9949 524.3487 542.2365 551.8839 583.8905 612.2761 619.6255 621.6841 637.7264 655.3372 686.5158 702.7326 710.9503 722.9924 739.6545 771.1444 779.2486 829.7907 834.8788 836.7655 865.7651 892.6087 912.4713 937.4630 944.3834 947.4135 980.9855 986.6970 988.9643 990.2129 1002.4847 1009.1942 1023.4937 1038.2020 1066.0879 1070.1767 1103.6528 1126.9046 1131.3614 1140.4034 1150.5012 1171.0371 1180.6207 1185.2266 1192.5513 1200.2299 1213.7461 1218.7031 1239.3573 1247.0497 1279.6251 1287.6636 1289.9448 1304.3445 1325.5875 1336.2457 1353.7783 1385.1706 1388.4413 1407.1907 1440.2704 1460.1160 1464.2221 1478.0741 1480.1192 1480.4939 1484.8816 1584.1653 1591.7679 1608.0008 1643.5227 1678.8027 1729.8384 2836.8396 2981.2105 2988.3544 3024.3789 3058.8722 3075.4387 3084.8494 3086.4941 3094.8633 3105.9903 3107.6999 3127.1460 3140.4708 3153.7438 3165.1612 3464.9139 3503.9069 3516.1110 3612.6557 5.4959 7.1089 4.4999 4.6624 8.3370 8.2492 5.4581 7.2674 8.2695 6.7228 6.4301 5.5301 4.7394 3.7772 3.5296 2.0878 1.3365 4.6830 4.1005 1.1611 4.5047 2.0012 4.2488 2.9888 4.2923 3.4432 2.9836 2.6776 6.0386 4.0769 4.8906 3.7575 3.7078 3.8782 4.0405 3.4016 4.9831 1.6297 4.5235 1.5687 1.1808 3.5228 5.1270 2.0892 6.3949 2.7246 3.2380 3.6982 4.0187 4.4431 4.8531 1.2519 4.4970 4.5548 1.4890 2.5593 1.5135 4.4487 1.4119 5.3397 4.0879 1.3334 1.3481 2.2029 2.7555 2.6010 1.7363 2.3967 1.7891 2.3258 1.4157 1.5710 1.0652 1.1076 2.0858 1.5965 2.1349 1.5751 1.6928 2.1357 1.7465 1.6519 1.7652 3.8663 1.5547 1.6354 1.3999 1.5448 6.7418 1.1930 1.1914 2.1507 1.0489 1.0471 2.2750 1.0526 1.0537 1.9346 2.1210 5.8547 5.8000 1.8120 9.0948 12.6824 1.0792 1.0385 1.0356 1.0842 1.0843 1.0964 1.0900 1.0991 1.1007 1.1003 1.0884 1.0860 1.0913 1.0950 1.1011 1.0467 1.0781 1.0642 1.0972 0.0004 0.0021 0.0022 0.0058 0.0122 0.0171 0.0114 0.0205 0.0516 0.0643 0.0735 0.1008 0.1070 0.0980 0.0977 0.0728 0.0488 0.1981 0.1897 0.0582 0.2295 0.1149 0.2926 0.2248 0.3276 0.2978 0.2584 0.2664 0.6469 0.4904 0.6635 0.5894 0.6006 0.6718 0.7251 0.6833 1.1006 0.3686 1.0301 0.3759 0.2988 0.9782 1.4917 0.6222 1.9695 0.8782 1.1345 1.3231 1.6303 1.8247 2.0020 0.5529 2.1111 2.2344 0.7710 1.3448 0.8004 2.5224 0.8099 3.0770 2.3616 0.7896 0.8089 1.3596 1.7499 1.7417 1.1716 1.7200 1.3386 1.7540 1.0848 1.2252 0.8606 0.9096 1.7263 1.3378 1.8120 1.3671 1.4814 1.9328 1.6003 1.5936 1.7245 3.7904 1.5584 1.6931 1.4728 1.6681 7.6214 1.3551 1.3900 2.6285 1.3175 1.3227 2.9284 1.3587 1.3608 2.5131 3.1361 8.7401 8.8359 2.8837 15.1022 22.3596 5.1170 5.4378 5.4490 5.8429 5.9775 6.1097 6.1117 6.1693 6.2114 6.2538 6.1930 6.2574 6.3414 6.4168 6.4991 7.4036 7.7984 7.7519 8.4370 0.1939 1.1985 1.1107 0.6348 0.0110 2.7297 0.4890 4.5372 1.6242 2.1938 0.7671 0.9414 1.7068 0.7722 3.2203 2.0625 1.5789 0.3784 8.6499 0.6399 8.7492 22.1116 1.7759 8.5292 0.7820 25.9174 30.0437 5.1645 6.2481 22.0682 12.4883 48.0283 28.2309 7.4195 15.8795 32.2977 12.0900 104.6983 12.8256 151.5345 32.6012 12.7352 47.1254 50.4998 6.2814 27.0739 13.8483 32.8505 6.8712 10.1516 7.5344 0.1011 3.9045 32.7794 13.6139 1.6941 1.2927 22.9607 0.9028 0.2459 2.8400 1.4492 3.9036 8.8121 209.0664 160.0974 10.4678 9.1721 46.5715 2.0219 12.6066 22.1437 0.7230 1.4359 7.5582 23.7706 19.9157 21.6095 4.4619 105.7359 9.0010 14.6881 12.2735 152.2665 7.3095 19.2759 7.6951 19.7183 3.4103 26.8045 18.1067 15.5821 0.4746 6.4711 14.1588 4.8901 11.0321 373.0266 281.7761 8.0987 11.3851 30.6518 186.9076 404.3367 52.5637 19.5087 18.1868 5.3633 27.4163 14.8416 14.8377 13.4247 15.1081 18.0237 8.3732 1.1617 18.0462 14.4550 23.4867 18.8553 70.1233 34.5226 16.1275 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.07 -0.08 0.03 -0.09 0.00 0.07 -0.11 0.10 0.08 -0.01 0.20 -0.02 0.02 0.08 0.02 -0.01 0.01 0.01 0.02 0.00 -0.04 0.00 0.19 0.00 0.05 -0.01 -0.01 0.05 -0.05 0.02 -0.04 0.01 0.00 0.01 -0.03 0.02 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