Gaussian 09 GINC-KIMIK2124 CBGUSER 000078488 EM64L-G09RevD.01 13-Jun-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 288.2187999999998 0 1 AuxInfo=1/0/N:20,22,21,23,16,18,17,19,14,15,10,12,11,13,8,9,6,7,2,4,3,5,1/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,13)(12,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2/rA:35ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s1s6;s1s7;s2;s3;s4s10;s5s11;s8;s9s14;s10;s11;s12;s13;s16;s17;s18s20;s19s21;s2;s3;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24370.inp" -scrdir="/scratch/" chk=000078488.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 000078488 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 8 9 6 10 24 7 11 25 6 12 7 13 8 9 14 15 12 16 13 17 18 19 15 26 27 20 28 21 29 22 30 23 31 22 32 23 33 34 35 1.3616 1.3589 1.367 1.3713 1.0117 1.3644 1.3713 1.0117 1.3143 1.3759 1.3113 1.376 1.4141 1.4192 1.3785 1.3754 1.3922 1.3953 1.3922 1.3953 1.4051 1.4052 1.4154 1.0813 1.0812 1.3987 1.0841 1.3988 1.084 1.4004 1.0854 1.4005 1.0852 1.3969 1.0872 1.3967 1.0872 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 10 7 7 11 6 7 2 2 4 3 3 5 1 1 6 1 1 7 2 2 12 3 3 13 4 4 10 5 5 11 8 8 15 9 9 14 10 10 20 11 11 21 12 12 22 13 13 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 2 2 3 3 3 4 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 10 24 24 11 25 25 12 13 4 8 8 5 9 9 6 14 14 7 15 15 12 16 16 13 17 17 10 18 18 11 19 19 15 26 26 14 27 27 20 28 28 21 29 29 22 30 30 23 31 31 22 32 32 23 33 33 20 34 34 21 35 35 106.7958 107.78 126.3401 125.8798 107.6014 126.4919 125.9067 105.041 104.8605 111.9601 123.0543 124.9856 112.3208 122.8749 124.8044 122.2742 110.2249 127.5009 122.0951 110.5674 127.3375 104.3865 132.2875 123.326 104.3872 132.2956 123.3172 110.8323 130.0035 119.1642 110.8302 130.0003 119.1695 106.2838 126.7634 126.9528 106.1281 126.9069 126.965 116.7468 121.8615 121.3917 116.7465 121.8551 121.3984 118.4976 121.0513 120.451 118.4955 121.0512 120.4533 121.2477 119.3307 119.4216 121.256 119.3212 119.4228 121.0176 119.4272 119.5552 121.0154 119.4259 119.5587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 10 10 24 24 6 6 24 24 11 11 25 25 7 7 25 25 12 12 6 6 13 13 7 7 2 2 4 4 3 3 5 5 1 1 6 6 1 1 7 7 2 2 16 16 2 2 12 12 3 3 17 17 3 3 13 13 4 4 10 10 5 5 11 11 8 8 26 26 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 16 16 32 32 17 17 33 33 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 6 6 12 12 7 7 13 13 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 6 14 7 15 4 8 4 8 12 16 12 16 5 9 5 9 13 17 13 17 2 8 10 18 3 9 11 19 1 14 1 14 1 15 1 15 15 26 15 26 14 27 14 27 4 18 4 18 20 28 20 28 5 19 5 19 21 29 21 29 22 30 22 30 23 31 23 31 9 27 9 27 22 32 22 32 23 33 23 33 20 34 20 34 21 35 21 35 18 34 18 34 19 35 19 35 -179.9698 0.0071 179.9882 -0.0053 0.0184 179.9907 -179.9896 -0.0172 -0.0118 179.9858 179.9962 -0.0063 0.0059 179.9934 -179.9934 -0.0059 -0.0022 179.9846 179.9971 -0.0161 -0.0164 -179.9881 0.0086 -179.9956 -0.0068 -179.9941 0.0053 -179.9973 -0.0004 -179.9731 179.9683 -0.0044 0.0255 -179.9821 -179.9885 0.0039 -0.0062 -179.9976 179.9692 -0.0222 0.0016 -179.9993 -179.9915 0.0076 0.0021 -179.9942 -179.9956 0.008 -179.9958 0.0039 0.0014 -179.999 -0.0019 -179.9996 -179.9902 0.0121 -179.9922 0.0022 -0.0074 179.9869 179.9964 -0.0003 -0.0081 179.9953 179.9966 -0.0037 -0.0062 179.9935 0.0027 -179.9964 179.9941 -0.005 -0.0106 179.993 179.9897 -0.0067 -0.0029 -179.9969 -179.9973 0.0087 -0.0009 -179.9964 179.9958 0.0003 -0.0037 179.9965 179.9966 -0.0031 0.0106 -179.9939 -179.993 0.0025 0.0084 -179.9918 -179.9976 0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 210 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 10382 LenP2D= 33210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.00D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01835 0.01902 0.02032 0.02049 0.02049 0.02071 0.02072 0.02077 0.02078 0.02097 0.02104 0.02104 0.02110 0.02116 0.02116 0.02117 0.02118 0.02123 0.02125 0.02128 0.02132 0.02132 0.02135 0.02138 0.02139 0.02143 0.02147 0.02161 0.02259 0.02313 0.02385 0.02412 0.13637 0.15679 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16031 0.16039 0.18032 0.22000 0.22014 0.22592 0.22642 0.22838 0.23774 0.24029 0.24557 0.24631 0.24916 0.24996 0.25000 0.25001 0.25051 0.31720 0.35135 0.35143 0.35162 0.35193 0.35352 0.35372 0.35509 0.35539 0.35837 0.35851 0.36787 0.39407 0.39562 0.41673 0.41731 0.42503 0.42806 0.43606 0.44290 0.44339 0.44365 0.45306 0.45561 0.45684 0.45692 0.45767 0.45807 0.45989 0.46216 0.46508 0.47455 0.49805 0.50080 0.50751 0.51376 0.52178 0.52954 0.60185 0.61205 RFO step: Lambda=-2.04708121D-06. 1 2 0.00034894 0.00000023 0.00000020 0.00000007 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 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 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 2.68349 2.68328 2.65739 2.64749 1.92368 2.65755 2.64745 1.92369 2.55713 2.66225 2.55726 2.66223 2.72295 2.72280 2.63249 2.63262 2.72521 2.66360 2.72519 2.66359 2.67381 2.67381 2.71105 2.05454 2.05453 2.66797 2.06917 2.66798 2.06917 2.66277 2.06718 2.66278 2.06718 2.69697 2.07024 2.69697 2.07024 2.06984 2.06984 1.85308 1.87427 2.18359 2.22532 1.87430 2.18360 2.22529 1.82979 1.82982 1.96275 2.13828 2.18215 1.96265 2.13835 2.18219 2.04472 1.91026 2.32821 2.04498 1.91030 2.32790 1.82831 2.31803 2.13684 1.82833 2.31801 2.13685 1.92966 2.26149 2.09203 1.92969 2.26145 2.09204 1.87560 2.17554 2.23205 1.87554 2.17554 2.23211 2.03640 2.13474 2.11204 2.03640 2.13475 2.11203 2.05848 2.09760 2.12710 2.05848 2.09762 2.12708 2.12271 2.08133 2.07914 2.12271 2.08133 2.07914 2.11989 2.08657 2.07672 2.11989 2.08656 2.07673 3.14157 -0.00003 -3.14156 0.00002 -0.00008 3.14157 3.14156 0.00002 0.00005 -3.14155 3.14159 -0.00001 -0.00003 3.14158 -3.14159 0.00002 0.00001 -3.14158 3.14157 -0.00002 0.00008 -3.14157 -0.00004 3.14156 0.00003 -3.14158 -0.00002 3.14158 0.00000 -3.14159 -3.14153 0.00006 0.00005 -3.14153 -3.14152 0.00008 0.00003 -3.14158 -3.14157 0.00001 0.00000 3.14159 3.14158 -0.00002 0.00000 3.14158 -3.14159 -0.00001 -3.14158 0.00000 0.00001 3.14159 0.00000 3.14159 -3.14159 -0.00001 -3.14159 0.00001 0.00000 -3.14158 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -0.00002 3.14158 -3.14159 0.00001 0.00000 3.14159 -3.14158 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00017 0.00021 -0.00014 -0.00023 -0.00003 -0.00019 -0.00023 -0.00003 -0.00038 -0.00020 -0.00044 -0.00021 0.00004 0.00008 -0.00019 -0.00023 -0.00029 0.00011 -0.00029 0.00011 0.00004 0.00005 0.00019 -0.00001 -0.00001 -0.00008 -0.00002 -0.00008 -0.00002 0.00002 -0.00003 0.00001 -0.00003 -0.00005 0.00000 -0.00005 0.00000 -0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00007 0.00006 -0.00007 -0.00001 0.00008 -0.00004 -0.00003 0.00007 0.00010 -0.00003 -0.00007 0.00007 -0.00003 -0.00004 -0.00005 0.00002 0.00003 -0.00006 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00015 -0.00019 0.00004 0.00015 -0.00019 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00021 -0.00010 -0.00011 0.00006 -0.00010 0.00004 -0.00016 0.00010 0.00006 -0.00018 0.00012 0.00006 0.00004 -0.00006 0.00002 0.00003 -0.00005 0.00002 0.00015 0.00119 -0.00135 0.00018 0.00119 -0.00137 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00004 0.00000 0.00020 -0.00020 0.00001 0.00018 -0.00019 0.00000 -0.00027 0.00027 0.00001 -0.00028 0.00027 -0.00007 -0.00019 0.00026 -0.00007 -0.00019 0.00026 0.00005 0.00007 -0.00004 -0.00004 0.00017 0.00006 0.00009 -0.00002 -0.00010 -0.00008 -0.00001 0.00001 0.00006 0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00016 -0.00005 0.00010 0.00008 -0.00006 -0.00002 0.00004 0.00003 0.00007 0.00004 -0.00005 -0.00008 0.00000 0.00000 -0.00005 -0.00004 -0.00006 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 2.68413 2.68402 2.65700 2.64688 1.92361 2.65704 2.64684 1.92361 2.55636 2.66174 2.55639 2.66171 2.72301 2.72299 2.63195 2.63197 2.72443 2.66387 2.72443 2.66387 2.67391 2.67391 2.71146 2.05450 2.05449 2.66775 2.06910 2.66775 2.06910 2.66280 2.06708 2.66280 2.06708 2.69683 2.07023 2.69683 2.07023 2.06977 2.06977 1.85294 1.87452 2.18341 2.22525 1.87452 2.18342 2.22525 1.82998 1.82997 1.96243 2.13815 2.18260 1.96242 2.13818 2.18259 2.04493 1.91016 2.32810 2.04504 1.91020 2.32794 1.82815 2.31813 2.13691 1.82816 2.31812 2.13691 1.92970 2.26143 2.09206 1.92972 2.26141 2.09206 1.87575 2.17673 2.23070 1.87572 2.17672 2.23074 2.03638 2.13474 2.11207 2.03638 2.13474 2.11206 2.05848 2.09780 2.12690 2.05848 2.09781 2.12690 2.12272 2.08106 2.07941 2.12272 2.08105 2.07941 2.11982 2.08638 2.07699 2.11982 2.08637 2.07699 -3.14157 0.00003 3.14158 -0.00002 0.00009 -3.14155 -3.14154 0.00000 -0.00005 3.14155 3.14158 0.00000 0.00003 -3.14159 -3.14157 0.00001 -0.00001 3.14158 3.14158 -0.00001 -0.00009 3.14156 0.00005 -3.14155 -0.00003 3.14158 0.00002 -3.14158 0.00006 -3.14155 -3.14159 -0.00001 0.00004 -3.14153 -3.14157 0.00004 -0.00003 3.14158 3.14158 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14158 3.14158 0.00000 3.14158 -0.00001 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00002 -3.14158 3.14159 -0.00001 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000438 0.000078 0.002132 0.000349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.837489e-06 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 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 8 9 6 10 24 7 11 25 6 12 7 13 8 9 14 15 12 16 13 17 18 19 15 26 27 20 28 21 29 22 30 23 31 22 32 23 33 34 35 1.42 1.4199 1.4062 1.401 1.018 1.4063 1.401 1.018 1.3532 1.4088 1.3532 1.4088 1.4409 1.4408 1.3931 1.3931 1.4421 1.4095 1.4421 1.4095 1.4149 1.4149 1.4346 1.0872 1.0872 1.4118 1.095 1.4118 1.095 1.4091 1.0939 1.4091 1.0939 1.4272 1.0955 1.4272 1.0955 1.0953 1.0953 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 6 6 10 7 7 11 6 7 2 2 4 3 3 5 1 1 6 1 1 7 2 2 12 3 3 13 4 4 10 5 5 11 8 8 15 9 9 14 10 10 20 11 11 21 12 12 22 13 13 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 2 2 3 3 3 4 5 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 10 24 24 11 25 25 12 13 4 8 8 5 9 9 6 14 14 7 15 15 12 16 16 13 17 17 10 18 18 11 19 19 15 26 26 14 27 27 20 28 28 21 29 29 22 30 30 23 31 31 22 32 32 23 33 33 20 34 34 21 35 35 106.1736 107.3877 125.1106 127.5017 107.3893 125.111 127.4998 104.8391 104.8407 112.4575 122.5146 125.028 112.4513 122.5182 125.0305 117.1536 109.45 133.3964 117.1687 109.4522 133.3791 104.7544 132.8134 122.4322 104.7557 132.8121 122.4322 110.5614 129.5739 119.8648 110.563 129.5718 119.8652 107.4637 124.6493 127.8869 107.4605 124.649 127.8905 116.6774 122.3116 121.011 116.6774 122.3123 121.0103 117.9422 120.1837 121.8741 117.942 120.185 121.873 121.6225 119.2515 119.126 121.6224 119.2514 119.1262 121.4609 119.5515 118.9875 121.4608 119.5512 118.988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 10 10 24 24 6 6 24 24 11 11 25 25 7 7 25 25 12 12 6 6 13 13 7 7 2 2 4 4 3 3 5 5 1 1 6 6 1 1 7 7 2 2 16 16 2 2 12 12 3 3 17 17 3 3 13 13 4 4 10 10 5 5 11 11 8 8 26 26 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 16 16 32 32 17 17 33 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 6 6 12 12 7 7 13 13 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 6 14 7 15 4 8 4 8 12 16 12 16 5 9 5 9 13 17 13 17 2 8 10 18 3 9 11 19 1 14 1 14 1 15 1 15 15 26 15 26 14 27 14 27 4 18 4 18 20 28 20 28 5 19 5 19 21 29 21 29 22 30 22 30 23 31 23 31 9 27 9 27 22 32 22 32 23 33 23 33 20 34 20 34 21 35 21 35 18 34 18 34 19 35 19 -180.0015 -0.0018 180.0018 0.0012 -0.0045 -180.0014 -180.0017 0.0014 0.0026 180.0024 179.9997 -0.0005 -0.0016 -180.0005 -179.9997 0.0013 0.0008 180.001 179.9988 -0.001 0.0043 180.0011 -0.0025 -180.002 0.0017 180.0006 -0.0012 -180.0007 -0.0002 -179.9998 -179.9967 0.0037 0.0028 -179.9964 -179.9959 0.0048 0.0017 180.0006 180.0014 0.0003 -0.0002 -180.0004 179.9991 -0.0011 -0.0001 -180.0006 180.0001 -0.0004 180.0006 0.0 0.0003 -180.0003 0.0002 -180.0002 180.0001 -0.0003 180.0001 0.0003 0.0003 -179.9995 -180.0005 -0.0002 0.0001 180.0004 -180.0004 -0.0002 0.0001 180.0003 -0.001 -180.0007 180.0002 0.0004 -0.0001 -180.0003 180.0005 0.0003 0.0 -180.0001 179.9997 -0.0003 0.0001 180.0004 -180.0002 0.0001 0.0001 180.0002 -180.0 0.0 -0.0001 -180.0004 180.0001 -0.0002 -0.0002 -180.0002 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2187999999998 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0.0015 0.1994 0.0390 -0.0134 -0.0266 -2498.1576 -2728.1817 -314.3802 0.1223 -0.0238 0.0276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2187999999998 AuxInfo=1/0/N:20,22,21,23,16,18,17,19,14,15,10,12,11,13,8,9,6,7,2,4,3,5,1/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,13)(12,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2/rA:35ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s1s6;s1s7;s2;s3;s4s10;s5s11;s8;s9s14;s10;s11;s12;s13;s16;s17;s18s20;s19s21;s2;s3;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845925 0.000000 2.846244 5.185254 0.000000 3.719771 2.293980 6.538015 0.000000 3.719841 6.537769 2.294028 7.228494 0.000000 2.441398 1.406229 5.214606 1.353174 6.081069 0.000000 2.441433 5.214312 1.406314 6.081053 1.353246 4.862440 0.000000 1.420043 2.496402 4.243576 2.479038 4.749678 1.440921 3.621800 0.000000 1.419929 4.243178 2.496453 4.749659 2.479061 3.621745 1.440845 2.270689 0.000000 4.220656 1.400989 6.566665 2.343398 7.928860 2.262240 6.611528 3.642775 5.593917 0.000000 4.220924 6.566687 1.400971 7.929065 2.343402 6.611789 2.262316 5.594233 3.642784 7.937604 0.000000 4.592772 2.252012 7.258234 1.408804 8.267647 2.189125 7.031154 3.594068 5.810797 1.442117 8.658027 0.000000 4.592917 7.258095 2.252009 8.267711 1.408793 7.031257 2.189195 5.810920 3.594065 8.657898 1.442106 9.181691 0.000000 2.296637 3.844250 4.713606 3.176145 4.522877 2.602889 3.708092 1.393055 2.279979 4.864641 5.920468 4.513855 5.791834 0.000000 2.296630 4.713436 3.844282 4.523067 3.175891 3.708203 2.602712 2.279971 1.393124 5.920428 4.864534 5.791970 4.513621 1.434626 0.000000 5.400477 2.575575 7.452525 3.680357 9.040036 3.656334 7.696059 4.996337 6.810145 1.409514 8.766638 2.499338 9.635719 6.257757 7.258777 0.000000 5.400793 7.452678 2.575543 9.040318 3.680355 7.696407 3.656407 6.810540 4.996346 8.766747 1.409512 9.635936 2.499328 7.258864 6.257666 9.432087 0.000000 6.001765 3.596276 8.670387 2.554710 9.658855 3.579390 8.436703 4.945695 7.191351 2.472617 10.069470 1.414921 10.593145 5.728431 7.073560 2.902847 11.029367 0.000000 6.001898 8.670257 3.596270 9.658893 2.554678 8.436788 3.579454 7.191433 4.945685 10.069351 2.472613 10.593136 1.414920 7.073353 5.728135 11.029171 2.902846 12.003522 0.000000 6.612546 3.770119 8.814667 4.208748 10.305978 4.586472 8.975895 6.009010 7.994175 2.401431 10.146432 2.817136 10.970428 7.150604 8.288234 1.411829 10.838594 2.474161 12.372734 0.000000 6.612832 8.814788 3.770100 10.306218 4.208739 8.976200 4.586555 7.994504 6.009021 10.146523 2.401436 10.970616 2.817133 8.288238 7.150446 10.838592 1.411836 12.372907 2.474163 12.243508 0.000000 6.863089 4.161395 9.346501 3.777456 10.578595 4.557195 9.297639 5.988850 8.156967 2.793301 10.724736 2.419906 11.396349 6.929447 8.209432 2.478513 11.556303 1.409076 12.811016 1.427176 12.938981 0.000000 6.863298 9.346495 4.161384 10.578726 3.777437 9.297828 4.557275 8.157161 5.988852 10.724721 2.793303 11.396434 2.419907 8.209310 6.929203 11.556207 2.478515 12.811099 1.409081 12.938896 1.427173 13.507510 0.000000 2.604694 1.017970 4.476645 3.260883 6.093010 2.158799 4.741312 2.792532 4.014791 2.176118 5.816141 3.248380 6.648502 4.184302 4.771327 2.987229 6.594996 4.549994 8.043342 4.338024 7.980795 4.961416 8.609409 0.000000 2.605170 4.476822 1.017971 6.093422 3.260946 4.741790 2.158882 4.015407 2.792641 5.816254 2.176084 6.648787 3.248370 4.771703 4.184496 6.594941 2.987159 8.043598 4.549975 7.980766 4.337969 8.609522 4.961378 3.665179 0.000000 3.340442 4.383563 5.794745 3.104217 5.445748 3.005044 4.743175 2.201099 3.336887 5.168678 6.978589 4.512417 6.766950 1.087215 2.270657 6.577506 8.329988 5.543972 7.998732 7.289240 9.329730 6.854134 9.186367 4.911491 5.854720 0.000000 3.340414 5.794589 4.383418 5.446025 3.103749 4.743319 3.004750 3.336878 2.201156 6.978590 5.168343 6.767169 4.511942 2.270688 1.087211 8.329936 6.577164 7.999055 5.543404 9.329791 7.288805 9.186592 6.853606 5.854324 4.911516 2.770005 0.000000 5.575265 2.948701 7.258164 4.541966 9.052501 4.246659 7.699392 5.444501 6.993009 2.198997 8.495357 3.500523 9.494314 6.787090 7.631083 1.094959 9.011858 3.997760 10.853980 2.187486 10.423528 3.472763 11.253744 2.987826 6.326016 7.245394 8.717289 0.000000 5.575645 7.258450 2.948675 9.052886 4.541976 7.699848 4.246733 6.993519 5.444525 8.495578 2.199002 9.494632 3.500515 7.631279 6.787078 9.011960 1.094958 10.854266 3.997757 10.423620 2.187484 11.253928 3.472759 6.326229 2.987751 8.717479 7.245139 8.483337 0.000000 6.549088 4.431516 9.318359 2.865856 10.093645 4.113550 8.940356 5.344738 7.615140 3.467257 10.718249 2.180598 11.123580 5.891073 7.300345 3.996731 11.755832 1.093905 12.519639 3.473944 13.066176 2.193172 13.410622 5.428281 8.772870 5.504441 8.135930 5.091657 11.655796 0.000000 6.549171 9.318160 4.431526 10.093616 2.865833 8.940368 4.113617 7.615129 5.344737 10.718073 3.467259 11.123512 2.180611 7.300053 5.890731 11.755592 3.996729 12.519588 1.093905 13.065961 3.473938 13.410495 2.193165 8.772543 5.428283 8.135490 5.503825 11.655470 5.091654 12.958205 0.000000 7.553143 4.711255 9.598399 5.303754 11.208021 5.633677 9.864922 7.039817 8.954402 3.400560 10.891249 3.912325 11.795764 8.215777 9.319162 2.169101 11.485558 3.453760 13.184124 1.095525 12.896968 2.181518 13.672511 5.150192 8.715311 8.379644 10.371842 2.511337 10.987478 4.365425 13.922107 0.000000 7.553453 9.598589 4.711232 11.208304 5.303746 9.865274 5.633760 8.954775 7.039829 10.891401 3.400564 11.796001 3.912322 9.319196 8.215633 11.485619 2.169107 13.184343 3.453764 12.897024 1.095525 13.672644 2.181518 8.715426 5.150126 10.371817 8.379217 10.987456 2.511331 13.922361 4.365420 13.487337 0.000000 7.934353 5.255229 10.440482 4.703378 11.643737 5.592590 10.372805 7.010420 9.207850 3.888255 11.819685 3.417074 12.481527 7.878756 9.197369 3.456496 12.648782 2.169702 13.896411 2.179829 14.032932 1.095312 14.601696 6.053839 9.704501 7.712804 10.147068 4.359403 12.335249 2.527044 14.483520 2.491212 14.761476 0.000000 7.934548 10.440470 5.255218 11.643847 4.703350 10.372976 5.592664 9.208014 7.010416 11.819668 3.888256 12.481600 3.417073 9.197203 7.878479 12.648692 3.456503 13.896483 2.169704 14.032851 2.179831 14.601692 1.095311 9.704390 6.053801 10.146783 7.712233 12.335079 4.359402 14.483631 2.527026 14.761350 2.491220 15.695696 0.000000 0.8204544 0.0942372 0.0845283 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 10369 LenP2D= 32988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.77D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 234 234 234 234 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -985.715225321325 -985.823203317077 -0.107977995752 -985.963142436791 -0.139939119714 -985.368733807812 0.594408628978 -985.996928877582 -0.628195069769 -986.052870217746 -0.055941340164 -986.053717028678 -0.000846810932 -986.053744620979 -0.000027592301 -986.053751705443 -0.000007084464 -986.053790143521 -0.000038438078 -986.053790082886 0.000000060636 -986.053790514583 -0.000000431697 -986.053790583884 -0.000000069301 -986.053790612560 -0.000000028676 -986.053790613061 -0.000000000501 -986.053790613167 -0.000000000106 -986.053790613183 -0.000000000016 -986.053790613 17 9.832228308565e+02 -5.590327493242e+03 1.973685105644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916589. IVT= 215724 IEndB= 215724 NGot= 4160749568 MDV= 3636123540 LenX= 3636123540 LenY= 3636058583 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.74664235e-03 -1.88273276e+00 -8.90536253e-04 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 8 7 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 -0.001508585 -0.046202135 -0.000004523 0.018890448 -0.032899968 -0.000035176 -0.017779166 -0.034299974 -0.000019107 -0.014536183 0.040128154 -0.000015355 0.016928322 0.040690081 0.000037763 0.024256391 -0.006057079 0.000025209 -0.032441907 -0.003530288 -0.000038634 -0.025911270 0.025810023 -0.000003363 0.032237473 0.022449874 0.000015724 -0.002485547 -0.029814161 0.000001762 0.003190987 -0.030299522 -0.000000536 -0.032667130 0.020512570 0.000023460 0.033735554 0.020428381 0.000012475 -0.000788635 0.015812996 0.000005686 -0.000995328 0.017535662 -0.000000683 0.000743540 -0.007031271 -0.000003608 -0.000753242 -0.006886073 -0.000001122 -0.007228689 0.006457287 0.000002323 0.007108209 0.006239982 0.000004240 0.001362337 -0.018652247 0.000004259 -0.001423133 -0.018787827 -0.000019153 -0.007198227 0.016198287 -0.000001203 0.007254316 0.016329066 0.000011233 0.005154060 -0.002938494 -0.000005617 -0.005199643 -0.002741188 -0.000001183 -0.004626005 0.000526868 -0.000000554 0.004650899 0.000490252 0.000001262 0.002086570 -0.007279727 -0.000005679 -0.002089342 -0.007307671 -0.000007286 -0.000433998 0.006297347 0.000002488 0.000481219 0.006403767 0.000003934 -0.003297627 -0.004703698 0.000002502 0.003311431 -0.004713509 0.000001607 -0.005491587 0.000921928 0.000001785 0.005463486 0.000912308 0.000005068 0.046202135 0.014103753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -986.079889564865 -986.079943695395 -0.000054130530 -986.079929273700 0.000014421695 -986.079948760849 -0.000019487149 -986.079958517710 -0.000009756861 -986.079958608613 -0.000000090903 -986.079958818388 -0.000000209775 -986.079958889536 -0.000000071148 -986.079958919394 -0.000000029858 -986.079958919727 -0.000000000333 -986.079958919763 -0.000000000036 -986.079958919789 -0.000000000026 -986.079958920 12 9.813505589918e+02 -5.537562580075e+03 1.948501588886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916589. IVT= 215724 IEndB= 215724 NGot= 4160749568 MDV= 3636123540 LenX= 3636123540 LenY= 3636058583 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= 32385 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 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 -18.854611 -14.064314 -14.064311 -13.998723 -13.998717 -9.989474 -9.989455 -9.986989 -9.986988 -9.956370 -9.956369 -9.936542 -9.936539 -9.926807 -9.926557 -9.920211 -9.920208 -9.914007 -9.914005 -9.910225 -9.910222 -9.909145 -9.909144 -1.039767 -0.947709 -0.945843 -0.817946 -0.817577 -0.780472 -0.776562 -0.752429 -0.737267 -0.692586 -0.682193 -0.681060 -0.660181 -0.612444 -0.583738 -0.579609 -0.577227 -0.557944 -0.552177 -0.536379 -0.521066 -0.506270 -0.500089 -0.479345 -0.466002 -0.454527 -0.437422 -0.431886 -0.408409 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-0.03255 0.13941 0.20878 1.17434 0.81397 0.77042 0.32233 0.92436 0.80793 0.84535 -0.03253 0.13928 0.20880 1.17439 0.81387 0.77015 0.36309 0.80117 0.86837 0.87865 -0.10705 -0.07894 0.21838 1.17439 0.81387 0.77014 0.36303 0.80114 0.86850 0.87863 -0.10705 -0.07883 0.21837 1.17433 0.81397 0.76196 0.30378 0.80480 0.96126 0.82826 -0.05345 -0.09909 0.20816 1.17433 0.81397 0.76196 0.30376 0.80481 0.96127 0.82826 -0.05342 -0.09912 0.20815 1.17435 0.81394 0.76276 0.40054 0.92842 0.84926 0.82022 -0.08799 0.08278 0.22737 1.17435 0.81394 0.76276 0.40051 0.92843 0.84926 0.82022 -0.08797 0.08276 0.22737 1.17433 0.81412 0.75189 0.53991 0.91390 0.93073 0.78814 0.08561 0.13481 0.23611 1.17433 0.81412 0.75189 0.53990 0.91392 0.93067 0.78813 0.08564 0.13479 0.23612 1.17433 0.81415 0.74532 0.53982 0.91508 0.91964 0.79711 0.06245 0.14506 0.25702 1.17433 0.81415 0.74532 0.53982 0.91508 0.91963 0.79711 0.06248 0.14504 0.25702 1.17437 0.81407 0.75191 0.55876 0.91054 0.94574 0.75932 0.07660 0.11939 0.23536 1.17437 0.81407 0.75191 0.55876 0.91054 0.94573 0.75932 0.07663 0.11937 0.23537 1.17442 0.81417 0.75542 0.52618 0.91012 0.92873 0.75952 0.00896 0.08413 0.25079 1.17442 0.81417 0.75542 0.52619 0.91011 0.92873 0.75952 0.00894 0.08416 0.25079 1.17441 0.81417 0.75379 0.52452 0.93771 0.90112 0.76646 0.15124 -0.04822 0.25595 1.17441 0.81417 0.75379 0.52452 0.93771 0.90112 0.76646 0.15124 -0.04821 0.25595 0.48767 0.19523 0.48768 0.19524 0.50673 0.20898 0.50673 0.20898 0.51426 0.25139 0.51426 0.25139 0.51270 0.23498 0.51270 0.23498 0.51551 0.25869 0.51551 0.25869 0.51546 0.25664 0.51546 0.25664 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 O N 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 -0.327201 -0.450758 -0.450814 -0.046136 -0.046195 0.025641 0.025760 0.297917 0.297806 0.296026 0.296034 0.028356 0.028373 -0.369535 -0.369519 -0.369970 -0.369971 -0.346058 -0.346063 -0.212445 -0.212444 -0.231147 -0.231146 0.317103 0.317084 0.284287 0.284291 0.234345 0.234346 0.252319 0.252320 0.225794 0.225794 0.227903 0.227904 0.00000 -7.27138506e-05 -1.76822108e+00 -1.51784642e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -4.4944 -0.0004 4.4944 -127.5038 -117.3855 -140.4241 0.0020 -0.0009 0.0013 0.9340 11.0523 -11.9863 0.0020 -0.0009 0.0013 0.0185 -20.0053 -0.0347 0.0286 -66.7696 -0.0171 0.0113 3.0567 -0.0122 0.0025 -12688.1468 -1583.3908 -150.8697 0.6836 0.0035 0.7473 -0.0418 -0.0123 -0.0729 -2518.7559 -2715.1063 -364.8835 0.0082 -0.0181 0.2900 0 -986.0799589 3.838E-9 1.483E-4 0.694381,8.2171031,-8.911484,0.001491,-0.0007015,0.001002 C01 [X(C18H12N4O1)] -0.0000727 -1.7682211 -0.0001518 @ -0.000024445 -0.000181391 -0.000003112 -0.000240747 0.000144508 0.000005849 0.000218405 0.000194590 -0.000002128 0.000170976 -0.000422370 0.000007686 -0.000228160 -0.000438117 -0.000003287 -0.000345081 0.000180678 -0.000008980 0.000454318 0.000102961 0.000004215 0.000024215 0.000164878 0.000002197 -0.000032441 0.000288157 0.000000567 0.000143084 0.000335259 -0.000001478 -0.000144358 0.000331045 0.000000100 0.000314388 -0.000101691 -0.000002068 -0.000316718 -0.000091659 0.000001308 -0.000433525 -0.000246333 -0.000002053 0.000436636 -0.000303332 0.000001290 -0.000126567 -0.000122948 -0.000001083 0.000136723 -0.000124464 -0.000000042 -0.000009636 0.000063523 -0.000000757 0.000016680 0.000055963 0.000000329 0.000029800 0.000074648 -0.000000139 -0.000036248 0.000072533 0.000000120 -0.000017277 -0.000086804 -0.000000116 0.000015202 -0.000080363 0.000000041 -0.000022801 0.000012706 0.000000837 0.000021598 0.000013471 0.000000092 0.000138222 0.000088987 -0.000000127 -0.000138868 0.000091179 -0.000000080 -0.000004838 0.000019215 0.000000255 0.000003403 0.000019128 0.000000207 -0.000016144 -0.000037744 0.000000093 0.000014172 -0.000036654 -0.000000045 0.000028270 -0.000019819 0.000000185 -0.000028472 -0.000019669 -0.000000072 0.000019676 0.000030212 0.000000358 -0.000019442 0.000029719 -0.000000165 288.2187999999998 AuxInfo=1/0/N:20,22,21,23,16,18,17,19,14,15,10,12,11,13,8,9,6,7,2,4,3,5,1/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,13)(12,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2/rA:35ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s1s6;s1s7;s2;s3;s4s10;s5s11;s8;s9s14;s10;s11;s12;s13;s16;s17;s18s20;s19s21;s2;s3;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000078488 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2187999999998 0 1 AuxInfo=1/0/N:20,22,21,23,16,18,17,19,14,15,10,12,11,13,8,9,6,7,2,4,3,5,1/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,13)(12,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2/rA:35ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s1s6;s1s7;s2;s3;s4s10;s5s11;s8;s9s14;s10;s11;s12;s13;s16;s17;s18s20;s19s21;s2;s3;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25112.inp" -scrdir="/scratch/" chk=000078488-Freq.chk nprocshared=8 mem=31GB #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 000078488 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000454 0.000148 0.003286 0.000696 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.202739e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1621.6304415537 254 600 254 78 78 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 35 35 35 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 0 288.2187999999998 AuxInfo=1/0/N:20,22,21,23,16,18,17,19,14,15,10,12,11,13,8,9,6,7,2,4,3,5,1/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,13)(12,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2/rA:35ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s1s6;s1s7;s2;s3;s4s10;s5s11;s8;s9s14;s10;s11;s12;s13;s16;s17;s18s20;s19s21;s2;s3;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845925 0.000000 2.846244 5.185254 0.000000 3.719771 2.293981 6.538016 0.000000 3.719841 6.537769 2.294028 7.228495 0.000000 2.441399 1.406228 5.214607 1.353175 6.081070 0.000000 2.441434 5.214312 1.406314 6.081053 1.353246 4.862441 0.000000 1.420043 2.496402 4.243577 2.479039 4.749679 1.440922 3.621800 0.000000 1.419929 4.243178 2.496453 4.749659 2.479062 3.621745 1.440846 2.270689 0.000000 4.220656 1.400990 6.566666 2.343397 7.928860 2.262239 6.611529 3.642775 5.593917 0.000000 4.220924 6.566687 1.400970 7.929065 2.343401 6.611788 2.262316 5.594233 3.642784 7.937604 0.000000 4.592772 2.252013 7.258235 1.408804 8.267647 2.189124 7.031154 3.594068 5.810797 1.442116 8.658026 0.000000 4.592917 7.258095 2.252009 8.267712 1.408792 7.031257 2.189195 5.810921 3.594065 8.657899 1.442106 9.181691 0.000000 2.296637 3.844250 4.713607 3.176145 4.522877 2.602890 3.708092 1.393055 2.279980 4.864641 5.920469 4.513855 5.791834 0.000000 2.296630 4.713436 3.844283 4.523067 3.175891 3.708203 2.602713 2.279971 1.393124 5.920427 4.864534 5.791969 4.513622 1.434626 0.000000 5.400477 2.575574 7.452525 3.680357 9.040036 3.656333 7.696059 4.996337 6.810144 1.409514 8.766637 2.499339 9.635719 6.257757 7.258776 0.000000 5.400793 7.452677 2.575542 9.040319 3.680354 7.696407 3.656407 6.810540 4.996346 8.766747 1.409512 9.635935 2.499328 7.258864 6.257666 9.432086 0.000000 6.001765 3.596276 8.670388 2.554710 9.658856 3.579390 8.436703 4.945696 7.191351 2.472617 10.069470 1.414922 10.593146 5.728431 7.073560 2.902848 11.029367 0.000000 6.001898 8.670257 3.596270 9.658894 2.554677 8.436788 3.579454 7.191434 4.945686 10.069351 2.472613 10.593136 1.414920 7.073354 5.728136 11.029171 2.902846 12.003522 0.000000 6.612546 3.770119 8.814668 4.208749 10.305979 4.586472 8.975896 6.009011 7.994176 2.401431 10.146432 2.817137 10.970429 7.150604 8.288234 1.411830 10.838594 2.474162 12.372734 0.000000 6.612831 8.814788 3.770099 10.306218 4.208738 8.976200 4.586555 7.994504 6.009021 10.146523 2.401436 10.970616 2.817133 8.288238 7.150445 10.838591 1.411836 12.372908 2.474162 12.243508 0.000000 6.863089 4.161395 9.346502 3.777456 10.578595 4.557195 9.297639 5.988850 8.156966 2.793300 10.724735 2.419906 11.396349 6.929446 8.209431 2.478513 11.556303 1.409076 12.811015 1.427176 12.938980 0.000000 6.863299 9.346495 4.161384 10.578727 3.777436 9.297829 4.557275 8.157162 5.988853 10.724722 2.793303 11.396434 2.419907 8.209310 6.929203 11.556207 2.478516 12.811100 1.409081 12.938897 1.427173 13.507510 0.000000 2.604694 1.017970 4.476646 3.260883 6.093011 2.158799 4.741312 2.792532 4.014792 2.176118 5.816141 3.248380 6.648503 4.184302 4.771327 2.987228 6.594996 4.549994 8.043342 4.338024 7.980795 4.961415 8.609410 0.000000 2.605170 4.476822 1.017971 6.093423 3.260946 4.741790 2.158882 4.015408 2.792642 5.816254 2.176084 6.648787 3.248370 4.771704 4.184496 6.594941 2.987159 8.043599 4.549975 7.980767 4.337969 8.609522 4.961379 3.665179 0.000000 3.340442 4.383563 5.794746 3.104217 5.445749 3.005045 4.743175 2.201099 3.336887 5.168678 6.978589 4.512416 6.766950 1.087214 2.270657 6.577506 8.329988 5.543972 7.998732 7.289240 9.329730 6.854133 9.186368 4.911491 5.854721 0.000000 3.340414 5.794589 4.383417 5.446025 3.103749 4.743320 3.004750 3.336878 2.201156 6.978590 5.168343 6.767169 4.511941 2.270688 1.087211 8.329936 6.577164 7.999055 5.543403 9.329792 7.288804 9.186592 6.853606 5.854324 4.911516 2.770006 0.000000 5.575265 2.948701 7.258164 4.541966 9.052501 4.246658 7.699392 5.444501 6.993009 2.198998 8.495357 3.500523 9.494314 6.787090 7.631083 1.094959 9.011858 3.997761 10.853980 2.187486 10.423527 3.472763 11.253745 2.987826 6.326016 7.245394 8.717288 0.000000 5.575645 7.258450 2.948674 9.052886 4.541975 7.699848 4.246733 6.993519 5.444525 8.495579 2.199002 9.494632 3.500515 7.631280 6.787078 9.011960 1.094958 10.854267 3.997757 10.423621 2.187484 11.253928 3.472759 6.326230 2.987751 8.717479 7.245138 8.483337 0.000000 6.549087 4.431515 9.318359 2.865855 10.093645 4.113549 8.940355 5.344737 7.615139 3.467256 10.718248 2.180598 11.123580 5.891072 7.300344 3.996732 11.755832 1.093905 12.519638 3.473945 13.066175 2.193172 13.410621 5.428281 8.772870 5.504441 8.135929 5.091657 11.655796 0.000000 6.549171 9.318159 4.431525 10.093616 2.865832 8.940368 4.113616 7.615129 5.344737 10.718073 3.467259 11.123511 2.180610 7.300053 5.890731 11.755591 3.996729 12.519588 1.093904 13.065962 3.473937 13.410494 2.193165 8.772543 5.428283 8.135490 5.503824 11.655469 5.091653 12.958204 0.000000 7.553143 4.711255 9.598399 5.303754 11.208021 5.633677 9.864922 7.039817 8.954402 3.400560 10.891249 3.912326 11.795764 8.215777 9.319162 2.169101 11.485558 3.453760 13.184125 1.095524 12.896968 2.181519 13.672511 5.150192 8.715311 8.379644 10.371843 2.511337 10.987478 4.365426 13.922107 0.000000 7.553453 9.598588 4.711231 11.208304 5.303745 9.865274 5.633759 8.954774 7.039828 10.891401 3.400564 11.796001 3.912322 9.319196 8.215633 11.485618 2.169107 13.184343 3.453763 12.897023 1.095525 13.672643 2.181518 8.715425 5.150126 10.371817 8.379216 10.987455 2.511330 13.922360 4.365419 13.487337 0.000000 7.934353 5.255230 10.440483 4.703379 11.643738 5.592590 10.372806 7.010420 9.207850 3.888255 11.819685 3.417075 12.481528 7.878757 9.197369 3.456497 12.648783 2.169703 13.896411 2.179829 14.032932 1.095312 14.601697 6.053839 9.704501 7.712804 10.147069 4.359403 12.335250 2.527045 14.483520 2.491212 14.761475 0.000000 7.934547 10.440470 5.255217 11.643847 4.703349 10.372976 5.592663 9.208014 7.010416 11.819668 3.888256 12.481599 3.417072 9.197203 7.878479 12.648691 3.456503 13.896483 2.169703 14.032851 2.179831 14.601692 1.095311 9.704390 6.053800 10.146783 7.712232 12.335078 4.359402 14.483630 2.527026 14.761350 2.491220 15.695696 0.000000 C18H12N4O 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 0 288.2187999999998 AuxInfo=1/0/N:20,22,21,23,16,18,17,19,14,15,10,12,11,13,8,9,6,7,2,4,3,5,1/E:(1,3)(2,4)(5,7)(6,8)(9,10)(11,13)(12,14)(15,16)(17,18)(19,21)(20,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.2/rA:35ONNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s1s6;s1s7;s2;s3;s4s10;s5s11;s8;s9s14;s10;s11;s12;s13;s16;s17;s18s20;s19s21;s2;s3;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8204544 0.0942372 0.0845283 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= 13203 NPrTT= 69154 LenC2= 10369 LenP2D= 32988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.77D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 234 234 234 234 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -985.760541709068 -985.856165688943 -0.095623979875 -985.986845249279 -0.130679560336 -985.297208178479 0.689637070800 -986.011100112942 -0.713891934464 -986.076576448744 -0.065476335802 -986.079658563770 -0.003082115026 -986.079936553947 -0.000277990177 -986.079945353889 -0.000008799941 -986.079958330618 -0.000012976730 -986.079957611522 0.000000719097 -986.079958875952 -0.000001264430 -986.079958873905 0.000000002047 -986.079958916693 -0.000000042789 -986.079958919618 -0.000000002924 -986.079958919713 -0.000000000095 -986.079958919744 -0.000000000031 -986.079958920 17 9.813505621518e+02 -5.537562491343e+03 1.948501528718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917005. IVT= 216140 IEndB= 216140 NGot= 4160749568 MDV= 3636123124 LenX= 3636123124 LenY= 3636058167 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711532. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.23D+03 4.32D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 3.74D+02 3.49D+00. 105 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.90D+00 1.36D-01. 105 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.21D-03 3.53D-03. 94 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.18D-07 4.10D-05. 24 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.10D-11 3.02D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 3.49D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 540 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 569.080 0.012 245.489 0.002 -0.012 85.052 1047.238 0.049 560.279 0.008 -0.031 128.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2039.500S 2017-06-13T10:15:47.000+02:00 -18.85461 -14.06431 -14.06431 -13.99872 -13.99872 -9.98947 -9.98946 -9.98699 -9.98699 -9.95637 -9.95637 -9.93654 -9.93654 -9.92681 -9.92656 -9.92021 -9.92021 -9.91401 -9.91401 -9.91022 -9.91022 -9.90915 -9.90914 -1.03977 -0.94771 -0.94584 -0.81795 -0.81758 -0.78047 -0.77656 -0.75243 -0.73727 -0.69259 -0.68219 -0.68106 -0.66018 -0.61244 -0.58374 -0.57961 -0.57723 -0.55794 -0.55218 -0.53638 -0.52107 -0.50627 -0.50009 -0.47935 -0.46600 -0.45453 -0.43742 -0.43189 -0.40841 -0.40753 -0.40563 -0.39937 -0.39660 -0.39609 -0.39108 -0.38811 -0.37907 -0.37529 -0.35310 -0.33103 -0.33031 -0.32104 -0.32087 -0.31976 -0.31016 -0.28491 -0.28375 -0.26940 -0.25448 -0.22989 -0.22951 -0.22099 -0.21199 -0.21069 -0.18646 -0.09982 -0.05899 -0.03308 -0.02507 -0.02116 -0.01533 0.01942 0.04466 0.06005 0.06224 0.06624 0.08659 0.09197 0.09953 0.10718 0.10761 0.11596 0.12407 0.12746 0.13020 0.13083 0.13169 0.14339 0.14404 0.15653 0.16225 0.17956 0.18124 0.18783 0.19713 0.19975 0.21018 0.21290 0.22101 0.22440 0.23731 0.23793 0.24837 0.25891 0.26088 0.26116 0.26674 0.27335 0.27803 0.27807 0.29260 0.29392 0.31708 0.31944 0.32209 0.32574 0.32745 0.32883 0.33148 0.34317 0.34560 0.34641 0.34758 0.35268 0.36419 0.36799 0.37594 0.37722 0.37743 0.38127 0.38589 0.38957 0.39357 0.39536 0.39553 0.39643 0.40373 0.41302 0.41690 0.42100 0.42570 0.43898 0.45006 0.45906 0.46082 0.46755 0.47511 0.47892 0.47902 0.49252 0.49450 0.54882 0.54916 0.55137 0.55920 0.57849 0.58718 0.58782 0.59691 0.59913 0.60743 0.61194 0.61688 0.62260 0.62882 0.63333 0.64322 0.65193 0.66226 0.66232 0.69145 0.69272 0.70994 0.71222 0.75160 0.75223 0.75932 0.77960 0.78073 0.81911 0.86079 0.89099 0.90021 0.90391 0.91517 0.91994 0.92287 0.92501 0.95334 0.95530 0.97230 0.98053 1.00645 1.01782 1.02366 1.04545 1.06704 1.09153 1.11094 1.11715 1.13433 1.14073 1.14958 1.15770 1.17315 1.19218 1.19496 1.25376 1.26809 1.28561 1.39301 1.43573 1.45065 1.45484 1.47612 1.50557 1.53155 1.77074 22.27029 22.33795 22.40469 22.42217 22.52262 22.53241 22.54595 22.56633 22.56777 22.62893 22.62935 22.64922 22.64943 22.66299 22.67173 22.74575 22.76365 22.76398 31.48130 31.48794 31.56427 31.57016 41.51768 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 O N 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 -0.327201 -0.450758 -0.450813 -0.046137 -0.046195 0.025641 0.025760 0.297917 0.297805 0.296027 0.296034 0.028356 0.028373 -0.369534 -0.369518 -0.369970 -0.369971 -0.346059 -0.346063 -0.212445 -0.212444 -0.231147 -0.231146 0.317103 0.317084 0.284287 0.284291 0.234345 0.234346 0.252320 0.252320 0.225794 0.225794 0.227903 0.227904 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 N N N N C C C C C C C C C C C C C C C C C C -0.327201 -0.133656 -0.133729 -0.046137 -0.046195 0.025641 0.025760 0.297917 0.297805 0.296027 0.296034 0.028356 0.028373 -0.085247 -0.085228 -0.135625 -0.135625 -0.093739 -0.093743 0.013349 0.013350 -0.003244 -0.003242 0.00000 -1.46684210e-04 -1.76822347e+00 1.51500562e-04 5.69079802e+02 1.16105012e-02 2.45488640e+02 1.85769057e-03 -1.18829857e-02 8.50517884e+01 -1.2660 -0.0006 0.0004 0.0008 5.2875 8.7825 31.6701 32.7311 35.3255 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6648 32.5776 35.3255 71.9580 85.2259 102.2808 168.2480 208.8543 222.3081 250.8661 252.3097 305.4962 328.3119 354.0938 357.2994 377.2087 435.4280 437.3706 500.4271 553.7751 567.2428 574.1476 575.4090 590.0211 603.7395 613.1426 613.8581 616.5671 620.2476 623.4807 696.7167 704.7660 753.8865 754.3987 767.7363 767.9155 781.3282 785.2520 822.7349 855.8133 855.8240 875.8711 878.6770 885.6059 886.1491 898.3333 934.4862 936.0699 936.1446 943.0806 978.0946 978.1009 1004.1563 1005.2405 1014.8130 1078.3944 1089.4363 1113.3199 1114.8820 1159.8176 1160.0898 1182.0614 1215.6628 1220.5741 1232.2410 1241.8371 1260.5803 1260.7256 1279.7763 1302.8119 1324.4607 1335.1329 1364.2679 1411.1730 1411.9355 1426.4689 1436.2386 1457.7481 1471.7173 1479.1830 1488.0939 1581.3389 1585.7927 1616.2669 1625.4013 1634.7351 1643.1133 3132.3153 3132.3419 3144.2081 3144.2404 3159.7217 3159.7661 3173.3352 3173.4416 3237.0942 3253.7651 3605.2189 3608.0377 4.5332 5.0560 5.9867 6.4292 4.9047 5.9852 7.4255 7.1980 5.8566 4.5547 4.7267 6.8938 6.3616 5.2638 4.7343 6.8398 3.0552 3.0796 5.7851 5.1450 7.3195 3.4226 3.6173 8.3357 1.1780 6.6244 6.4490 4.7962 4.0404 1.2612 6.7280 5.7842 1.3758 1.3875 3.4483 3.4847 5.2339 5.1729 1.3233 1.5024 1.5032 8.1885 7.6650 5.9277 5.9748 1.3904 8.7798 1.3796 1.3795 6.7010 1.3085 1.3085 1.9746 2.0915 1.4209 3.2514 3.1003 1.5874 1.6402 1.1450 1.1454 1.8895 2.6586 2.6330 1.6595 2.5089 2.2652 2.8747 4.3288 2.6249 2.1974 3.2306 4.2162 2.8559 2.7891 4.5042 3.7463 5.1813 4.4288 3.1374 3.6014 6.5103 6.4983 9.1854 7.9710 7.7616 8.2240 1.0856 1.0856 1.0906 1.0906 1.0957 1.0957 1.0992 1.0992 1.0942 1.1044 1.0811 1.0811 0.0027 0.0032 0.0044 0.0196 0.0210 0.0369 0.1238 0.1850 0.1705 0.1689 0.1773 0.3791 0.4040 0.3889 0.3561 0.5734 0.3413 0.3471 0.8536 0.9296 1.3876 0.6647 0.7057 1.7097 0.2530 1.4673 1.4318 1.0743 0.9158 0.2888 1.9242 1.6927 0.4607 0.4652 1.1975 1.2107 1.8825 1.8793 0.5277 0.6483 0.6487 3.7011 3.4868 2.7392 2.7643 0.6611 4.5173 0.7122 0.7123 3.5114 0.7375 0.7375 1.1731 1.2452 0.8622 2.2278 2.1680 1.1593 1.2012 0.9075 0.9082 1.5555 2.3149 2.3112 1.4846 2.2796 2.1208 2.6921 4.1773 2.6250 2.2711 3.3930 4.6235 3.3508 3.2760 5.4000 4.5531 6.4872 5.6518 4.0444 4.6987 9.5918 9.6281 14.1376 12.4075 12.2208 13.0818 6.2754 6.2755 6.3521 6.3523 6.4453 6.4454 6.5218 6.5223 6.7554 6.8886 8.2794 8.2916 0.0034 1.6653 0.1779 0.0000 9.6340 6.3493 0.1382 0.5048 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