Gaussian 09 GINC-KIMIK2133 CBGUSER 000029285 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.27099999999984 0 1 AuxInfo=1/0/N:20,21,5,4,7,18,19,6,15,9,16,17,14,8,12,10,13,11,2,3,1/E:(1,2)/CRV:6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:45SN2NCCCCC3CC3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8s9;s1s8;s11;s2s12;s1;s12;s13;s3s14;s15;s16s18;s3;s3;s4;s4;s6;s6;s5;s5;s7;s7;s9;s9;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3745.inp" -scrdir="/scratch/" chk=000029285.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029285 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 11 14 10 13 17 20 21 5 6 22 23 7 26 27 8 24 25 9 28 29 10 11 10 30 31 12 13 15 16 17 32 33 18 34 19 35 36 37 19 38 39 40 41 42 43 44 45 1.8249 1.807 1.3597 1.3446 1.4599 1.4634 1.4634 1.5281 1.5288 1.0971 1.0977 1.5282 1.0972 1.0971 1.5039 1.0904 1.0986 1.5277 1.0974 1.0971 1.3922 1.3975 1.5055 1.0964 1.0979 1.4002 1.4051 1.4058 1.3924 1.5235 1.0926 1.0957 1.3918 1.0852 1.3969 1.0885 1.0979 1.0987 1.389 1.0857 1.086 1.0962 1.0972 1.0943 1.0961 1.0958 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 11 10 17 17 20 5 5 5 6 6 22 4 4 4 7 7 26 4 4 4 8 8 24 5 5 5 9 9 28 6 6 10 7 7 7 10 10 30 2 2 8 1 1 8 11 11 13 2 2 12 1 1 1 17 17 32 12 12 18 13 13 19 3 3 3 14 14 36 15 15 19 16 16 18 3 3 3 40 40 41 3 3 3 43 43 44 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 13 20 21 21 6 22 23 22 23 23 7 26 27 26 27 27 8 24 25 24 25 25 9 28 29 28 29 29 10 11 11 10 30 31 30 31 31 8 9 9 8 12 12 13 15 15 12 16 16 17 32 33 32 33 33 18 34 34 19 35 35 14 36 37 36 37 37 19 38 38 18 39 39 40 41 42 41 42 42 43 44 45 44 45 45 100.4077 119.505 110.5458 110.5551 110.3508 113.9687 110.1354 107.1639 110.7042 108.0084 106.5018 114.8897 108.0884 109.5928 108.0946 109.5798 106.2211 113.0407 107.0917 109.938 114.5332 108.139 103.66 113.7595 107.3362 110.031 107.9912 110.7658 106.6275 122.7267 120.1662 117.1069 113.0767 111.2754 108.037 109.8158 108.3303 105.9987 122.8355 115.4919 121.6726 119.987 119.0302 120.9708 117.8833 121.7647 120.3521 121.6976 120.1578 118.1446 110.3403 105.8906 109.2934 112.2202 110.6059 108.3414 120.4125 123.543 116.0445 121.6148 119.7873 118.5979 109.849 109.1333 110.7983 109.1367 110.4145 107.4536 119.5218 120.2719 120.2062 119.9542 119.9373 120.1085 112.6021 110.2892 111.9819 107.4585 109.4928 104.6212 112.1875 110.5854 110.6134 108.363 108.3764 106.5126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 13 13 10 10 20 20 20 21 21 21 17 17 17 21 21 21 17 17 17 20 20 20 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 4 4 24 24 25 25 5 5 5 28 28 28 29 29 29 6 6 11 11 6 6 10 10 7 7 30 30 31 31 1 1 8 8 11 11 15 15 11 11 13 13 2 2 12 12 1 1 1 32 32 32 33 33 33 12 12 34 34 13 13 35 35 15 15 38 38 1 1 1 1 1 2 2 2 2 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 11 11 14 14 14 10 10 13 13 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 12 17 32 33 8 9 12 16 14 36 37 14 36 37 40 41 42 40 41 42 43 44 45 43 44 45 7 26 27 7 26 27 7 26 27 8 24 25 8 24 25 8 24 25 9 28 29 9 28 29 9 28 29 10 11 10 11 10 11 10 30 31 10 30 31 10 30 31 2 9 2 9 1 12 1 12 2 8 2 8 2 8 13 15 13 15 2 16 2 16 18 34 18 34 19 35 19 35 3 36 37 3 36 37 3 36 37 19 38 19 38 18 39 18 39 16 39 16 39 -91.2513 89.9968 179.9995 -58.3408 58.1661 -0.194 179.7945 -0.0425 179.9968 -58.4897 -178.1031 63.7733 179.0182 59.4047 -58.7189 -50.1538 -170.1788 73.752 72.4578 -47.5672 -163.6364 62.2682 -58.8371 -176.5896 -60.338 178.5567 60.8042 65.4527 -173.768 -58.4153 -59.6538 61.1255 176.4783 -175.1138 -54.3345 61.0183 -79.1194 153.807 41.8221 45.684 -81.3896 166.6255 161.9261 34.8525 -77.1324 -65.6448 174.9521 59.302 173.5793 54.1763 -61.4738 58.2301 -61.1729 -176.8231 63.266 -116.9159 -173.6958 6.1224 -58.6907 121.1274 80.0224 -44.1258 -160.0931 -160.9476 74.9043 -41.063 -44.5306 -168.6787 75.354 -179.8116 0.2006 0.365 -179.6228 1.1355 179.8628 -179.0364 -0.3091 116.0542 -63.9572 -119.003 60.9856 -3.6622 176.3265 178.8344 -1.1157 0.0951 -179.855 0.0886 -179.9499 -179.9605 0.001 179.951 -0.0388 0.0021 -179.9877 179.9583 -0.0261 -0.0038 -179.9882 -179.9752 -60.3638 57.5343 62.1935 -178.1952 -60.297 -58.921 60.6904 178.5885 -0.0024 179.9971 179.9882 -0.0123 0.0036 -179.9896 179.9882 -0.005 -0.0004 179.9928 -179.9999 -0.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 270 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 45 45 45 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= 15931 NPrTT= 79118 LenC2= 13866 LenP2D= 42909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.75D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00201 0.00301 0.00343 0.00520 0.00568 0.00629 0.00966 0.00987 0.01146 0.01527 0.01682 0.01955 0.01969 0.02050 0.02107 0.02154 0.02164 0.02185 0.02187 0.02218 0.02294 0.02382 0.02643 0.02835 0.03114 0.03917 0.04268 0.04499 0.04608 0.04717 0.04766 0.05008 0.05021 0.05391 0.05581 0.05964 0.06505 0.07032 0.07058 0.07240 0.07292 0.07520 0.08125 0.08604 0.08668 0.08871 0.09095 0.09507 0.09614 0.10091 0.10350 0.12168 0.12538 0.12578 0.12892 0.13232 0.14107 0.15369 0.15698 0.15763 0.15792 0.15992 0.16026 0.16109 0.16131 0.16190 0.16571 0.17229 0.18419 0.18639 0.20501 0.21368 0.21958 0.22104 0.22643 0.23156 0.24032 0.24481 0.24669 0.24806 0.24893 0.25316 0.27833 0.28442 0.29081 0.29763 0.29908 0.30835 0.31334 0.32598 0.33351 0.33632 0.33842 0.33867 0.33918 0.33938 0.33986 0.33993 0.34007 0.34032 0.34052 0.34095 0.34130 0.34168 0.34191 0.34229 0.34342 0.34517 0.34763 0.34960 0.35025 0.35270 0.35289 0.35331 0.36345 0.36631 0.37923 0.38887 0.41334 0.42005 0.44350 0.45402 0.45802 0.45897 0.47248 0.50649 0.51637 0.54802 RFO step: Lambda=-1.17676416D-07. 1 2 3 0.00177709 0.00000185 0.00000000 0.00000074 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 3.50444 3.61971 2.54653 2.62235 2.79716 2.79128 2.79060 2.92262 2.94713 2.09362 2.09350 2.92291 2.09509 2.09909 2.86835 2.08500 2.09667 2.94235 2.09344 2.09396 2.74982 2.65839 2.87190 2.09706 2.08460 2.73131 2.73686 2.70677 2.70356 2.90952 2.08095 2.07974 2.64215 2.07022 2.64008 2.06803 2.09052 2.11657 2.70224 2.07074 2.07027 2.11689 2.08713 2.08481 2.11574 2.08684 2.08817 1.75158 2.07194 1.97687 1.97689 1.95581 1.99539 1.92244 1.89005 1.90550 1.88614 1.85904 2.01442 1.90056 1.89325 1.89982 1.89396 1.85541 1.98708 1.90432 1.89096 1.89426 1.91390 1.86983 2.00072 1.88927 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0.00020 0.00020 0.00028 -0.00006 -0.00006 0.00001 -0.00077 -0.00078 -0.00074 -0.00062 -0.00063 -0.00059 0.00001 -0.00007 -0.00003 0.00005 -0.00002 0.00001 0.00006 -0.00002 0.00002 -0.00005 -0.00009 -0.00002 -0.00017 -0.00021 -0.00014 -0.00008 -0.00012 -0.00005 -0.00005 -0.00008 -0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00004 0.00021 0.00031 0.00021 0.00030 0.00019 0.00029 -0.00001 -0.00006 0.00002 0.00000 -0.00005 0.00003 -0.00005 -0.00010 -0.00002 -0.00002 -0.00024 -0.00011 -0.00033 0.00020 0.00008 0.00030 0.00018 0.00000 0.00020 0.00008 0.00028 0.00001 0.00021 -0.00026 -0.00017 -0.00014 -0.00005 0.00003 0.00003 -0.00005 -0.00005 -0.00010 -0.00025 0.00000 -0.00016 0.00009 0.00004 0.00010 0.00004 0.00000 -0.00015 -0.00008 -0.00008 -0.00024 -0.00016 -0.00026 -0.00042 -0.00034 0.00002 0.00002 0.00018 0.00018 -0.00008 -0.00002 -0.00002 0.00004 0.00002 -0.00004 0.00002 -0.00004 -0.00020 -0.00028 0.00010 -0.00006 0.00000 0.00003 0.00019 0.00007 -0.00005 -0.00003 0.00000 0.00007 0.00002 -0.00005 -0.00011 -0.00002 0.00002 0.00003 0.00001 -0.00003 -0.00006 0.00009 0.00001 -0.00004 0.00000 -0.00023 -0.00007 -0.00009 -0.00002 -0.00009 -0.00003 0.00005 0.00006 -0.00002 0.00003 0.00001 0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00004 0.00004 0.00002 -0.00001 -0.00002 0.00013 0.00004 -0.00013 -0.00012 0.00006 0.00003 -0.00009 0.00005 -0.00003 0.00006 -0.00003 0.00000 -0.00007 0.00010 -0.00004 0.00005 -0.00006 -0.00018 0.00004 0.00009 0.00026 -0.00007 -0.00014 0.00010 -0.00004 -0.00008 0.00007 0.00002 -0.00008 -0.00007 0.00007 -0.00001 -0.00009 0.00008 0.00004 0.00005 0.00003 -0.00012 -0.00007 0.00003 0.00003 0.00013 -0.00012 0.00000 0.00010 -0.00025 0.00015 -0.00006 0.00012 -0.00006 0.00019 0.00009 -0.00009 -0.00011 0.00000 -0.00008 -0.00009 0.00003 0.00006 0.00000 0.00006 -0.00005 -0.00013 -0.00011 -0.00006 0.00001 0.00032 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00012 0.00018 -0.00002 0.00006 -0.00015 0.00009 0.00003 0.00006 -0.00014 0.00002 -0.00006 0.00142 0.00110 -0.00112 -0.00109 -0.00118 -0.00007 -0.00030 0.00010 0.00036 0.00142 0.00156 0.00169 0.00156 0.00170 0.00183 0.00140 0.00149 0.00164 0.00117 0.00126 0.00141 -0.00177 -0.00166 -0.00164 -0.00153 -0.00143 -0.00140 -0.00015 -0.00025 -0.00030 -0.00007 -0.00018 -0.00023 -0.00002 -0.00013 -0.00017 -0.00025 -0.00048 -0.00039 -0.00035 -0.00059 -0.00050 -0.00037 -0.00060 -0.00051 0.00037 0.00024 0.00040 0.00048 0.00036 0.00051 0.00054 0.00041 0.00057 0.00023 0.00025 0.00034 0.00037 0.00028 0.00031 -0.00018 -0.00025 -0.00018 -0.00011 -0.00019 -0.00011 -0.00015 -0.00023 -0.00015 -0.00017 0.00006 -0.00020 0.00003 0.00010 0.00042 0.00013 0.00045 0.00006 -0.00016 0.00015 -0.00007 0.00005 -0.00017 -0.00009 -0.00027 -0.00042 -0.00059 0.00014 -0.00013 0.00030 0.00004 0.00014 -0.00023 -0.00004 -0.00041 -0.00023 -0.00016 0.00002 0.00009 0.00090 0.00069 0.00085 0.00074 0.00053 0.00069 0.00092 0.00071 0.00087 -0.00002 -0.00011 0.00036 0.00027 -0.00008 0.00016 -0.00016 0.00008 0.00008 -0.00016 0.00017 -0.00007 3.50424 3.61944 2.54663 2.62228 2.79716 2.79131 2.79079 2.92269 2.94708 2.09359 2.09350 2.92298 2.09511 2.09905 2.86823 2.08499 2.09670 2.94237 2.09346 2.09393 2.74977 2.65847 2.87191 2.09702 2.08460 2.73108 2.73679 2.70668 2.70354 2.90943 2.08092 2.07979 2.64221 2.07020 2.64011 2.06804 2.09056 2.11659 2.70227 2.07074 2.07027 2.11684 2.08718 2.08485 2.11576 2.08683 2.08815 1.75172 2.07199 1.97674 1.97677 1.95587 1.99542 1.92236 1.89010 1.90548 1.88620 1.85901 2.01442 1.90049 1.89335 1.89978 1.89401 1.85535 1.98691 1.90435 1.89105 1.89452 1.91383 1.86969 2.00082 1.88923 1.92266 1.88446 1.90367 1.85718 2.07755 2.15168 2.05393 1.98839 1.89678 1.91391 1.92912 1.85587 1.87645 2.15628 2.01950 2.10738 2.10293 2.07974 2.10010 2.04510 2.17047 2.06758 2.13751 2.05782 2.08776 1.90966 1.86276 1.88874 1.95786 1.93198 1.91037 2.10801 2.07061 2.10411 2.10473 2.04760 2.13081 1.93459 1.88776 1.96344 1.90117 1.91190 1.86256 2.10405 2.09148 2.08759 2.09359 2.09884 2.09066 1.97019 1.91248 1.92971 1.88645 1.88382 1.87842 1.98158 1.91719 1.91076 1.88738 1.88114 1.88300 -1.99341 1.17906 -2.50424 -0.38208 1.67243 0.03399 -3.09944 0.00208 3.12911 -1.35155 2.84852 0.79577 2.67956 0.59645 -1.45630 -1.15539 3.02445 0.95680 1.10732 -0.99602 -3.06367 1.14237 -0.97321 -3.03788 -1.12033 3.04728 0.98260 1.06088 -3.08026 -1.06806 -1.09205 1.04999 3.06219 -3.11861 -0.97656 1.03564 -1.42769 2.73646 0.70643 0.73432 -1.38472 2.86843 2.74963 0.63059 -1.39944 -1.06336 3.11545 1.09141 3.07741 0.97303 -1.05101 1.06523 -1.03915 -3.06319 1.18262 -1.94923 -2.97607 0.17526 -0.93890 2.21243 1.40644 -0.75272 -2.79934 -2.76974 1.35429 -0.69233 -0.75847 -2.91762 1.31894 3.12585 -0.02431 -0.02494 3.10809 0.00127 3.11162 -3.13071 -0.02035 1.99345 -1.14022 -2.14818 1.00134 -0.11666 3.03285 -3.11998 0.03034 0.05244 -3.08043 -0.04449 3.11190 3.08891 -0.03788 -3.11978 0.05406 0.03064 -3.07870 -3.11007 0.02123 0.01739 -3.13449 -3.12663 -1.05159 0.97973 1.09279 -3.11535 -1.08403 -1.04665 1.02839 3.05971 -0.00253 -3.13140 3.10619 -0.02268 0.01118 3.13776 -3.11962 0.00696 -0.01894 3.13759 3.10996 -0.01669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000014 0.009154 0.001777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.152947e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 11 14 10 13 17 20 21 5 6 22 23 7 26 27 8 24 25 9 28 29 10 11 10 30 31 12 13 15 16 17 32 33 18 34 19 35 36 37 19 38 39 40 41 42 43 44 45 1.8545 1.9155 1.3476 1.3877 1.4802 1.4771 1.4767 1.5466 1.5596 1.1079 1.1078 1.5467 1.1087 1.1108 1.5179 1.1033 1.1095 1.557 1.1078 1.1081 1.4551 1.4068 1.5197 1.1097 1.1031 1.4453 1.4483 1.4324 1.4307 1.5397 1.1012 1.1006 1.3982 1.0955 1.3971 1.0944 1.1063 1.12 1.43 1.0958 1.0955 1.1202 1.1045 1.1032 1.1196 1.1043 1.105 -DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 11 10 17 17 20 5 5 5 6 6 22 4 4 4 7 7 26 4 4 4 8 8 24 5 5 5 9 9 28 6 6 10 7 7 7 10 10 30 2 2 8 1 1 8 11 11 13 2 2 12 1 1 1 17 17 32 12 12 18 13 13 19 3 3 3 14 14 36 15 15 19 16 16 18 3 3 3 40 40 41 3 3 3 43 43 44 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 13 20 21 21 6 22 23 22 23 23 7 26 27 26 27 27 8 24 25 24 25 25 9 28 29 28 29 29 10 11 11 10 30 31 30 31 31 8 9 9 8 12 12 13 15 15 12 16 16 17 32 33 32 33 33 18 34 34 19 35 35 14 36 37 36 37 37 19 38 38 18 39 39 40 41 42 41 42 42 43 44 45 44 45 45 100.3583 118.7135 113.2664 113.2673 112.0595 114.3277 110.1479 108.2918 109.1773 108.0677 106.5149 115.4177 108.8939 108.4752 108.8519 108.5159 106.3069 113.8515 109.1093 108.344 108.5334 109.6586 107.1334 114.633 108.2474 110.1651 107.9674 109.0713 106.4131 119.0383 123.2778 117.6816 113.9316 108.6728 109.6567 110.5273 106.3321 107.5198 123.5495 115.7067 120.7421 120.4812 119.1676 120.3269 117.1702 124.373 118.4549 122.4737 117.8977 119.6232 109.4044 106.7234 108.2217 112.1832 110.6943 109.4609 120.785 118.6351 120.5532 120.5923 117.3154 122.0894 110.8514 108.1669 112.5004 108.9285 109.5255 106.718 120.5534 119.8334 119.6091 119.9536 120.2556 119.7851 112.8806 109.584 110.5537 108.0869 107.9314 107.6342 113.5307 109.8453 109.4752 108.1474 107.7802 107.8918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 11 11 11 13 13 10 10 20 20 20 21 21 21 17 17 17 21 21 21 17 17 17 20 20 20 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 4 4 24 24 25 25 5 5 5 28 28 28 29 29 29 6 6 11 11 6 6 10 10 7 7 30 30 31 31 1 1 8 8 11 11 15 15 11 11 13 13 2 2 12 12 1 1 1 32 32 32 33 33 33 12 12 34 34 13 13 35 35 15 15 38 1 1 1 1 1 2 2 2 2 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 11 11 14 14 14 10 10 13 13 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 12 17 32 33 8 9 12 16 14 36 37 14 36 37 40 41 42 40 41 42 43 44 45 43 44 45 7 26 27 7 26 27 7 26 27 8 24 25 8 24 25 8 24 25 9 28 29 9 28 29 9 28 29 10 11 10 11 10 11 10 30 31 10 30 31 10 30 31 2 9 2 9 1 12 1 12 2 8 2 8 2 8 13 15 13 15 2 16 2 16 18 34 18 34 19 35 19 35 3 36 37 3 36 37 3 36 37 19 38 19 38 18 39 18 39 16 39 16 -114.2953 67.4922 -143.4182 -21.8292 95.8911 1.9515 -177.5676 0.1133 179.2643 -77.5197 163.1186 45.4975 153.4382 34.0766 -83.5445 -66.2793 173.203 54.7265 63.3778 -57.1399 -175.6163 65.5544 -55.6653 -173.964 -64.1023 174.678 56.3793 60.7926 -176.4712 -61.1779 -62.5658 60.1703 175.4636 -178.6818 -55.9456 59.3476 -81.7866 156.8151 40.4975 42.0935 -79.3049 164.3776 157.5633 36.165 -80.1526 -60.9469 178.4887 62.5106 176.2946 55.7303 -60.2478 61.0019 -59.5625 -175.5406 67.7462 -111.6974 -170.5358 10.0206 -53.8112 126.7453 80.593 -43.1131 -160.3803 -158.6881 77.6058 -39.6614 -43.448 -167.1542 75.5786 179.1079 -1.3963 -1.4174 178.0784 0.0671 178.2588 -179.3836 -1.1918 114.2129 -65.3208 -123.0902 57.3762 -6.6873 173.779 -178.7563 1.7536 3.0283 -176.4618 -2.5571 178.306 176.9642 -2.1727 -178.7583 3.1109 1.7576 -176.3731 -178.1808 1.2254 0.9952 -179.5985 -179.1944 -60.2913 56.0855 62.5701 -178.5267 -62.15 -60.0211 58.8821 175.2588 -0.1437 -179.4098 177.9512 -1.3149 0.6453 179.7713 -178.732 0.394 -1.0898 179.78 178.1779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.27099999999984 AuxInfo=1/0/N:20,21,5,4,7,18,19,6,15,9,16,17,14,8,12,10,13,11,2,3,1/E:(1,2)/CRV:6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:45SN2NCCCCC3CC3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8s9;s1s8;s11;s2s12;s1;s12;s13;s3s14;s15;s16s18;s3;s3;s4;s4;s6;s6;s5;s5;s7;s7;s9;s9;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.592688 0.000000 4.051912 7.545109 0.000000 4.103941 4.430027 7.115583 0.000000 5.441191 4.502705 8.306067 1.528100 0.000000 3.078186 3.802010 5.785502 1.528825 2.563298 0.000000 5.752504 3.497172 8.821434 2.576036 1.528154 3.171941 0.000000 2.798611 2.416584 5.909500 2.529585 3.260864 1.503908 3.155216 0.000000 5.328742 2.424313 8.067917 3.169245 2.559348 2.995731 1.527691 2.530889 0.000000 4.076439 1.359742 7.044223 3.165287 3.267251 2.542379 2.530443 1.392164 1.505451 0.000000 1.824876 2.768078 5.228217 3.583735 4.557452 2.515315 4.438644 1.397454 3.784888 2.379900 0.000000 2.787603 2.401648 5.882217 4.766776 5.541727 3.809524 5.078033 2.434619 4.255979 2.752630 1.400218 0.000000 4.088032 1.344619 7.039645 5.076373 5.476476 4.280746 4.648744 2.776840 3.677603 2.336195 2.403189 1.405140 0.000000 1.806996 5.246290 2.441908 5.102090 6.301194 3.742057 6.639531 3.583130 5.916868 4.753972 2.790487 3.559600 4.755932 0.000000 3.052309 3.676918 5.756289 5.938659 6.851339 4.966368 6.447012 3.728879 5.660358 4.158028 2.451366 1.405760 2.438617 3.699453 0.000000 5.184791 2.372324 7.909984 6.426646 6.750234 5.673078 5.774282 4.169174 4.793575 3.614426 3.668666 2.399779 1.392394 5.765216 2.772316 0.000000 2.738633 6.750269 1.459941 6.080734 7.391430 4.855998 7.922615 4.965973 7.320379 6.213298 4.183150 4.941865 6.212827 1.523499 4.833933 7.159833 0.000000 4.438501 4.164837 6.815960 7.129505 7.903396 6.211927 7.294651 4.862270 6.436247 4.990012 3.718038 2.427795 2.820385 4.953271 1.391808 2.412108 6.027386 0.000000 5.336943 3.657005 7.822146 7.337044 7.858317 6.506540 7.005130 5.036351 6.071669 4.771184 4.187872 2.787886 2.434995 5.857709 2.402447 1.396880 7.091412 1.389022 0.000000 4.513718 7.428701 1.463444 7.844399 8.947091 6.414639 9.236059 6.214769 8.294839 7.174006 5.388643 5.710078 6.776771 2.843052 5.393539 7.433690 2.402658 6.224238 7.199697 0.000000 5.139734 8.953344 1.463369 8.182325 9.438870 6.962303 10.077744 7.220502 9.419436 8.417048 6.525453 7.201353 8.418297 3.750009 6.961807 9.268002 2.402731 7.991931 9.088779 2.402632 0.000000 3.976556 4.381826 7.448163 1.097088 2.166309 2.174138 2.834922 2.694544 3.560390 3.313683 3.479485 4.532539 4.879265 5.302889 5.609502 6.156967 6.268380 6.754083 6.987473 8.131494 8.489701 0.000000 4.471197 5.494726 7.138577 1.097670 2.128370 2.140048 3.484915 3.433306 4.157331 4.211906 4.349713 5.631599 6.080314 5.377684 6.707724 7.443530 6.123303 7.967142 8.286789 8.042842 8.060776 1.758579 0.000000 2.518153 4.608065 4.998024 2.122776 3.427682 1.090405 4.215081 2.193750 4.074726 3.464894 2.670241 4.067612 4.837385 3.117441 4.997536 6.204425 3.999030 6.339233 6.851236 5.796873 6.067603 2.612294 2.276072 0.000000 3.826037 4.107189 5.814105 2.165572 2.690485 1.098599 3.317059 2.120705 2.920280 2.818405 3.216663 4.417767 4.739338 4.029520 5.609843 6.106885 5.127522 6.807207 7.016782 6.428632 7.014474 3.071171 2.589650 1.720960 0.000000 6.204704 5.381951 9.174062 2.140127 1.097225 3.483620 2.140256 4.223951 3.480443 4.229486 5.440245 6.409004 6.342305 7.195836 7.677131 7.571164 8.199472 8.715840 8.668002 9.890189 10.235672 2.481472 2.391682 4.207174 3.691966 0.000000 5.864226 4.978803 8.243578 2.159436 1.097127 2.800538 2.159317 3.688101 2.794337 3.694680 5.039180 6.077167 6.007978 6.438283 7.405619 7.297699 7.487175 8.481335 8.433026 8.913914 9.364088 3.069875 2.458840 3.609747 2.486740 1.755032 0.000000 6.839747 4.241326 9.788116 3.486169 2.130508 4.162343 1.097434 4.201521 2.138661 3.431625 5.497613 6.062542 5.486134 7.661188 7.440188 6.500659 8.946290 8.208294 7.796944 10.193065 11.048520 3.789147 4.248539 5.201655 4.139246 2.393412 2.462249 0.000000 5.698241 3.399278 9.129929 2.830648 2.165012 3.555427 1.097060 3.298677 2.173891 2.688599 4.371698 4.862053 4.413515 6.827998 6.154228 5.446484 8.108521 6.927711 6.622633 9.512003 10.372332 2.647911 3.785678 4.519717 3.986994 2.482358 3.068965 1.759806 0.000000 5.524420 3.140227 7.756667 3.359369 2.721446 2.970063 2.179765 2.843301 1.096376 2.141840 4.139604 4.758109 4.311856 5.814510 6.142338 5.454537 7.165795 6.986650 6.693003 8.023047 9.096379 4.031088 4.179321 3.991625 2.493641 3.717866 2.514055 2.589530 3.083511 0.000000 6.179226 2.444030 8.881570 4.216393 3.458082 4.069565 2.139564 3.408732 1.097853 2.123966 4.502099 4.677403 3.788230 6.729989 6.041284 4.650597 8.185595 6.608109 6.016426 8.972983 10.272827 4.504295 5.212492 5.137146 3.963808 4.239038 3.666707 2.324894 2.587011 1.752374 0.000000 2.353721 5.027997 2.743963 5.773505 6.861698 4.366362 6.977248 3.851524 6.077485 4.809062 2.877324 3.210769 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4.396763 6.341774 6.289470 5.557659 7.855670 7.116574 6.805648 8.934328 10.037435 4.010153 4.138743 3.901413 2.327976 3.752761 2.536087 2.611673 3.085711 0.000000 6.268679 2.423092 9.399833 4.259981 3.525160 4.043209 2.190146 3.455647 1.103125 2.114087 4.562202 4.739234 3.810603 7.077383 6.113704 4.664393 8.536660 6.648315 6.031630 9.412126 10.805654 4.572963 5.266143 5.105776 3.860297 4.329651 3.732334 2.378293 2.622754 1.784766 0.000000 2.468918 4.790110 2.795608 5.961363 7.055004 4.587470 7.021034 3.808991 6.059318 4.706551 2.729735 2.855768 3.990002 1.101192 2.790398 4.778391 2.205324 3.830476 4.714955 2.907998 4.238106 5.970575 6.463208 4.188941 4.975881 7.995724 7.329160 8.034628 7.077603 6.102794 6.641182 0.000000 2.489699 5.762493 2.753051 5.657498 6.868416 4.259581 7.198478 4.097842 6.378634 5.269078 3.396470 4.153839 5.288142 1.100552 4.370581 6.311606 2.186167 5.554391 6.424480 3.595423 3.932323 5.873102 5.874115 3.543769 4.505736 7.783102 6.963504 8.203899 7.436511 6.175461 7.149239 1.797602 0.000000 2.717728 4.655777 4.168095 6.188752 7.295691 5.267357 7.076113 4.176957 6.414762 4.906477 2.783622 2.180778 3.463879 2.882397 1.095515 3.933278 3.156679 2.170775 3.452732 4.030596 5.306216 5.742564 6.819683 5.027789 6.037618 8.043538 7.913484 8.123382 6.733074 6.872542 6.904605 2.542433 3.951531 0.000000 6.300777 2.594718 8.271849 6.976192 7.053181 6.311600 5.859824 4.840855 4.858640 3.939160 4.631979 3.463303 2.163640 6.609450 3.932190 1.094356 7.631030 3.455524 2.184912 7.666100 9.675011 6.727671 8.047056 6.941181 6.627058 7.823265 7.607037 6.407959 5.494670 5.607445 4.437980 5.734402 7.209698 5.026884 0.000000 2.985106 7.360380 2.106148 6.885689 8.322569 5.829298 8.770225 5.673372 8.217382 6.972184 4.631311 5.195532 6.595410 2.167801 4.830255 7.453587 1.106257 5.946892 7.182859 3.387786 2.526588 6.779462 6.945626 4.929545 6.396771 9.051463 8.620202 9.852307 8.772385 8.211611 9.031239 3.102266 2.504743 3.915642 8.496081 0.000000 2.958819 6.655434 2.171260 7.140093 8.486538 6.084792 8.640931 5.486049 7.997665 6.582190 4.181164 4.250034 5.635595 2.185805 3.479517 6.238297 1.120041 4.397405 5.730531 2.674904 2.967555 6.859436 7.447884 5.417550 6.755976 9.238840 8.932239 9.729748 8.481046 8.186249 8.664349 2.564420 3.105466 2.482717 7.318117 1.786379 0.000000 5.171645 5.320528 5.668302 8.141811 8.985642 7.270603 8.391866 5.917664 7.589554 6.118868 4.703739 3.452567 3.934751 5.030001 2.163328 3.435297 5.143176 1.095790 2.189508 4.883851 6.730065 7.642523 8.934983 7.259280 7.941541 9.729053 9.648152 9.310433 7.920655 8.191464 7.743087 4.320242 6.040730 2.500294 4.360155 6.060117 4.357553 0.000000 6.561966 4.579506 7.589351 8.474836 8.909753 7.692145 7.930406 6.181524 7.005299 5.775167 5.396961 3.953643 3.451118 6.560704 3.442696 2.166650 7.113982 2.191213 1.095542 6.707409 8.828717 8.056449 9.452366 8.024994 8.188610 9.661938 9.544051 8.636236 7.450157 7.710057 6.796143 5.646925 7.398233 4.351299 2.530516 8.075664 6.534848 2.515632 0.000000 5.164379 7.712372 2.173323 9.214155 10.406859 7.960085 10.331614 7.143895 9.392827 7.951663 5.860824 5.478672 6.555244 3.726229 4.468478 6.723456 2.832269 4.738791 5.925557 1.120210 2.785619 9.032338 9.636709 7.424501 8.427160 11.276399 10.760960 11.359055 10.223371 9.527260 9.856895 3.478189 4.391857 3.846661 7.708456 3.716506 2.585408 4.365033 6.421062 0.000000 5.845447 8.219454 2.120201 9.663325 10.791329 8.257610 10.764384 7.581424 9.684971 8.365022 6.486172 6.275000 7.235209 4.042529 5.563403 7.486183 3.414158 5.906112 6.886896 1.104462 2.679471 9.683145 10.032966 7.704003 8.505298 11.741720 10.967842 11.743526 10.834224 9.624566 10.140692 3.784646 4.283597 5.096859 8.378348 4.210410 3.732448 5.722372 7.394236 1.800813 0.000000 4.487341 6.457757 2.131462 8.182185 9.244502 6.793240 9.107795 5.954862 8.023882 6.660320 4.834603 4.517577 5.453801 2.812506 3.877234 5.752222 2.700355 4.304268 5.249704 1.103234 3.407521 8.162059 8.670833 6.372063 7.096965 10.199974 9.488983 10.084244 9.133473 8.054828 8.451350 2.221539 3.299131 3.559696 6.667881 3.755151 2.897449 4.327658 5.874538 1.798049 1.781913 0.000000 5.578910 9.366145 2.180454 9.672392 11.065181 8.541105 11.348932 8.145765 10.631331 9.273355 6.939531 7.038109 8.349651 4.315193 6.200440 8.822152 2.835433 6.838808 8.158537 2.800533 1.119601 9.511204 9.802488 7.719105 9.049069 11.831607 11.370117 12.426495 11.290789 10.656131 11.307051 4.741186 4.696752 5.272739 9.870182 2.875906 2.916850 6.517060 8.786529 2.672664 3.129638 3.821978 0.000000 5.212408 9.296430 2.123071 8.979243 10.383335 7.827694 10.856545 7.725628 10.178943 8.965769 6.724963 7.164455 8.491796 3.917307 6.657926 9.208104 2.696361 7.555425 8.798813 3.402238 1.104308 8.983044 8.958100 6.899517 8.214794 11.151063 10.550703 11.911294 10.945900 10.043696 10.953863 4.616507 3.894737 5.770577 10.231021 2.296372 3.357620 7.475768 9.568226 3.808848 3.666838 4.235268 1.800883 0.000000 6.184801 9.657504 2.118925 10.069089 11.378288 8.776085 11.664304 8.454315 10.791347 9.525702 7.392986 7.557301 8.755333 4.545296 6.906621 9.255092 3.414104 7.543122 8.714051 2.671978 1.105013 10.097103 10.185925 7.969899 9.075080 12.235636 11.521132 12.694301 11.762939 10.652562 11.438233 4.873934 4.572514 6.144213 10.232245 3.562634 3.942882 7.342874 9.341434 3.104467 2.424460 3.668167 1.797259 1.786151 0.000000 0.4085985 0.1697589 0.1284986 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= 251 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 79118 LenC2= 13763 LenP2D= 42465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.16D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1206.25793312526 -1206.37353921709 -0.115606091833 -1206.62674467520 -0.253205458106 -1206.61954934168 0.007195333515 -1206.64546157348 -0.025912231801 -1206.65046019380 -0.004998620318 -1206.65059808207 -0.000137888265 -1206.65062088549 -0.000022803420 -1206.65062377878 -0.000002893295 -1206.65074911523 -0.000125336448 -1206.65074968204 -0.000000566809 -1206.65074938318 0.000000298864 -1206.65074987309 -0.000000489910 -1206.65074987962 -0.000000006532 -1206.65074987998 -0.000000000363 -1206.65074988004 -0.000000000060 -1206.65074988003 0.000000000010 -1206.65074988 17 1.202893505377e+03 -6.434737978917e+03 2.220071906826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.98865811e-01 2.38521482e-01 -2.91631953e-02 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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010484148 0.004699596 0.039351955 -0.025025030 0.025858977 -0.014287568 0.003169975 0.003376717 -0.008428858 -0.003338432 0.010153902 -0.001570375 -0.005206734 0.000748240 0.008346930 -0.004677089 0.005275913 -0.008898949 -0.002127840 0.010504984 -0.002679471 0.039303216 0.011878654 0.019718550 -0.005198558 -0.009620865 -0.002770767 -0.032383095 -0.022240882 -0.020893695 0.006811650 0.020121999 0.002160574 0.024417482 0.000659642 0.014267774 -0.000578507 -0.003891694 0.000518587 0.005896382 -0.002004876 -0.017674423 0.012855588 -0.024813050 0.005753139 -0.010812442 -0.036277209 -0.006033367 -0.009405723 0.006749267 -0.003891243 0.018522484 0.006570598 0.009889249 -0.023961653 -0.005247622 -0.013305443 0.004209772 0.000926891 -0.017100907 0.001567299 0.009876635 -0.004580750 -0.000336561 -0.004480616 0.004908519 0.003533899 0.005238746 0.003583418 0.007896527 -0.009934572 0.004542042 -0.004435618 0.005823505 -0.007358332 -0.004538358 0.005486994 0.004141069 0.002249200 0.003628646 -0.006564668 -0.006821263 0.001158038 -0.002137341 -0.001272553 -0.005069193 0.004130204 0.003151811 0.008295192 -0.003564770 0.000558302 -0.006058578 -0.001720431 0.003196022 -0.004247960 -0.004625560 0.001109559 0.004043636 -0.004264378 0.002417648 0.010429017 0.002554857 -0.004652968 0.002891531 -0.002554770 0.000170001 0.005218909 0.002444988 0.002292485 -0.010033764 0.011373814 0.004673627 -0.004033274 0.002713838 -0.002459309 -0.006040224 -0.001276343 0.001471413 -0.011903587 0.008701559 0.005652582 0.002177484 -0.001679105 -0.006014007 -0.001511016 -0.000041966 0.007699593 -0.008226976 0.010082343 -0.001890963 0.004875129 0.003747082 0.002794332 -0.001032887 -0.005027014 0.039351955 0.010755283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1206.67835472870 -1206.67848442397 -0.000129695275 -1206.67848368125 0.000000742722 -1206.67857082385 -0.000087142597 -1206.67857047969 0.000000344164 -1206.67857110991 -0.000000630225 -1206.67857131707 -0.000000207160 -1206.67857135304 -0.000000035965 -1206.67857135390 -0.000000000868 -1206.67857135405 -0.000000000144 -1206.67857135403 0.000000000013 -1206.67857135 11 1.201321745368e+03 -6.375710715094e+03 2.191546288961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.082401 -13.995374 -13.989073 -9.944518 -9.940718 -9.937516 -9.928687 -9.924410 -9.923310 -9.922360 -9.914420 -9.913083 -9.910425 -9.909597 -9.907745 -9.903809 -9.894959 -9.892920 -9.891658 -9.891129 -9.890448 -7.683372 -5.706714 -5.701955 -5.692283 -0.863130 -0.840593 -0.774610 -0.760610 -0.732581 -0.707114 -0.689281 -0.683773 -0.662770 -0.643207 -0.639732 -0.614604 -0.581609 -0.574516 -0.551876 -0.533141 -0.523798 -0.515604 -0.499775 -0.476475 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22.700777 22.777690 22.821034 31.513574 31.578415 191.804121 121.096049 22.050324 22.045038 15.954315 15.954422 15.953130 15.958595 15.956899 15.952838 15.953719 15.957958 15.957780 15.955435 15.955760 15.953976 15.954016 15.956325 15.958445 15.958608 15.956046 15.958497 18.392956 17.453013 17.460559 17.472793 1.790638 1.748369 1.574900 1.590950 1.463297 1.560283 1.530590 1.571931 1.623000 1.833648 1.419453 1.503312 1.537479 1.567387 1.564243 1.553756 1.455398 1.511560 1.287521 1.239947 1.489751 1.164725 1.037899 1.230112 1.181393 1.124324 1.131003 1.147656 1.170590 1.135853 1.164535 1.148947 1.289403 1.293949 1.118969 1.072603 1.178970 1.298527 1.257594 1.170352 1.343227 1.340896 1.416818 1.267854 1.174835 1.411431 1.604429 1.138705 1.272826 1.316702 1.413890 1.264507 1.411826 1.902426 1.796562 1.671628 1.565455 1.496081 1.561459 1.928691 2.328079 1.661730 1.106832 1.108228 1.172484 1.055454 1.309714 1.183874 1.126124 1.221941 1.278605 1.047763 1.298888 1.396004 1.179887 1.258603 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2.967158 2.762429 2.728201 2.740603 2.753641 2.820124 2.651683 2.631713 2.721071 2.642238 2.663102 2.788938 2.780645 2.899194 2.887403 2.630431 2.912851 2.756348 2.753180 2.766946 2.678941 3.234873 2.984035 3.025706 2.955575 3.277226 3.461598 3.032305 3.813194 13.877690 13.851958 13.859700 29.807300 57.411662 57.412509 57.397040 57.416421 57.399153 57.402119 57.411161 57.400719 57.411416 57.400493 57.388655 57.372533 57.394064 57.399591 57.403840 57.380866 57.385911 57.393343 80.072303 80.067776 495.357478 1.201321745368D+03 PT16595.700S Wed May 3 08:25:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.216266 -0.002004 -0.045237 -0.402904 -0.399430 -0.563668 -0.407404 0.416125 -0.516321 -0.047712 -0.477168 0.383705 -0.095426 -0.741611 -0.356818 -0.337190 -0.321296 -0.273563 -0.235845 -0.657756 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39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74104 1.22734 0.97817 1.00712 1.06968 0.88775 1.78936 1.80709 1.79871 0.21230 0.20983 0.21133 0.58357 0.80698 0.69686 0.33780 0.81130 0.66118 1.15976 0.83023 0.88609 0.77380 1.05533 0.98303 0.88511 0.20871 -0.03280 0.28027 1.15937 0.83099 0.83119 0.71757 0.90269 1.00770 1.10320 0.07442 0.16150 0.29803 1.17432 0.81424 0.72559 0.62478 0.85345 0.91491 0.87882 0.04723 0.18282 0.16806 1.17432 0.81426 0.72526 0.62044 0.86871 0.87254 0.90754 0.09786 0.13363 0.17605 1.17423 0.81414 0.71839 0.69831 0.93082 0.85546 0.89745 0.16726 0.13810 0.16317 1.17431 0.81425 0.72522 0.62722 0.89300 0.87273 0.88341 0.16392 0.09484 0.14522 1.17441 0.81374 0.75395 0.42725 0.88693 0.91474 0.77416 -0.16514 -0.10245 0.13495 1.17426 0.81414 0.72300 0.66921 0.87186 0.92545 0.88258 0.15331 0.14712 0.14142 1.17446 0.81381 0.76748 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0.28838 0.51452 0.27990 0.51359 0.29957 0.51491 0.27858 0.51317 0.27200 0.51079 0.29139 0.51136 0.24902 0.51110 0.20953 0.51042 0.20511 0.51290 0.23720 0.51256 0.22332 0.51484 0.26501 0.50951 0.29856 0.51607 0.25699 0.51561 0.25320 0.50817 0.30314 0.51299 0.26073 0.51445 0.25804 0.50913 0.30019 0.51369 0.25819 0.51294 0.26291 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.162605 -0.029541 -0.086654 -0.384221 -0.390620 -0.557347 -0.394125 0.387464 -0.502338 -0.042360 -0.447354 0.410666 -0.101566 -0.665049 -0.345077 -0.323318 -0.298448 -0.266968 -0.237489 -0.613457 -0.616296 0.213177 0.206985 0.236206 0.200439 0.205573 0.186837 0.206511 0.214833 0.197819 0.239620 0.279374 0.284477 0.249901 0.264112 0.220144 0.191930 0.226932 0.231200 0.188683 0.226283 0.227515 0.190675 0.228123 0.224147 0.00000 8.07005165e-01 1.75209407e-01 2.55274247e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0512 0.4453 0.0649 2.1000 -120.4294 -124.3882 -138.7317 -9.1720 1.2059 -1.1212 7.4204 3.4615 -10.8819 -9.1720 1.2059 -1.1212 -11.4890 -124.4157 -13.2481 -34.5801 -18.2240 5.5949 -32.8112 -28.0376 -4.2347 3.7210 -7187.8727 -3185.8147 -581.4290 438.6550 29.9480 512.2881 -105.5995 17.9543 -102.8918 -1806.4223 -1391.0764 -680.6330 -0.7877 39.6844 136.0923 0 -1206.6785714 9.229E-9 1.722E-5 5.5168621,2.5735775,-8.0904396,-6.8191533,0.8965598,-0.8335856 C01 [X(C18H24N2S1)] 0.8070052 0.1752094 0.0255274 @ -0.000011793 -0.000049552 -0.000052439 0.000022442 -0.000031080 0.000004043 -0.000045236 0.000009451 0.000002133 0.000016906 -0.000015368 0.000006577 -0.000006542 0.000010285 -0.000008092 0.000005428 -0.000016992 0.000014441 0.000010516 -0.000020258 -0.000002726 -0.000022799 0.000013099 -0.000012785 0.000008165 0.000011405 -0.000020257 -0.000016781 0.000042418 0.000028679 0.000018588 -0.000053585 0.000046697 -0.000014693 0.000019012 -0.000013921 -0.000002503 0.000005848 -0.000000509 0.000024347 -0.000003634 0.000040968 -0.000006315 0.000066425 0.000011036 0.000010090 0.000010294 -0.000003567 -0.000038714 -0.000042254 -0.000011316 0.000003629 -0.000016857 -0.000004137 -0.000008988 -0.000010988 0.000000935 -0.000028109 0.000002017 0.000024130 0.000042619 0.000008555 -0.000011546 -0.000003424 0.000001253 -0.000006465 0.000005562 -0.000001599 0.000005432 -0.000007041 0.000017335 -0.000008710 0.000006253 -0.000004941 -0.000004161 0.000001943 0.000002797 0.000005624 -0.000007458 -0.000001224 0.000016091 -0.000003980 -0.000000459 0.000004726 -0.000005874 0.000009955 -0.000003380 -0.000007692 -0.000010418 0.000001388 0.000004543 0.000004893 -0.000006524 0.000016563 0.000012323 0.000003625 -0.000012734 0.000010797 -0.000009720 0.000003059 0.000004263 -0.000011697 -0.000000952 0.000000166 -0.000005217 -0.000000002 0.000000707 0.000000753 0.000021885 0.000003174 0.000005752 -0.000001502 0.000002712 -0.000003856 0.000002179 0.000001079 -0.000009218 -0.000001960 0.000009506 -0.000008186 0.000007360 0.000005599 -0.000006180 -0.000004741 -0.000007913 -0.000012252 0.000006186 0.000010477 0.000008517 0.000011863 -0.000011510 -0.000001536 0.000009707 0.000002786 0.000006848 276.27099999999984 AuxInfo=1/0/N:20,21,5,4,7,18,19,6,15,9,16,17,14,8,12,10,13,11,2,3,1/E:(1,2)/CRV:6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:45SN2NCCCCC3CC3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8s9;s1s8;s11;s2s12;s1;s12;s13;s3s14;s15;s16s18;s3;s3;s4;s4;s6;s6;s5;s5;s7;s7;s9;s9;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000029285 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H24N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.27099999999984 0 1 AuxInfo=1/0/N:20,21,5,4,7,18,19,6,15,9,16,17,14,8,12,10,13,11,2,3,1/E:(1,2)/CRV:6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:45SN2NCCCCC3CC3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8s9;s1s8;s11;s2s12;s1;s12;s13;s3s14;s15;s16s18;s3;s3;s4;s4;s6;s6;s5;s5;s7;s7;s9;s9;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7979.inp" -scrdir="/scratch/" chk=000029285-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 000029285 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000064 0.082498 0.025704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.835870e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.1640759087 266 612 266 81 81 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.27099999999984 AuxInfo=1/0/N:20,21,5,4,7,18,19,6,15,9,16,17,14,8,12,10,13,11,2,3,1/E:(1,2)/CRV:6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:45SN2NCCCCC3CC3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8s9;s1s8;s11;s2s12;s1;s12;s13;s3s14;s15;s16s18;s3;s3;s4;s4;s6;s6;s5;s5;s7;s7;s9;s9;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.710644 0.000000 4.180999 7.576199 0.000000 4.183106 4.485038 8.130555 0.000000 5.554027 4.557454 9.411747 1.546585 0.000000 3.197292 3.824489 6.829188 1.559554 2.609863 0.000000 5.863582 3.521654 9.616517 2.614923 1.546738 3.189486 0.000000 2.839835 2.469980 6.387465 2.578865 3.354526 1.517864 3.238093 0.000000 5.424538 2.429448 8.754417 3.195488 2.612336 2.969007 1.557022 2.586104 0.000000 4.180239 1.347568 7.447237 3.229331 3.348149 2.562332 2.579473 1.455144 1.519744 0.000000 1.854470 2.856193 5.285031 3.631346 4.639860 2.574125 4.515370 1.406758 3.851847 2.449151 0.000000 2.853194 2.486227 5.455217 4.832262 5.627466 3.892155 5.147685 2.474129 4.331264 2.812984 1.445348 0.000000 4.185369 1.387686 6.682795 5.140395 5.546713 4.333666 4.694069 2.818757 3.719374 2.353385 2.469470 1.448283 0.000000 1.915469 5.392039 2.486742 5.690634 6.940651 4.379942 7.141925 3.922034 6.354262 5.072539 2.895767 3.428067 4.701096 0.000000 3.188218 3.764469 4.895460 6.039568 6.958055 5.116928 6.524398 3.811176 5.756658 4.241024 2.545256 1.432360 2.475077 3.407760 0.000000 5.340619 2.414602 7.274881 6.520671 6.830835 5.763331 5.818739 4.249294 4.839626 3.646676 3.784688 2.488510 1.430663 5.633071 2.838364 0.000000 2.828280 6.711784 1.480193 6.913356 8.262643 5.735622 8.521119 5.318086 7.818035 6.488475 4.160688 4.485688 5.843927 1.539651 4.007446 6.589589 0.000000 4.583097 4.225461 5.685861 7.216281 7.983120 6.341334 7.339867 4.933280 6.503711 5.043323 3.810021 2.460999 2.839193 4.601816 1.398163 2.447766 5.035297 0.000000 5.503268 3.699748 6.845864 7.430166 7.933681 6.618752 7.041004 5.114625 6.120223 4.808024 4.301488 2.858183 2.456220 5.594644 2.456083 1.397069 6.254762 1.429965 0.000000 4.849265 7.418955 1.477082 8.773300 9.940372 7.424334 9.920382 6.709566 8.918103 7.546627 5.538708 5.332334 6.392094 3.144611 4.575127 6.711274 2.469819 5.030273 6.114105 0.000000 5.254077 8.997287 1.476723 9.216912 10.574792 7.996475 10.894274 7.686653 10.114687 8.823178 6.583844 6.806635 8.086012 3.771298 6.153205 8.657234 2.469530 6.897439 8.136269 2.449673 0.000000 3.982399 4.427825 8.120015 1.107895 2.190830 2.189701 2.900588 2.702586 3.600734 3.363814 3.464159 4.531621 4.907179 5.705380 5.622774 6.219694 6.801330 6.765226 7.030845 8.721268 9.178531 0.000000 4.531559 5.556031 8.360418 1.107831 2.166728 2.175126 3.541244 3.474782 4.193903 4.281268 4.387671 5.695624 6.148730 6.022089 6.813306 7.546010 7.141134 8.062581 8.390498 9.162070 9.324666 1.775531 0.000000 2.573232 4.602686 6.101978 2.185446 3.509516 1.103335 4.257428 2.141471 4.049987 3.459552 2.650740 4.089953 4.846152 3.740623 5.104166 6.260484 4.980759 6.432991 6.931815 6.869140 7.162690 2.645137 2.355941 0.000000 4.012957 4.097658 7.202667 2.179995 2.705428 1.109512 3.269128 2.160563 2.828339 2.808417 3.322162 4.539553 4.793956 4.838328 5.817087 6.189626 6.274124 6.979917 7.142143 7.775450 8.393887 3.080864 2.629050 1.780347 0.000000 6.300430 5.430800 10.281634 2.175214 1.108676 3.547944 2.174801 4.312854 3.548290 4.309273 5.506246 6.468438 6.394602 7.821282 7.743601 7.628228 9.066897 8.753213 8.709068 10.857694 11.389332 2.515549 2.459332 4.317009 3.734155 0.000000 6.016527 5.060214 9.625353 2.171310 1.110791 2.853561 2.171977 3.810567 2.856897 3.799920 5.164076 6.217330 6.120910 7.201701 7.582278 7.421165 8.578729 8.629643 8.563647 10.191679 10.783718 3.094473 2.476329 3.698195 2.513447 1.776117 0.000000 6.962286 4.256698 10.656132 3.540750 2.166259 4.188579 1.107804 4.292630 2.171569 3.477615 5.583457 6.136592 5.527779 8.191216 7.517187 6.528824 9.595194 8.245736 7.816396 10.929352 11.949315 3.877147 4.325712 5.257684 4.091871 2.456710 2.477842 0.000000 5.796016 3.390053 9.676388 2.900536 2.191320 3.595325 1.108076 3.365783 2.186234 2.709818 4.422790 4.881992 4.411142 7.218835 6.164795 5.437907 8.504276 6.902500 6.595501 9.928595 10.939793 2.747931 3.878467 4.584974 3.965599 2.515905 3.095319 1.774475 0.000000 5.600632 3.185780 8.695291 3.316938 2.731704 2.878585 2.182243 2.877427 1.109718 2.173440 4.204527 4.865313 4.396763 6.341773 6.289470 5.557658 7.855670 7.116574 6.805648 8.934328 10.037435 4.010154 4.138743 3.901413 2.327976 3.752762 2.536088 2.611674 3.085712 0.000000 6.268679 2.423092 9.399834 4.259981 3.525160 4.043209 2.190147 3.455647 1.103125 2.114088 4.562202 4.739234 3.810603 7.077383 6.113704 4.664393 8.536660 6.648315 6.031630 9.412126 10.805654 4.572964 5.266143 5.105776 3.860298 4.329652 3.732334 2.378293 2.622755 1.784766 0.000000 2.468919 4.790110 2.795608 5.961364 7.055005 4.587471 7.021034 3.808992 6.059319 4.706551 2.729735 2.855769 3.990002 1.101192 2.790398 4.778390 2.205324 3.830475 4.714955 2.907998 4.238106 5.970575 6.463209 4.188942 4.975881 7.995724 7.329160 8.034629 7.077603 6.102794 6.641182 0.000000 2.489699 5.762493 2.753052 5.657498 6.868416 4.259581 7.198478 4.097843 6.378634 5.269077 3.396470 4.153839 5.288142 1.100551 4.370581 6.311606 2.186167 5.554390 6.424480 3.595423 3.932323 5.873101 5.874115 3.543769 4.505736 7.783102 6.963503 8.203900 7.436511 6.175461 7.149239 1.797602 0.000000 2.717728 4.655777 4.168095 6.188752 7.295691 5.267357 7.076112 4.176957 6.414762 4.906477 2.783622 2.180778 3.463879 2.882397 1.095515 3.933278 3.156679 2.170775 3.452732 4.030597 5.306216 5.742564 6.819682 5.027789 6.037618 8.043538 7.913483 8.123382 6.733074 6.872541 6.904605 2.542433 3.951531 0.000000 6.300777 2.594719 8.271850 6.976193 7.053182 6.311600 5.859824 4.840855 4.858641 3.939161 4.631979 3.463303 2.163640 6.609449 3.932190 1.094356 7.631030 3.455523 2.184912 7.666100 9.675011 6.727671 8.047056 6.941181 6.627058 7.823265 7.607038 6.407959 5.494670 5.607445 4.437981 5.734402 7.209698 5.026884 0.000000 2.985106 7.360380 2.106148 6.885689 8.322569 5.829297 8.770224 5.673372 8.217381 6.972183 4.631310 5.195532 6.595409 2.167801 4.830255 7.453587 1.106257 5.946892 7.182859 3.387786 2.526588 6.779461 6.945626 4.929545 6.396770 9.051462 8.620201 9.852307 8.772385 8.211611 9.031239 3.102266 2.504743 3.915641 8.496080 0.000000 2.958819 6.655435 2.171259 7.140094 8.486539 6.084792 8.640932 5.486050 7.997666 6.582190 4.181165 4.250035 5.635595 2.185806 3.479517 6.238297 1.120041 4.397405 5.730531 2.674905 2.967555 6.859436 7.447884 5.417550 6.755977 9.238841 8.932239 9.729749 8.481047 8.186249 8.664350 2.564421 3.105466 2.482717 7.318118 1.786379 0.000000 5.171645 5.320528 5.668302 8.141812 8.985642 7.270603 8.391866 5.917664 7.589554 6.118868 4.703739 3.452567 3.934750 5.030001 2.163328 3.435297 5.143177 1.095790 2.189507 4.883851 6.730065 7.642523 8.934983 7.259281 7.941540 9.729053 9.648151 9.310434 7.920655 8.191464 7.743087 4.320242 6.040730 2.500294 4.360154 6.060117 4.357553 0.000000 6.561966 4.579507 7.589351 8.474837 8.909753 7.692146 7.930406 6.181524 7.005300 5.775167 5.396961 3.953642 3.451119 6.560704 3.442696 2.166650 7.113982 2.191213 1.095542 6.707408 8.828717 8.056450 9.452366 8.024994 8.188610 9.661938 9.544051 8.636237 7.450157 7.710057 6.796144 5.646925 7.398233 4.351299 2.530516 8.075664 6.534849 2.515632 0.000000 5.164380 7.712373 2.173322 9.214155 10.406860 7.960085 10.331614 7.143896 9.392828 7.951664 5.860825 5.478672 6.555244 3.726229 4.468478 6.723456 2.832269 4.738791 5.925557 1.120210 2.785619 9.032338 9.636709 7.424502 8.427161 11.276399 10.760960 11.359055 10.223372 9.527260 9.856895 3.478189 4.391857 3.846662 7.708456 3.716505 2.585408 4.365034 6.421062 0.000000 5.845447 8.219454 2.120200 9.663325 10.791329 8.257609 10.764383 7.581424 9.684971 8.365021 6.486172 6.275000 7.235208 4.042529 5.563402 7.486182 3.414157 5.906112 6.886896 1.104461 2.679471 9.683145 10.032966 7.704003 8.505298 11.741719 10.967841 11.743526 10.834224 9.624565 10.140691 3.784646 4.283597 5.096859 8.378347 4.210409 3.732448 5.722372 7.394236 1.800813 0.000000 4.487342 6.457758 2.131462 8.182185 9.244503 6.793240 9.107794 5.954863 8.023883 6.660320 4.834603 4.517578 5.453802 2.812506 3.877234 5.752222 2.700355 4.304268 5.249705 1.103234 3.407521 8.162060 8.670833 6.372063 7.096965 10.199974 9.488983 10.084244 9.133473 8.054828 8.451350 2.221538 3.299131 3.559697 6.667882 3.755151 2.897449 4.327658 5.874538 1.798049 1.781913 0.000000 5.578910 9.366146 2.180454 9.672392 11.065182 8.541105 11.348931 8.145765 10.631331 9.273355 6.939532 7.038109 8.349651 4.315194 6.200440 8.822152 2.835433 6.838808 8.158537 2.800533 1.119601 9.511204 9.802488 7.719105 9.049069 11.831607 11.370117 12.426496 11.290789 10.656131 11.307052 4.741186 4.696752 5.272739 9.870182 2.875907 2.916849 6.517060 8.786529 2.672664 3.129638 3.821978 0.000000 5.212408 9.296430 2.123071 8.979244 10.383335 7.827694 10.856545 7.725628 10.178943 8.965768 6.724963 7.164455 8.491796 3.917307 6.657926 9.208104 2.696360 7.555424 8.798813 3.402238 1.104307 8.983043 8.958101 6.899517 8.214794 11.151063 10.550702 11.911295 10.945900 10.043696 10.953863 4.616507 3.894736 5.770577 10.231021 2.296372 3.357619 7.475768 9.568226 3.808848 3.666838 4.235268 1.800882 0.000000 6.184802 9.657504 2.118925 10.069089 11.378289 8.776086 11.664304 8.454315 10.791347 9.525702 7.392986 7.557301 8.755333 4.545297 6.906621 9.255092 3.414104 7.543122 8.714051 2.671978 1.105014 10.097103 10.185925 7.969899 9.075080 12.235636 11.521132 12.694302 11.762939 10.652562 11.438233 4.873934 4.572514 6.144214 10.232245 3.562635 3.942882 7.342874 9.341434 3.104467 2.424460 3.668167 1.797260 1.786151 0.000000 C18H24N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.27099999999984 AuxInfo=1/0/N:20,21,5,4,7,18,19,6,15,9,16,17,14,8,12,10,13,11,2,3,1/E:(1,2)/CRV:6.3,7.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:45SN2NCCCCC3CC3C3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s2s8s9;s1s8;s11;s2s12;s1;s12;s13;s3s14;s15;s16s18;s3;s3;s4;s4;s6;s6;s5;s5;s7;s7;s9;s9;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4085985 0.1697589 0.1284986 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= 15931 NPrTT= 79118 LenC2= 13763 LenP2D= 42465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.16D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1206.30963085762 -1206.40230640459 -0.092675546970 -1206.64558284446 -0.243276439869 -1206.64520273751 0.000380106946 -1206.67568751404 -0.030484776523 -1206.67814416437 -0.002456650336 -1206.67831830492 -0.000174140553 -1206.67834257807 -0.000024273144 -1206.67834798701 -0.000005408940 -1206.67850601815 -0.000158031141 -1206.67851077367 -0.000004755517 -1206.67850933540 0.000001438262 -1206.67851112206 -0.000001786655 -1206.67851114213 -0.000000020072 -1206.67851114311 -0.000000000982 -1206.67851114325 -0.000000000136 -1206.67851114324 0.000000000005 -1206.67851114 17 1.201321908254e+03 -6.375710679044e+03 2.191546183739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 760000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 5.46D+02 1.14D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.71D+02 1.91D+00. 135 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 5.11D-01 6.19D-02. 135 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.74D-04 7.88D-04. 75 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.60D-08 1.31D-05. 5 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.52D-12 1.09D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.08D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 622 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.311 20.745 262.735 -21.210 0.588 147.317 501.556 45.000 502.645 -73.064 1.718 275.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6395.800S Wed May 3 08:53:06 2017 -88.08240 -13.99536 -13.98907 -9.94453 -9.94071 -9.93752 -9.92869 -9.92441 -9.92332 -9.92237 -9.91442 -9.91308 -9.91043 -9.90960 -9.90775 -9.90381 -9.89496 -9.89292 -9.89165 -9.89113 -9.89044 -7.68337 -5.70672 -5.70196 -5.69228 -0.86313 -0.84059 -0.77461 -0.76061 -0.73258 -0.70711 -0.68928 -0.68377 -0.66277 -0.64321 -0.63973 -0.61460 -0.58161 -0.57451 -0.55188 -0.53314 -0.52380 -0.51561 -0.49977 -0.47648 -0.45133 -0.43859 -0.43178 -0.42357 -0.41582 -0.40445 -0.40050 -0.39056 -0.38722 -0.38570 -0.37620 -0.37192 -0.36635 -0.35872 -0.35090 -0.34781 -0.34101 -0.33810 -0.33090 -0.32601 -0.31860 -0.31595 -0.31205 -0.30918 -0.29835 -0.29285 -0.28690 -0.27984 -0.27692 -0.27162 -0.25855 -0.21819 -0.20849 -0.19764 -0.19371 -0.16552 -0.08186 -0.04731 -0.02326 0.01277 0.01823 0.03826 0.07295 0.08635 0.09523 0.09739 0.10143 0.10662 0.10972 0.11647 0.12114 0.12258 0.12703 0.13105 0.13504 0.13830 0.14020 0.14412 0.14848 0.15154 0.15570 0.16352 0.16685 0.17166 0.17570 0.18535 0.18732 0.19190 0.19423 0.19609 0.20562 0.20663 0.21269 0.21295 0.21563 0.22175 0.22633 0.23515 0.24401 0.24760 0.25004 0.25597 0.26510 0.26901 0.27289 0.28364 0.28472 0.29069 0.29277 0.29643 0.31174 0.31397 0.31648 0.32194 0.32639 0.33480 0.33883 0.34131 0.34759 0.34969 0.36094 0.36565 0.36822 0.37205 0.37548 0.38071 0.38940 0.39180 0.39694 0.40048 0.40313 0.40997 0.41653 0.42046 0.42363 0.43396 0.43626 0.44188 0.45227 0.45472 0.46410 0.47433 0.48795 0.49680 0.50681 0.51583 0.53422 0.54504 0.55269 0.56003 0.57256 0.57551 0.59726 0.60245 0.61249 0.62618 0.63587 0.64613 0.65664 0.67269 0.69074 0.69727 0.70092 0.72159 0.73830 0.75212 0.79091 0.80592 0.81557 0.84245 0.86451 0.87140 0.89462 0.90419 0.91662 0.92293 0.92831 0.95269 0.96282 0.97438 0.98061 0.98551 1.00070 1.01285 1.01707 1.02096 1.03913 1.05432 1.06947 1.07651 1.09170 1.10722 1.11593 1.12200 1.12629 1.13120 1.13549 1.14626 1.14943 1.15884 1.18180 1.20158 1.22223 1.23218 1.25185 1.27202 1.28767 1.31650 1.33045 1.34692 1.39062 1.41202 1.46868 1.47376 1.49537 1.52565 5.16435 5.20740 5.30024 7.54170 22.31109 22.47519 22.49768 22.52320 22.55887 22.57732 22.58815 22.59106 22.60916 22.62871 22.64210 22.66563 22.68228 22.69204 22.69566 22.70077 22.77769 22.82103 31.51359 31.57842 191.80412 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.162703 -0.029647 -0.086789 -0.384483 -0.390173 -0.557249 -0.394237 0.387424 -0.502485 -0.042140 -0.447381 0.410628 -0.101386 -0.665188 -0.345372 -0.323413 -0.298190 -0.266911 -0.237478 -0.613466 -0.616266 0.213235 0.207008 0.236186 0.200419 0.205515 0.186734 0.206494 0.214811 0.197857 0.239644 0.279384 0.284505 0.250042 0.264145 0.220097 0.191884 0.226914 0.231189 0.188696 0.226296 0.227534 0.190661 0.228104 0.224145 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 S N N C C C C C C C C C C C C C C C C C C 0.162703 -0.029647 -0.086789 0.035760 0.002076 -0.120644 0.027069 0.387424 -0.064984 -0.042140 -0.447381 0.410628 -0.101386 -0.101299 -0.095331 -0.059268 0.113790 -0.039996 -0.006288 0.029060 0.026644 0.00000 7.46950456e-01 -3.52709980e-01 -1.17284938e-02 3.00310741e+02 2.07447896e+01 2.62734970e+02 -2.12097383e+01 5.87578127e-01 1.47317119e+02 -15.2625 -3.1091 -1.1945 -0.0013 -0.0008 0.0013 15.1960 24.2212 31.2803 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7569 23.3478 31.0368 53.4061 75.9439 83.2247 91.8652 143.7013 151.4598 167.0763 179.8959 207.4498 213.3447 231.7699 248.5370 262.8001 266.8205 318.7419 333.8967 340.2935 365.2257 374.4290 390.6124 418.4544 435.5891 443.5753 446.4642 479.6185 519.9414 537.1745 567.5577 604.0209 630.4283 648.5989 680.8365 731.2931 742.9625 764.1361 778.1053 789.5235 801.5082 816.5013 831.6937 849.6384 860.2466 881.6456 886.8350 929.8632 956.3885 960.1471 969.6855 990.1893 994.7308 1020.8079 1020.9992 1035.8110 1039.6772 1065.6209 1069.9992 1090.4544 1091.1117 1112.6637 1115.2851 1124.8141 1137.5590 1145.0529 1162.0102 1199.7820 1206.8141 1219.7818 1233.6240 1246.0894 1252.4898 1260.2046 1266.5926 1271.1923 1292.8407 1296.9388 1316.5773 1325.3797 1338.1574 1341.7357 1355.2613 1362.8003 1364.8638 1376.6852 1407.3962 1421.7968 1442.0594 1442.3166 1449.3225 1459.3556 1462.8632 1463.3773 1463.7962 1467.2142 1470.0705 1471.6687 1474.1082 1477.8158 1478.6091 1485.4552 1547.4984 1557.6708 1616.3181 2851.0331 2854.0339 2871.3103 2956.4033 2969.2569 2971.9244 2976.0207 2977.1110 3017.0021 3020.8094 3027.5563 3030.8191 3031.7424 3040.6113 3045.8993 3057.1482 3069.0770 3079.1676 3087.0331 3124.9247 3126.0931 3138.8737 3153.2274 3168.9577 3.6462 3.4392 3.5158 3.7592 3.9665 3.3491 2.2190 3.5213 2.9013 2.7363 4.0353 4.3988 1.0898 1.3795 2.7741 3.0997 2.9651 3.8493 2.7562 2.5068 4.1404 3.0905 3.6081 3.2727 2.7762 3.1403 4.3215 2.1005 2.7364 3.3552 3.8373 5.2964 5.5083 4.7087 6.2991 3.6530 3.4355 1.1894 1.3319 4.1942 3.1162 4.2253 1.5515 3.3002 2.3868 2.7267 1.6639 4.2553 1.8813 2.1295 1.3614 1.3796 1.3166 2.4858 2.1334 1.5755 2.1552 2.8012 1.8764 1.3619 2.1080 1.9197 1.2960 1.6149 1.4309 1.5494 1.1609 1.3767 1.3216 1.4802 2.1447 1.7307 1.4589 1.6910 2.4431 1.3331 1.7848 1.3388 1.3999 1.4985 1.8440 1.5737 1.4656 2.8789 1.3837 2.4782 7.4518 1.1388 1.1680 2.1857 1.0960 1.2308 1.0864 1.0512 1.0940 1.0697 1.9573 1.2950 1.0617 1.0814 1.1542 1.0536 7.4778 8.2927 6.5166 1.0576 1.0647 1.0613 1.0617 1.0667 1.0662 1.0632 1.0606 1.0958 1.0732 1.0805 1.0806 1.1026 1.1024 1.0571 1.0942 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