Gaussian 09 GINC-KIMIK2106 CBGUSER 000154360 EM64L-G09RevD.01 1-Sep-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 290.21149999999983 0 1 AuxInfo=1/0/N:17,18,23,21,22,15,19,20,13,14,7,6,16,8,10,9,11,12,4,5,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:42OO1NNN2CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s1s8;s5s9;s2s4s8;s1s5;s8;s10;s13s14;s12;s3;s3;s16;s16;s19;s20;s21s22;s6;s6;s7;s7;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16697.inp" -scrdir="/scratch/" chk=000154360.chk nprocshared=8 mem=21GB #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 000154360 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 9 12 11 6 17 18 7 11 28 10 12 7 24 25 26 27 9 11 13 10 14 16 15 29 15 30 31 19 20 32 33 34 35 36 37 21 38 22 39 23 40 23 41 42 1.3655 1.3625 1.2465 1.4572 1.4643 1.4642 1.4453 1.402 1.0156 1.374 1.3149 1.5215 1.0987 1.0978 1.096 1.0936 1.3894 1.4491 1.3991 1.387 1.4022 1.4368 1.4004 1.0882 1.4025 1.0849 1.0873 1.3979 1.3978 1.0958 1.096 1.0957 1.097 1.0961 1.0943 1.3949 1.0873 1.395 1.0875 1.3948 1.086 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 9 6 6 17 7 7 11 10 3 3 3 7 7 24 4 4 4 6 6 26 9 9 11 1 1 8 5 5 9 2 2 4 1 1 5 8 8 15 10 10 15 13 13 14 12 12 19 3 3 3 32 32 33 3 3 3 35 35 36 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 12 17 18 18 11 28 28 12 7 24 25 24 25 25 6 26 27 26 27 27 11 13 13 8 10 10 9 14 14 4 8 8 5 16 16 15 29 29 15 30 30 14 31 31 19 20 20 32 33 34 33 34 34 35 36 37 36 37 37 21 38 38 22 39 39 23 40 40 23 41 41 22 42 42 103.5841 110.6479 110.6551 110.2495 123.7514 116.9795 119.2644 103.3164 110.342 111.5542 109.6419 109.851 108.7499 106.5955 111.2344 108.8569 104.629 110.9674 112.4942 108.4016 122.3758 115.6453 121.9787 127.4753 107.7855 124.7392 109.6591 131.4367 118.9042 122.0965 120.7025 117.1918 115.655 115.1315 129.2135 121.4446 120.1953 118.3599 118.0179 121.3583 120.6238 121.2487 119.4373 119.314 120.1738 120.2435 119.5827 110.5581 112.1533 110.6152 108.37 106.5365 108.4094 110.3016 112.5012 111.941 107.5726 104.7997 109.3554 120.2087 122.044 117.7473 120.2072 121.1306 118.6622 120.0006 120.0209 119.9785 119.9977 120.0198 119.9825 120.0031 120.0002 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 17 17 17 18 18 18 6 6 6 18 18 18 6 6 6 17 17 17 11 11 11 28 28 28 7 7 28 28 12 12 10 10 3 3 3 24 24 24 25 25 25 11 11 13 13 9 9 13 13 9 9 11 11 1 1 8 8 5 5 9 9 1 1 5 5 8 8 29 29 10 10 30 30 12 12 20 20 12 12 19 19 16 16 38 38 16 16 39 39 19 19 40 40 20 20 41 41 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 12 12 6 6 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 11 11 11 11 10 10 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 8 10 5 16 7 24 25 7 24 25 32 33 34 32 33 34 35 36 37 35 36 37 6 26 27 6 26 27 2 8 2 8 9 14 1 16 4 26 27 4 26 27 4 26 27 1 10 1 10 2 4 2 4 15 29 15 29 5 14 5 14 15 30 15 30 19 20 19 20 14 31 14 31 13 31 13 31 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21 42 179.9886 -0.031 0.0444 -179.8649 -178.3964 59.2029 -58.6395 59.1015 -63.2992 178.8584 58.8888 -62.1828 176.655 -178.3727 60.5556 -60.6065 171.465 51.3536 -72.2618 48.7307 -71.3806 165.0039 -89.9949 32.5787 148.2943 90.8052 -146.6212 -30.9057 -0.005 -178.9044 179.1777 0.2783 0.0149 179.9991 -0.0375 179.8565 178.7901 57.4419 -64.1984 -57.8141 -179.1623 59.1974 58.4958 -62.8524 175.5074 0.101 -179.8763 179.9799 0.0026 150.9489 -30.1355 -28.9224 149.9933 -0.0107 179.8089 179.8687 -0.3117 0.0109 -179.9755 179.992 0.0056 -179.9886 0.0282 -0.0056 -179.9888 0.0036 -179.9644 -179.8909 0.1412 0.0109 179.9581 -179.8119 0.1353 -0.0023 -179.9496 179.9811 0.0338 -179.9539 0.04 0.0143 -179.9918 179.9585 -0.0304 -0.0096 -179.9986 -0.0118 179.9984 179.9941 0.0042 0.0024 -179.9999 179.9916 -0.0107 0.0045 -179.9992 179.9943 -0.0094 0.0002 -179.9961 -179.9975 0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13205 LenP2D= 41063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.08D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00293 0.00611 0.00793 0.00887 0.00899 0.01366 0.01494 0.01901 0.01945 0.01983 0.02055 0.02058 0.02071 0.02074 0.02109 0.02123 0.02136 0.02140 0.02148 0.02150 0.02155 0.02157 0.02157 0.02159 0.02196 0.02250 0.02294 0.02402 0.02739 0.04391 0.04522 0.04851 0.05589 0.05719 0.07039 0.07131 0.07435 0.07532 0.09157 0.09527 0.12760 0.13103 0.15293 0.15963 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16009 0.16012 0.16034 0.16065 0.16160 0.16319 0.18075 0.19136 0.21577 0.21999 0.22013 0.22115 0.22133 0.22698 0.23481 0.23513 0.24336 0.24659 0.24972 0.25020 0.25050 0.25241 0.28507 0.30427 0.33654 0.33831 0.33974 0.34047 0.34118 0.34137 0.34181 0.34191 0.34375 0.34436 0.34600 0.35028 0.35108 0.35134 0.35149 0.35273 0.35274 0.35307 0.35429 0.36474 0.36876 0.37460 0.38452 0.39371 0.39952 0.41160 0.42148 0.42338 0.42810 0.42840 0.44768 0.45141 0.45496 0.45707 0.46001 0.46153 0.46292 0.46486 0.47177 0.48403 0.50909 0.52848 0.61391 0.85244 RFO step: Lambda=-5.72442247D-08. 1 2 3 0.00189807 0.00000215 0.00000000 0.00000134 0.00000096 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.67776 2.74747 2.40594 2.79354 2.79036 2.78802 2.78181 2.61153 1.93369 2.67900 2.50439 2.93194 2.11724 2.08634 2.08419 2.08739 2.65729 2.85043 2.68288 2.68941 2.66453 2.75678 2.68038 2.06950 2.67155 2.06601 2.06860 2.68591 2.68921 2.08582 2.11642 2.08891 2.08774 2.11833 2.08661 2.66400 2.06775 2.66044 2.06838 2.67365 2.06970 2.67640 2.06955 2.07007 1.81198 1.97859 1.97774 1.95524 2.11390 2.08817 2.08095 1.85159 1.94426 1.96030 1.90038 1.91010 1.87176 1.87353 1.96077 1.90302 1.88768 1.88460 1.93443 1.89210 2.20860 2.00355 2.07104 2.24223 1.87599 2.16497 1.91009 2.27711 2.09599 2.13689 2.11659 2.02967 1.97514 2.05057 2.25747 2.13514 2.03214 2.11591 2.04496 2.10720 2.13103 2.12176 2.07713 2.08429 2.12257 2.07176 2.08885 1.91403 1.98227 1.91204 1.88761 1.88397 1.88121 1.91409 1.97301 1.92905 1.88500 1.87623 1.88339 2.09387 2.08904 2.10028 2.09384 2.07284 2.11650 2.09884 2.09021 2.09413 2.09909 2.08969 2.09441 2.09188 2.09542 2.09589 3.14055 -0.00039 0.00036 -3.14027 -2.63996 1.49335 -0.57926 1.38949 -0.76039 -2.83299 0.96351 -1.15054 3.02825 -3.05452 1.11461 -0.98978 -3.03358 1.14509 -0.96802 0.98401 -1.12050 3.04957 -1.39937 0.68909 2.74319 1.72259 -2.47213 -0.41802 -0.00085 -3.13485 -3.12290 0.02629 -0.00009 -3.14092 -0.00017 3.14031 -3.09603 1.08801 -0.98202 -0.91775 -3.01690 1.19626 1.10931 -0.98984 -3.05987 -0.00097 3.13987 3.14156 -0.00078 3.13911 -0.00999 -0.00346 3.13063 0.00090 3.14148 -3.13983 0.00074 0.00031 3.14124 -3.14067 0.00026 3.14096 -0.00026 0.00019 -3.14102 -0.00353 3.13779 3.13921 -0.00265 -0.00051 3.14078 -3.14104 0.00025 -0.00007 -3.14136 3.14115 -0.00014 3.14128 -0.00026 -0.00004 -3.14158 -3.14127 -0.00015 0.00006 3.14118 0.00007 -3.14140 -3.14158 0.00014 -0.00011 3.14116 -3.14122 0.00006 -0.00012 -3.14137 3.14135 0.00009 0.00014 3.14140 -3.14113 0.00012 -0.00009 0.00004 0.00003 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 0.00000 0.00007 -0.00004 0.00011 0.00014 -0.00012 -0.00009 0.00017 0.00009 0.00041 0.00033 0.00017 0.00011 -0.00005 -0.00010 0.00000 -0.00005 -0.00003 -0.00007 0.00011 -0.00011 0.00017 -0.00005 -0.00006 -0.00002 -0.00048 -0.00044 -0.00008 -0.00004 -0.00002 0.00002 -0.00010 -0.00013 0.00012 0.00009 0.00002 0.00000 -0.00002 -0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00003 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00022 0.00021 0.00005 -0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 -0.00006 0.00008 0.00001 0.00007 0.00002 0.00008 -0.00012 -0.00003 0.00012 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00030 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00008 0.00020 0.00004 -0.00006 -0.00011 -0.00013 0.00005 -0.00015 0.00025 -0.00013 -0.00005 0.00008 0.00002 -0.00004 0.00000 0.00004 0.00001 0.00005 -0.00006 -0.00005 0.00003 0.00002 -0.00006 0.00006 0.00001 -0.00010 -0.00005 0.00015 0.00003 0.00009 -0.00012 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00006 -0.00001 0.00005 -0.00003 0.00002 0.00004 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00001 0.00005 -0.00006 0.00002 -0.00004 0.00002 0.00000 -0.00004 0.00003 -0.00003 0.00001 0.00001 -0.00004 -0.00012 0.00032 -0.00004 -0.00219 -0.00223 -0.00227 -0.00190 -0.00194 -0.00199 0.00028 0.00037 0.00029 0.00001 0.00011 0.00003 -0.00118 -0.00117 -0.00122 -0.00076 -0.00075 -0.00079 0.00137 0.00138 0.00146 0.00416 0.00416 0.00425 0.00118 0.00085 -0.00159 -0.00192 0.00028 0.00011 -0.00037 0.00003 -0.00099 -0.00118 -0.00121 -0.00088 -0.00107 -0.00110 -0.00095 -0.00114 -0.00117 -0.00035 -0.00026 -0.00016 -0.00007 0.00042 0.00074 0.00022 0.00054 0.00007 -0.00003 0.00024 0.00015 -0.00009 0.00006 -0.00016 -0.00001 0.00028 0.00017 0.00009 -0.00002 -0.00115 -0.00102 -0.00157 -0.00144 0.00001 0.00005 0.00011 0.00015 -0.00009 -0.00013 0.00002 -0.00002 0.00008 -0.00003 -0.00005 -0.00016 -0.00009 -0.00006 0.00004 0.00007 0.00002 -0.00003 0.00013 0.00008 0.00000 -0.00002 -0.00003 -0.00005 0.00002 0.00000 0.00007 0.00005 -0.00002 -0.00001 -0.00001 0.00001 2.67754 2.74769 2.40599 2.79353 2.79039 2.78806 2.78179 2.61152 1.93368 2.67894 2.50438 2.93188 2.11732 2.08635 2.08426 2.08741 2.65737 2.85031 2.68285 2.68953 2.66454 2.75677 2.68041 2.06951 2.67154 2.06601 2.06860 2.68592 2.68920 2.08583 2.11644 2.08891 2.08773 2.11836 2.08661 2.66401 2.06775 2.66046 2.06838 2.67366 2.06971 2.67641 2.06955 2.07008 1.81200 1.97829 1.97775 1.95522 2.11393 2.08816 2.08098 1.85167 1.94445 1.96034 1.90032 1.91000 1.87163 1.87358 1.96061 1.90327 1.88755 1.88455 1.93451 1.89212 2.20855 2.00356 2.07108 2.24224 1.87604 2.16491 1.91003 2.27714 2.09602 2.13683 2.11665 2.02968 1.97504 2.05053 2.25762 2.13517 2.03223 2.11579 2.04495 2.10722 2.13101 2.12177 2.07710 2.08432 2.12257 2.07178 2.08884 1.91397 1.98226 1.91208 1.88758 1.88399 1.88125 1.91405 1.97302 1.92906 1.88500 1.87622 1.88341 2.09387 2.08908 2.10024 2.09386 2.07289 2.11644 2.09886 2.09017 2.09416 2.09909 2.08965 2.09444 2.09185 2.09543 2.09591 3.14051 -0.00051 0.00068 -3.14030 -2.64214 1.49112 -0.58153 1.38759 -0.76233 -2.83498 0.96378 -1.15017 3.02854 -3.05451 1.11472 -0.98976 -3.03477 1.14392 -0.96924 0.98325 -1.12125 3.04877 -1.39800 0.69047 2.74466 1.72675 -2.46797 -0.41378 0.00033 -3.13400 -3.12449 0.02437 0.00019 -3.14081 -0.00054 3.14035 -3.09702 1.08683 -0.98323 -0.91863 -3.01797 1.19516 1.10836 -0.99098 -3.06104 -0.00133 3.13961 3.14140 -0.00085 3.13952 -0.00925 -0.00324 3.13118 0.00097 3.14145 -3.13959 0.00089 0.00023 3.14130 -3.14083 0.00025 3.14124 -0.00009 0.00029 -3.14104 -0.00468 3.13678 3.13764 -0.00409 -0.00050 3.14083 -3.14093 0.00040 -0.00016 -3.14149 3.14116 -0.00017 3.14137 -0.00028 -0.00009 3.14145 -3.14136 -0.00022 0.00011 3.14124 0.00009 -3.14143 -3.14145 0.00022 -0.00012 3.14114 -3.14125 0.00001 -0.00010 -3.14138 3.14141 0.00014 0.00012 3.14139 -3.14114 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000011 0.006334 0.001899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.156140e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 9 12 11 6 17 18 7 11 28 10 12 7 24 25 26 27 9 11 13 10 14 16 15 29 15 30 31 19 20 32 33 34 35 36 37 21 38 22 39 23 40 23 41 42 1.417 1.4539 1.2732 1.4783 1.4766 1.4754 1.4721 1.382 1.0233 1.4177 1.3253 1.5515 1.1204 1.104 1.1029 1.1046 1.4062 1.5084 1.4197 1.4232 1.41 1.4588 1.4184 1.0951 1.4137 1.0933 1.0947 1.4213 1.4231 1.1038 1.12 1.1054 1.1048 1.121 1.1042 1.4097 1.0942 1.4078 1.0945 1.4148 1.0952 1.4163 1.0952 1.0954 -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 = 0.0001|-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 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 9 6 6 17 7 7 11 10 3 3 3 7 7 24 4 4 4 6 6 26 9 9 11 1 1 8 5 5 9 2 2 4 1 1 5 8 8 15 10 10 15 13 13 14 12 12 19 3 3 3 32 32 33 3 3 3 35 35 36 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 12 17 18 18 11 28 28 12 7 24 25 24 25 25 6 26 27 26 27 27 11 13 13 8 10 10 9 14 14 4 8 8 5 16 16 15 29 29 15 30 30 14 31 31 19 20 20 32 33 34 33 34 34 35 36 37 36 37 37 21 38 38 22 39 39 23 40 40 23 41 41 22 42 42 103.8185 113.3649 113.3162 112.0271 121.1177 119.6431 119.2298 106.0881 111.3977 112.3167 108.8839 109.4408 107.2441 107.3456 112.3437 109.0348 108.156 107.9799 110.8347 108.4094 126.5433 114.795 118.6617 128.4703 107.4862 124.0435 109.4399 130.4685 120.0915 122.4349 121.2719 116.2917 113.1672 117.4893 129.3435 122.3346 116.4329 121.2325 117.1674 120.7339 122.0988 121.5679 119.0109 119.4212 121.6145 118.7031 119.6824 109.6659 113.5758 109.5518 108.1521 107.9436 107.7853 109.6694 113.0449 110.5265 108.0026 107.5001 107.9102 119.9699 119.6931 120.337 119.9685 118.7648 121.2667 120.2547 119.7603 119.985 120.269 119.7303 120.0007 119.8556 120.0586 120.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 17 17 17 18 18 18 6 6 6 18 18 18 6 6 6 17 17 17 11 11 11 28 28 28 7 7 28 28 12 12 10 10 3 3 3 24 24 24 25 25 25 11 11 13 13 9 9 13 13 9 9 11 11 1 1 8 8 5 5 9 9 1 1 5 5 8 8 29 29 10 10 30 30 12 12 20 20 12 12 19 19 16 16 38 38 16 16 39 39 19 19 40 40 20 20 41 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 12 12 6 6 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 11 11 11 11 10 10 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 8 10 5 16 7 24 25 7 24 25 32 33 34 32 33 34 35 36 37 35 36 37 6 26 27 6 26 27 2 8 2 8 9 14 1 16 4 26 27 4 26 27 4 26 27 1 10 1 10 2 4 2 4 15 29 15 29 5 14 5 14 15 30 15 30 19 20 19 20 14 31 14 31 13 31 13 31 21 38 21 38 22 39 22 39 23 40 23 40 23 41 23 41 22 42 22 42 21 42 21 179.9405 -0.0223 0.0207 -179.9241 -151.2583 85.5625 -33.189 79.6121 -43.5671 -162.3186 55.2048 -65.9213 173.5057 -175.0114 63.8625 -56.7105 -173.8115 65.6091 -55.4636 56.3794 -64.2 174.7273 -80.1782 39.4817 157.1735 98.6974 -141.6428 -23.951 -0.0487 -179.6134 -178.9288 1.5065 -0.005 -179.9613 -0.0099 179.9267 -177.3895 62.3382 -56.2657 -52.5833 -172.8556 68.5405 63.5586 -56.7137 -175.3176 -0.0558 179.9014 179.998 -0.0449 179.8575 -0.5723 -0.1982 179.372 0.0516 179.9934 -179.8992 0.0426 0.0179 179.9796 -179.9469 0.0147 179.9636 -0.015 0.0111 -179.9675 -0.2022 179.7824 179.8635 -0.1519 -0.0294 179.9533 -179.9684 0.0143 -0.0039 -179.9866 179.9744 -0.0083 179.9821 -0.0146 -0.0023 180.0009 -179.9813 -0.0088 0.0036 179.9761 0.004 -179.9888 -179.9993 0.008 -0.0066 179.9753 -179.9784 0.0035 -0.0069 -179.9874 179.9858 0.0053 0.0082 179.9887 -179.9736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.21149999999983 AuxInfo=1/0/N:17,18,23,21,22,15,19,20,13,14,7,6,16,8,10,9,11,12,4,5,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:42OO1NNN2CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s1s8;s5s9;s2s4s8;s1s5;s8;s10;s13s14;s12;s3;s3;s16;s16;s19;s20;s21s22;s6;s6;s7;s7;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.164880 0.000000 5.844998 4.579649 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4.649666 5.056144 6.370600 3.569497 5.987084 5.773394 7.236245 6.950782 6.441524 2.981775 2.657719 5.849513 7.800352 6.794299 8.524916 8.087329 0.000000 5.319130 2.780125 2.112029 2.762788 7.334303 1.104044 2.154459 4.337032 5.208365 6.537818 3.011764 6.712508 5.159097 7.112359 6.487730 7.464102 2.533938 3.387932 7.086016 8.844038 8.186553 9.741474 9.454603 1.792139 0.000000 4.918939 2.580642 2.750540 2.107700 7.064269 2.163335 1.102904 4.109126 4.924552 6.323667 2.657929 6.356234 5.081388 6.997090 6.437441 7.054320 3.892665 3.643374 6.602140 8.466047 7.690618 9.332942 8.995955 3.089629 2.433767 0.000000 4.342028 3.853185 2.747890 2.097736 6.649576 2.201466 1.104600 4.530167 4.860551 6.254546 3.345703 5.671865 5.799771 7.231345 7.008436 6.032516 4.193794 2.895532 5.299100 7.442346 6.217409 8.114576 7.586042 2.598812 3.083495 1.790532 0.000000 2.054937 3.232247 4.406313 1.023264 4.340700 3.135413 2.168891 2.590972 2.562516 3.933787 2.082773 3.470884 4.002091 4.996334 4.992512 4.148730 5.601451 4.784368 3.865408 5.560558 5.122814 6.491976 6.314260 3.022922 3.553713 2.966105 2.362169 0.000000 4.661074 2.461455 6.853631 4.021600 5.288377 5.577262 5.055483 2.144560 3.365945 3.895531 2.652948 5.604031 1.095134 3.466484 2.195908 7.000346 7.393864 7.983179 7.530752 8.049711 8.938910 9.376987 9.776674 5.885566 4.946772 4.942889 5.968749 4.517623 0.000000 4.471232 6.230841 9.902502 6.300814 2.892169 8.446055 7.758900 4.011115 3.450847 2.181513 5.517503 4.116224 3.471186 1.093284 2.199202 5.409230 10.690520 10.612396 6.628192 5.710659 7.854838 7.099023 8.062699 8.260938 8.178046 8.084280 8.279225 6.012794 4.383630 0.000000 5.259371 4.893324 9.129124 5.887413 4.713944 7.748878 7.173319 3.462489 3.863489 3.407381 4.690602 5.585573 2.171663 2.171927 1.094655 7.035457 9.711510 10.131686 7.976721 7.704733 9.343058 9.111087 9.852515 7.828780 7.205761 7.222372 7.948787 6.024730 2.517205 2.532543 0.000000 7.586922 4.616166 2.120287 4.931220 9.633237 2.690357 3.903811 6.556148 7.501027 8.824181 5.178419 8.979082 7.221655 9.324630 8.576072 9.640604 1.103768 3.398490 9.115431 11.026554 10.083599 11.832243 11.408557 3.371306 2.300958 3.816781 4.553366 5.727564 6.798942 10.383831 9.173671 0.000000 7.621238 5.633632 2.181169 5.315605 9.684295 2.839493 4.332490 7.105527 7.787783 9.083465 5.851173 8.902676 7.949397 9.753867 9.215715 9.353357 1.119961 2.797690 8.691556 10.687238 9.496400 11.344132 10.805673 2.941308 2.881184 4.662908 4.734069 5.863144 7.729819 10.781819 9.916734 1.800793 0.000000 8.450633 6.028687 2.120078 5.837138 10.639682 3.413824 4.553045 7.833794 8.619348 9.994591 6.411926 9.813242 8.676396 10.660681 10.036146 10.253527 1.105404 2.674129 9.502191 11.638815 10.277319 12.271996 11.652512 3.954279 3.570861 4.543147 4.813459 6.493831 8.351224 11.731296 10.719214 1.786619 1.797924 0.000000 7.747461 6.488462 2.120017 5.446810 10.046112 3.413143 4.079725 7.816671 8.283872 9.676657 6.461054 9.005818 8.944787 10.603087 10.246874 9.144836 2.672794 1.104782 8.149594 10.493621 8.696051 10.915284 10.098027 3.717541 4.214164 4.337373 3.752820 5.812908 8.873767 11.662021 11.098934 3.662520 3.117028 2.421156 0.000000 6.731710 6.161548 2.174407 4.822882 8.943503 2.827856 3.762786 7.072167 7.361466 8.681896 5.898367 7.890497 8.259815 9.671846 9.456602 7.969755 2.792743 1.120972 6.998950 9.272618 7.540373 9.680007 8.899686 2.566322 3.711140 4.429806 3.503692 4.997772 8.337454 10.686119 10.356586 3.811837 2.679222 3.119738 1.800728 0.000000 6.152155 5.611403 2.130338 4.091919 8.461371 2.703974 2.860885 6.534029 6.823262 8.196035 5.297224 7.368573 7.785439 9.222978 9.013948 7.455386 3.405954 1.104188 6.446787 8.806239 7.031638 9.235019 8.443711 2.879796 3.759792 3.382713 2.220582 4.277865 7.882518 10.260367 9.943788 4.231139 3.823816 3.666031 1.781414 1.799194 0.000000 2.509209 6.156633 6.397121 3.952657 4.068531 5.405405 4.665214 4.849555 3.919708 4.641884 4.939196 2.743624 6.179987 6.040505 6.674368 2.181334 7.657443 6.122413 1.094206 3.449753 2.177806 3.924384 3.442483 4.861261 6.099483 5.571047 4.215236 2.949029 6.990433 6.756704 7.767912 8.084694 7.699607 8.442018 7.095287 6.000536 5.381880 0.000000 4.114160 8.443077 10.241753 6.978383 2.654065 8.969271 8.221005 6.173515 4.768924 4.070961 7.217430 2.669668 6.841707 5.077194 6.392544 2.173067 11.346873 10.249147 3.443335 1.094537 3.924634 2.186229 3.448982 8.397748 9.298887 8.969751 8.116150 6.065083 7.929735 5.045629 7.248380 11.538190 11.287847 12.282616 11.287651 10.062385 9.614018 4.343031 0.000000 4.922769 8.594227 8.039523 6.317872 5.918983 7.338706 6.742347 7.347524 6.336906 6.828454 7.408618 4.683328 8.654081 8.235368 9.037748 3.443113 9.286327 7.354659 2.172478 3.925513 1.095238 3.442885 2.179489 6.693584 8.186327 7.656674 6.041735 5.362053 9.490966 8.790311 10.120542 9.915211 9.231035 9.920221 8.160833 7.064683 6.549012 2.506049 5.019864 0.000000 5.913397 10.366661 11.349109 8.553025 5.060494 10.260293 9.563289 8.291840 6.904427 6.463462 9.097994 4.648230 9.149291 7.567040 8.842259 3.442997 12.513045 11.037093 3.925344 2.170395 3.442683 1.095157 2.180903 9.584285 10.793221 10.404127 9.206510 7.548273 10.213845 7.563968 9.738172 12.896874 12.391833 13.350660 11.993418 10.737929 10.319930 5.019540 2.519089 4.348219 0.000000 6.214061 10.426687 10.421547 8.290359 6.294134 9.587822 8.963720 8.756349 7.508013 7.537126 9.172826 5.386530 9.886172 8.848085 9.929274 3.928047 11.629539 9.812071 3.440936 3.440618 2.180444 2.182048 1.095436 8.885591 10.330267 9.863019 8.368406 7.275560 10.858110 9.117857 10.944106 12.200304 11.505913 12.326101 10.647218 9.464247 9.037317 4.346898 4.355843 2.510892 2.513018 0.000000 0.2908297 0.1467891 0.0997867 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 12832 LenP2D= 39561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.19D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 257 257 257 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1010.26803623448 -1010.27293690452 -0.004900670047 -1010.18502229107 0.087914613450 -1010.34120407295 -0.156181781875 -1010.60882181756 -0.267617744611 -1010.66373976642 -0.054917948858 -1010.67072994839 -0.006990181969 -1010.67322421907 -0.002494270685 -1010.67351734492 -0.000293125843 -1010.67359840735 -0.000081062432 -1010.67361297288 -0.000014565532 -1010.67358043398 0.000032538896 -1010.67357935540 0.000001078580 -1010.67358110421 -0.000001748806 -1010.67358113061 -0.000000026400 -1010.67358119866 -0.000000068052 -1010.67358120651 -0.000000007844 -1010.67358120701 -0.000000000509 -1010.67358120704 -0.000000000023 -1010.67358120707 -0.000000000028 -1010.67358121 20 1.007401984266e+03 -5.998851472677e+03 2.158395608003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645359. IVT= 237858 IEndB= 237858 NGot= 2818572288 MDV= 2168659350 LenX= 2168659350 LenY= 2168587085 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.12264544e-01 1.47959682e+00 6.75071951e-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 8 8 7 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 -0.034299269 0.016980047 0.002068850 -0.032229169 -0.013433119 -0.011644060 -0.008290334 0.002963512 -0.000545227 0.015259205 -0.020226862 -0.004272871 0.027103653 0.007474053 -0.000972120 -0.008517277 -0.009553934 -0.002097310 0.003233264 -0.007753076 0.004180062 0.016475174 0.000795883 0.004217801 -0.027420087 -0.023614164 0.001284179 0.004954847 -0.038493409 -0.001437613 -0.011427953 0.029418630 0.013496654 0.038543444 0.032094381 -0.000623074 -0.009305345 -0.009880549 -0.000722962 0.006761219 -0.006633649 -0.000240111 0.009405957 -0.004105261 -0.000579104 0.001784847 -0.004292981 -0.000202573 -0.009302479 -0.004790479 -0.004457396 -0.015418365 0.000902060 0.005530266 -0.015190626 0.010972051 0.000926665 0.017895710 -0.001932196 -0.000476463 -0.006925178 0.004952295 0.000412054 0.008825721 -0.001154711 -0.000222719 0.003970275 0.014136087 0.000105400 0.013643608 0.009884741 0.000643711 -0.001496978 -0.003659431 -0.003349991 -0.005716153 -0.001255956 -0.002376301 -0.004687612 0.006385569 0.004870033 0.005302529 0.000162082 -0.000674985 -0.006454948 0.002058540 -0.000686578 0.006275266 -0.000900307 -0.000194563 0.000197174 -0.004878108 0.000087794 0.001574247 -0.004199655 -0.004286202 0.009885878 0.011423097 -0.003135539 -0.004788234 0.003001843 0.002087078 -0.004171894 0.003539316 -0.002807358 0.012597213 0.008784902 0.002968469 0.002239331 -0.004458982 0.003931565 -0.003646883 -0.005429040 -0.000662158 -0.000229427 -0.006850201 -0.000143435 -0.004459874 0.004361750 0.000132908 0.006070457 0.000850135 -0.000162484 0.001979064 0.006355093 0.000029706 0.038543444 0.010794038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1010.70264859667 -1010.70275646292 -0.000107866253 -1010.70275577489 0.000000688034 -1010.70267783826 0.000077936627 -1010.70267563175 0.000002206511 -1010.70267842250 -0.000002790754 -1010.70267838561 0.000000036889 -1010.70267843129 -0.000000045673 -1010.70267843216 -0.000000000877 -1010.70267843236 -0.000000000197 -1010.70267843240 -0.000000000043 -1010.70267843 11 1.005744608091e+03 -5.885192698198e+03 2.102762438151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645359. IVT= 237858 IEndB= 237858 NGot= 2818572288 MDV= 2168659350 LenX= 2168659350 LenY= 2168587085 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13240 0.85923 0.95099 0.92071 1.07036 1.09933 1.24133 0.29002 0.29516 0.46547 1.13251 0.85920 0.97081 0.86241 1.10659 1.21613 1.05509 0.28562 0.39505 0.39869 1.15936 0.83100 0.83018 0.72130 0.93153 0.94110 1.14421 0.09858 0.09175 0.33840 1.15916 0.83113 0.82298 0.72075 0.98770 0.97267 1.15006 0.17797 0.10998 0.46290 1.15980 0.83022 0.88835 0.77895 1.11331 0.91293 0.88690 0.28117 -0.07678 0.27644 1.17436 0.81421 0.73465 0.61550 0.83411 0.90832 0.88133 0.06233 0.17664 0.12863 1.17433 0.81421 0.73583 0.62375 0.81332 0.91083 0.90643 0.09382 0.18477 0.13179 1.17430 0.81381 0.74703 0.50874 0.88955 0.91983 0.81539 -0.09580 -0.12714 0.21731 1.17436 0.81368 0.76601 0.36375 0.97462 0.73885 0.84722 -0.05740 0.01993 0.20499 1.17432 0.81391 0.76312 0.37849 0.84334 0.92898 0.83632 0.07673 -0.06342 0.21677 1.17449 0.81392 0.78530 0.24272 0.89083 0.85070 0.75772 0.06379 0.09889 0.17011 1.17455 0.81375 0.79072 0.35198 0.72080 0.94747 0.82568 0.12310 -0.04500 0.20045 1.17440 0.81398 0.75402 0.58843 0.95433 0.90421 0.74331 0.12039 0.10123 0.20976 1.17438 0.81407 0.75311 0.56397 0.94582 0.90317 0.76289 0.11718 0.08443 0.22432 1.17440 0.81414 0.75386 0.52929 0.90206 0.93723 0.77015 -0.06567 0.15210 0.24167 1.17431 0.81387 0.75261 0.47534 0.92616 0.88884 0.80865 -0.23330 -0.11845 0.19618 1.17431 0.81435 0.73472 0.68458 0.85317 0.94727 0.87062 0.14354 0.23291 0.16307 1.17430 0.81434 0.73436 0.68658 0.94043 0.80309 0.92988 0.22877 0.09797 0.20753 1.17438 0.81400 0.75254 0.55729 0.94403 0.90658 0.76001 0.17911 0.03200 0.22752 1.17439 0.81399 0.75472 0.56569 0.91050 0.94438 0.75267 0.10097 0.12674 0.21923 1.17441 0.81413 0.75483 0.52973 0.91836 0.92586 0.76244 0.00479 0.10489 0.23771 1.17441 0.81413 0.75480 0.53182 0.94183 0.90571 0.75890 0.15530 -0.04048 0.22841 1.17444 0.81415 0.75842 0.53002 0.91482 0.92989 0.75011 0.01190 0.12130 0.22675 0.51117 0.31241 0.51368 0.23060 0.50791 0.23160 0.51682 0.27145 0.48857 0.16680 0.50705 0.21110 0.51175 0.22792 0.51450 0.24971 0.51333 0.24993 0.50936 0.30382 0.51325 0.26663 0.51319 0.25948 0.50823 0.30393 0.51573 0.26728 0.51465 0.24246 0.51124 0.21602 0.51538 0.25252 0.51511 0.24992 0.51508 0.24943 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 O O N 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 -0.325004 -0.282097 -0.087416 -0.395300 -0.051299 -0.330086 -0.389078 0.136972 0.153992 0.031429 0.151539 0.096496 -0.364057 -0.343329 -0.209230 0.315791 -0.618517 -0.617254 -0.347467 -0.363284 -0.227156 -0.224841 -0.231789 0.176418 0.255721 0.260492 0.211730 0.344634 0.281849 0.260333 0.235792 0.236738 0.186823 0.220119 0.227335 0.187840 0.216986 0.242885 0.272746 0.232099 0.234964 0.235480 0.00000 1.00611780e+00 1.49473836e+00 -2.01541694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5573 3.7992 -0.5123 4.6083 -133.4016 -117.1648 -139.6152 -5.7560 4.8503 5.8065 -3.3410 12.8957 -9.5547 -5.7560 4.8503 5.8065 93.0892 -52.2178 -25.8921 54.8119 73.2880 -38.2195 -6.3606 -20.1584 -8.9258 7.7016 -8564.7172 -4069.9123 -392.5618 -19.3382 5.2915 -30.3117 -66.8818 -170.8445 -257.1632 -2081.4846 -1671.9046 -876.7245 -47.0126 -31.6502 -47.2013 0 -1010.7026784 8.213E-9 2.407E-5 -2.4839828,9.5876687,-7.1036859,-4.2794564,3.6060754,4.3169678 C01 [X(C18H19N3O2)] 1.0061178 1.4947384 -0.2015417 @ -0.000062427 -0.000096261 -0.000018320 -0.000032175 -0.000013748 -0.000002520 -0.000021798 -0.000005946 0.000030357 -0.000009037 0.000014335 -0.000093226 -0.000023163 -0.000028232 -0.000020609 0.000014399 -0.000023525 0.000005342 0.000014613 0.000004979 0.000004200 -0.000027004 -0.000023183 -0.000015974 -0.000010391 0.000144171 0.000037351 0.000054667 -0.000034787 -0.000010387 0.000050136 0.000006904 0.000043061 0.000051096 0.000042904 0.000019648 -0.000014500 0.000027731 -0.000000930 -0.000008421 -0.000007034 0.000006663 0.000019165 -0.000006999 -0.000000441 0.000000813 -0.000013452 -0.000003189 -0.000013340 0.000001499 -0.000018098 -0.000001207 0.000034149 0.000022182 -0.000010216 0.000009308 0.000000612 -0.000000970 -0.000007327 0.000000492 0.000006576 -0.000004218 -0.000002753 -0.000000414 0.000006358 -0.000000713 0.000004910 0.000003398 -0.000002091 0.000006127 0.000002153 -0.000010077 -0.000003507 -0.000007324 0.000002414 -0.000003643 -0.000002648 0.000013498 -0.000002353 0.000011602 -0.000006734 0.000005111 -0.000009642 0.000045791 0.000002852 -0.000009002 -0.000000919 0.000000985 -0.000000665 -0.000000295 -0.000008257 -0.000002205 0.000000708 0.000003550 -0.000001796 0.000001198 0.000003657 -0.000001657 -0.000006538 0.000002532 0.000003593 0.000000952 -0.000001636 -0.000002482 -0.000006068 0.000008369 0.000003674 -0.000002628 0.000003497 -0.000006322 -0.000000819 -0.000000613 -0.000001980 -0.000003792 0.000001281 -0.000001542 -0.000001816 -0.000003222 0.000000456 -0.000000933 0.000003124 -0.000005456 -0.000003151 0.000000837 0.000000219 -0.000001446 290.21149999999983 AuxInfo=1/0/N:17,18,23,21,22,15,19,20,13,14,7,6,16,8,10,9,11,12,4,5,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:42OO1NNN2CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s1s8;s5s9;s2s4s8;s1s5;s8;s10;s13s14;s12;s3;s3;s16;s16;s19;s20;s21s22;s6;s6;s7;s7;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000154360 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.21149999999983 0 1 AuxInfo=1/0/N:17,18,23,21,22,15,19,20,13,14,7,6,16,8,10,9,11,12,4,5,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:42OO1NNN2CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s1s8;s5s9;s2s4s8;s1s5;s8;s10;s13s14;s12;s3;s3;s16;s16;s19;s20;s21s22;s6;s6;s7;s7;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25813.inp" -scrdir="/scratch/" chk=000154360-Freq.chk nprocshared=8 mem=21GB #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 000154360 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 16 16 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000031 0.069756 0.026610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.660152e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.9829539356 268 628 268 82 82 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 42 42 42 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 0 290.21149999999983 AuxInfo=1/0/N:17,18,23,21,22,15,19,20,13,14,7,6,16,8,10,9,11,12,4,5,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:42OO1NNN2CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s1s8;s5s9;s2s4s8;s1s5;s8;s10;s13s14;s12;s3;s3;s16;s16;s19;s20;s21s22;s6;s6;s7;s7;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.453658 0.000000 6.391694 4.488661 0.000000 2.881320 2.327687 3.810165 0.000000 2.320825 6.052212 8.628825 5.040772 0.000000 5.052431 3.346779 1.478278 2.512113 7.231220 0.000000 4.214216 2.831670 2.503213 1.472068 6.457212 1.551516 0.000000 2.542529 2.426926 5.990693 2.455949 3.668021 4.581961 3.837502 0.000000 1.417011 3.736128 6.653557 2.959835 2.319091 5.229689 4.430801 1.406180 0.000000 2.290254 4.925277 8.052017 4.382974 1.417664 6.612332 5.853912 2.498690 1.423176 0.000000 3.187498 1.273169 4.588931 1.381961 4.913524 3.253686 2.485856 1.508384 2.603545 3.915848 0.000000 1.453899 5.805276 7.759146 4.333979 1.325268 6.434939 5.639593 3.643987 2.259621 2.192576 4.562641 0.000000 3.750195 2.854590 7.002688 3.744597 4.196229 5.628028 5.002274 1.419718 2.380629 2.800441 2.518947 4.570390 0.000000 3.625644 5.161634 8.828099 5.229435 2.567607 7.377985 6.680567 2.917855 2.454748 1.410007 4.424302 3.576902 2.471835 0.000000 4.165456 4.272950 8.337267 4.941273 3.783168 6.925523 6.292209 2.486280 2.769182 2.409779 3.844641 4.549305 1.418397 1.413723 0.000000 2.489985 6.933445 8.196356 5.135181 2.517114 7.002562 6.239585 4.961983 3.634461 3.631407 5.662091 1.458828 5.992532 4.986259 6.006498 0.000000 7.503676 5.130673 1.476594 4.938410 9.644353 2.469207 3.778158 6.842309 7.624121 8.978346 5.463950 8.862452 7.681628 9.628498 9.019148 9.366259 0.000000 6.691697 5.666551 1.475356 4.462719 8.977135 2.467483 3.181906 6.820610 7.237086 8.617943 5.519798 7.948228 7.984751 9.562637 9.253840 8.123126 2.447669 0.000000 2.876081 6.986315 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4.648230 9.149292 7.567041 8.842260 3.442997 12.513045 11.037092 3.925344 2.170395 3.442683 1.095157 2.180903 9.584284 10.793221 10.404127 9.206510 7.548273 10.213845 7.563968 9.738172 12.896874 12.391832 13.350661 11.993418 10.737929 10.319930 5.019540 2.519089 4.348219 0.000000 6.214062 10.426687 10.421548 8.290360 6.294135 9.587822 8.963720 8.756349 7.508014 7.537126 9.172826 5.386531 9.886173 8.848086 9.929274 3.928047 11.629539 9.812070 3.440936 3.440618 2.180444 2.182048 1.095436 8.885591 10.330268 9.863019 8.368406 7.275560 10.858110 9.117858 10.944106 12.200304 11.505913 12.326101 10.647217 9.464247 9.037317 4.346898 4.355844 2.510892 2.513017 0.000000 C18H19N3O2 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 0 290.21149999999983 AuxInfo=1/0/N:17,18,23,21,22,15,19,20,13,14,7,6,16,8,10,9,11,12,4,5,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:42OO1NNN2CCC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s1s8;s5s9;s2s4s8;s1s5;s8;s10;s13s14;s12;s3;s3;s16;s16;s19;s20;s21s22;s6;s6;s7;s7;s4;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2908297 0.1467892 0.0997867 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= 15576 NPrTT= 79941 LenC2= 12832 LenP2D= 39561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.19D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 257 257 257 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1010.31640038121 -1010.30157167998 0.014828701225 -1010.22020523589 0.081366444090 -1010.37184158113 -0.151636345241 -1010.63989957875 -0.268057997620 -1010.69139742412 -0.051497845364 -1010.69966049338 -0.008263069260 -1010.70230047841 -0.002639985032 -1010.70262428233 -0.000323803916 -1010.70269685097 -0.000072568642 -1010.70271270551 -0.000015854544 -1010.70266829980 0.000044405708 -1010.70266587845 0.000002421355 -1010.70266902005 -0.000003141605 -1010.70266902343 -0.000000003373 -1010.70266908060 -0.000000057176 -1010.70266909102 -0.000000010420 -1010.70266909202 -0.000000000995 -1010.70266909206 -0.000000000038 -1010.70266909203 0.000000000030 -1010.70266909 20 1.005744610681e+03 -5.885192719770e+03 2.102762486061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645803. IVT= 238302 IEndB= 238302 NGot= 2818572288 MDV= 2168658906 LenX= 2168658906 LenY= 2168586641 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419995. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 8.31D+02 1.87D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.28D+02 2.54D+00. 126 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.19D+00 1.22D-01. 126 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 8.19D-04 2.02D-03. 89 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.05D-07 3.08D-05. 14 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 9.89D-12 3.01D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.64D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 609 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.488 -36.600 321.441 12.379 12.506 111.457 518.242 -74.309 640.940 41.168 37.681 178.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3051.500S Fri Sep 1 04:56:07 2017 -18.85251 -18.72858 -14.02406 -14.02363 -13.98735 -10.01419 -10.00265 -9.98521 -9.95665 -9.94627 -9.93907 -9.92954 -9.92789 -9.92776 -9.92728 -9.92623 -9.92560 -9.92482 -9.92185 -9.92079 -9.91464 -9.91048 -9.90664 -1.04380 -0.94211 -0.87306 -0.84368 -0.82946 -0.80625 -0.79166 -0.72639 -0.71143 -0.69519 -0.67944 -0.67435 -0.63435 -0.61214 -0.60154 -0.58437 -0.56668 -0.55565 -0.54253 -0.53581 -0.51612 -0.49223 -0.48429 -0.47612 -0.45228 -0.44407 -0.43508 -0.42695 -0.41923 -0.41642 -0.41429 -0.40675 -0.39593 -0.39260 -0.38690 -0.37699 -0.37092 -0.36633 -0.35299 -0.35129 -0.34236 -0.33641 -0.33249 -0.33107 -0.32769 -0.32354 -0.32008 -0.31885 -0.31582 -0.30368 -0.29518 -0.26184 -0.25522 -0.24650 -0.23343 -0.21814 -0.21357 -0.20363 -0.15775 -0.10305 -0.07188 -0.05618 -0.03831 -0.00560 0.02021 0.03356 0.07048 0.07561 0.08053 0.09208 0.09313 0.10658 0.10693 0.11225 0.11732 0.11931 0.12360 0.12729 0.13157 0.13572 0.13817 0.14132 0.14648 0.15035 0.15266 0.16556 0.16793 0.17204 0.18006 0.19017 0.19395 0.19521 0.19814 0.20863 0.21307 0.21351 0.21931 0.22695 0.22885 0.23454 0.23554 0.24091 0.24905 0.25676 0.25821 0.26187 0.26628 0.27257 0.28550 0.28717 0.29174 0.30447 0.30954 0.31317 0.31617 0.31717 0.32448 0.33269 0.33345 0.33941 0.34412 0.34612 0.34993 0.35718 0.36286 0.36402 0.36853 0.37055 0.37189 0.37429 0.37756 0.38260 0.38854 0.39190 0.39369 0.40296 0.40703 0.41203 0.41661 0.42712 0.43584 0.44021 0.44848 0.45229 0.46146 0.46794 0.47707 0.48592 0.49750 0.51148 0.53684 0.54416 0.55309 0.55377 0.56490 0.59218 0.59426 0.59943 0.60392 0.61967 0.62911 0.63968 0.64762 0.65391 0.66073 0.67010 0.68518 0.69868 0.72938 0.73275 0.76051 0.76979 0.77954 0.78793 0.80668 0.82888 0.83437 0.84575 0.87650 0.88659 0.89859 0.91033 0.92128 0.93188 0.94085 0.94575 0.95214 0.97648 0.98479 0.98727 1.00230 1.02046 1.03105 1.03549 1.04811 1.06830 1.07875 1.08723 1.09934 1.11517 1.11734 1.12811 1.14287 1.15326 1.16734 1.17523 1.18827 1.20992 1.23449 1.24517 1.25420 1.27928 1.30762 1.33500 1.35138 1.43725 1.45782 1.46839 1.49270 1.52623 1.72415 1.78185 22.25742 22.37550 22.47436 22.50647 22.51822 22.53695 22.56234 22.56807 22.58331 22.59387 22.59937 22.64079 22.64914 22.66386 22.66828 22.68443 22.75797 22.77284 31.50706 31.52415 31.54010 41.51807 41.57563 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 O O N 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 -0.325014 -0.282119 -0.087428 -0.395297 -0.051324 -0.329941 -0.389150 0.136983 0.153951 0.031476 0.151617 0.096488 -0.364068 -0.343325 -0.209236 0.315776 -0.618579 -0.617210 -0.347499 -0.363267 -0.227104 -0.224826 -0.231793 0.176398 0.255704 0.260497 0.211734 0.344625 0.281835 0.260342 0.235793 0.236742 0.186831 0.220129 0.227315 0.187813 0.216967 0.242898 0.272743 0.232084 0.234955 0.235484 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 O O N N N C C C C C C C C C C C C C C C C C C -0.325014 -0.282119 -0.087428 -0.050673 -0.051324 0.102161 0.083080 0.136983 0.153951 0.031476 0.151617 0.096488 -0.082233 -0.082982 0.026557 0.315776 0.025124 0.014885 -0.104601 -0.090524 0.004980 0.010129 0.003692 0.00000 1.03662307e+00 -1.43651019e+00 3.86053001e-01 2.91487542e+02 -3.65996323e+01 3.21440565e+02 1.23786625e+01 1.25063800e+01 1.11456565e+02 -7.9942 -3.0523 -0.0007 -0.0005 -0.0005 3.4436 11.3609 22.7383 29.7383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4181 22.4769 29.7240 45.4412 57.3625 66.9753 74.7671 94.9713 129.0375 141.8275 179.9917 190.3709 214.5170 233.8552 245.9557 260.2569 278.3795 301.3805 318.4710 332.0014 350.1582 384.4113 401.4596 414.1087 428.8090 469.1804 493.0233 508.9365 545.6676 569.4791 589.2075 613.4409 621.1738 634.9005 677.0983 689.3199 696.4507 724.8434 740.2024 746.0747 782.7031 803.6902 818.5807 825.7433 838.0304 846.8380 856.0155 939.3206 939.9433 954.6292 962.2496 988.0477 988.8284 994.8161 1005.7637 1016.9802 1027.6144 1033.4561 1035.3318 1051.3627 1066.1067 1075.9967 1085.4293 1091.6284 1138.3080 1143.9062 1161.7004 1175.5396 1186.5183 1188.9793 1203.2506 1231.8302 1262.6048 1269.7315 1275.0532 1289.4369 1302.3666 1320.5029 1328.4807 1372.6006 1385.7585 1388.3746 1410.7857 1419.1641 1438.9748 1440.1785 1450.2063 1462.3480 1465.7905 1468.0319 1471.4587 1475.4780 1480.1737 1486.3270 1518.9270 1551.2037 1584.3510 1591.1544 1610.9954 1617.9838 1627.1098 2843.0257 2847.1967 2865.8153 3018.1186 3019.6828 3023.9802 3053.7660 3077.8901 3083.1186 3093.1307 3133.1827 3143.8805 3146.9129 3156.6759 3163.9139 3166.2920 3174.9622 3180.6230 3512.9808 2.7759 3.9234 4.1324 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