Gaussian 09 GINC-KIMIK2028 CBGUSER 000240956 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.24029999999976 0 1 AuxInfo=1/0/N:21,26,24,22,23,18,17,19,20,16,13,12,14,8,5,15,25,11,9,7,6,10,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:47OO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s1s6;s8;s9;s7;s10s12;s2s4;s9;s13;s16s17;s11;s11;s15;s19;s20;s22s23;s1s3;s25;s5;s5;s8;s8;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3297.inp" -scrdir="/scratch/" chk=000240956.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000240956 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 16 16 16 14 12 12 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 R49 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 25 26 26 26 10 25 15 25 5 8 15 6 27 28 7 10 9 13 11 29 30 12 16 14 19 20 14 31 17 32 33 21 18 34 18 35 36 22 37 23 38 39 40 41 24 42 24 43 44 26 45 46 47 1.3988 1.4084 1.2285 1.2008 1.4774 1.4907 1.3999 1.5133 1.1196 1.1215 1.4459 1.3811 1.4201 1.4328 1.51 1.1206 1.1155 1.433 1.4303 1.4284 1.4031 1.4017 1.3662 1.0906 1.3733 1.0897 1.0916 1.4988 1.3723 1.0899 1.4231 1.0898 1.0887 1.3967 1.0905 1.3983 1.0884 1.1028 1.1006 1.0976 1.3993 1.0889 1.398 1.0887 1.088 1.4799 1.1184 1.1004 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 8 4 4 4 6 6 27 5 5 7 6 6 9 4 4 4 11 11 29 7 7 12 1 1 6 8 8 19 9 9 14 7 7 17 10 10 12 2 2 4 9 9 18 13 13 18 16 16 17 11 11 22 11 11 23 15 15 15 39 39 40 19 19 24 20 20 24 22 22 23 1 1 3 25 25 25 45 45 46 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 25 8 15 15 6 27 28 27 28 28 7 10 10 9 13 13 11 29 30 29 30 30 12 16 16 6 14 14 19 20 20 14 31 31 17 32 32 12 33 33 4 21 21 18 34 34 18 35 35 17 36 36 22 37 37 23 38 38 39 40 41 40 41 41 24 42 42 24 43 43 23 44 44 3 26 26 45 46 47 46 47 47 121.3796 116.2445 123.2297 119.0825 117.1365 107.7913 108.234 109.2206 107.9342 105.9771 117.0758 125.5355 117.3548 119.8642 122.1949 117.9409 110.4577 108.881 109.3081 109.6881 112.0284 106.3534 119.8851 119.8804 120.2346 118.3374 118.2579 123.3019 119.9248 120.2607 119.8123 120.3462 118.8393 120.8145 121.1281 119.3571 119.5148 119.234 118.8294 121.9286 119.2156 122.646 118.1178 120.6516 118.5577 120.7907 120.5739 120.6743 118.7518 119.8251 121.1267 119.0483 120.0041 119.7016 120.2942 119.9547 120.2881 119.7566 109.8443 112.3337 112.4002 107.0955 107.078 107.8135 120.1557 119.8774 119.9668 120.1907 119.8241 119.9852 119.8821 120.0312 120.0866 121.5468 107.3756 131.074 110.0579 111.3571 113.1015 107.0797 106.2093 108.7365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 10 10 8 8 8 15 15 15 5 5 5 15 15 15 5 5 8 8 4 4 27 27 28 28 5 5 10 10 5 5 7 7 6 6 13 13 6 6 9 9 4 4 29 29 30 30 7 7 16 16 7 7 12 12 1 1 6 6 8 8 20 20 8 8 19 19 9 9 31 31 7 7 32 32 2 2 2 4 4 4 9 9 34 34 13 13 35 35 11 11 37 37 11 11 38 38 19 19 42 42 20 20 43 43 1 1 1 3 3 3 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 10 10 25 25 5 5 5 5 5 5 8 8 8 8 8 8 15 15 15 15 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 14 14 14 14 17 17 17 17 21 21 21 21 21 21 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 6 14 3 26 6 27 28 6 27 28 11 29 30 11 29 30 2 21 2 21 7 10 7 10 7 10 9 13 9 13 1 14 1 14 12 16 12 16 17 32 17 32 19 20 19 20 19 20 14 31 14 31 18 34 18 34 12 33 12 33 22 37 22 37 23 38 23 38 10 33 10 33 18 35 18 35 39 40 41 39 40 41 17 36 17 36 16 36 16 36 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 44 45 46 47 45 46 47 -134.9949 48.5689 -5.0192 174.3632 -95.1064 141.3221 27.1124 71.0289 -52.5426 -166.7523 -70.6585 168.8367 53.0432 122.6011 2.0963 -113.6973 -170.5009 11.1057 -4.738 176.8687 -165.853 16.3291 -43.0126 139.1695 71.7733 -106.0446 -179.0238 1.0231 -1.023 179.0239 3.0011 179.245 -174.8113 1.4326 0.1062 -179.8981 -179.9387 0.057 179.9575 0.0138 0.0035 -179.9402 -68.6275 111.9123 51.3932 -128.067 169.2567 -10.2035 0.4756 -179.5085 -179.5201 0.4958 -0.0936 179.9127 179.9021 -0.0915 175.3639 -5.6447 -0.8828 178.1086 -179.394 0.6635 0.0686 -179.8738 179.2528 -0.4693 -0.208 -179.9301 -0.1189 -179.0778 179.8649 0.906 -0.03 179.9584 179.9136 -0.098 2.578 121.6645 -116.5292 -179.0873 -60.0008 61.8054 0.0672 -179.9547 -179.9393 0.0388 -0.0057 -179.9841 -179.9943 0.0272 0.0681 179.929 -179.9898 -0.129 0.2115 -179.7598 179.9351 -0.0362 -0.0653 179.8315 -179.926 -0.0293 -0.0748 -179.9715 179.8965 -0.0003 -79.5115 161.9015 39.0971 99.7903 -18.7966 -141.601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 282 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 17083 LenP2D= 53275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.82D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00379 0.00502 0.00776 0.00891 0.01050 0.01329 0.01365 0.01488 0.01657 0.01667 0.01694 0.01813 0.01854 0.01898 0.01940 0.01983 0.02013 0.02060 0.02071 0.02086 0.02088 0.02099 0.02102 0.02107 0.02108 0.02111 0.02113 0.02119 0.02148 0.02178 0.02241 0.02273 0.03780 0.04205 0.04558 0.04854 0.05383 0.06344 0.06413 0.07095 0.07482 0.07633 0.07887 0.09862 0.10936 0.13198 0.14621 0.15187 0.15425 0.15977 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16028 0.16060 0.16112 0.16138 0.16194 0.16654 0.21846 0.21984 0.22000 0.22137 0.22334 0.22577 0.22704 0.23470 0.23938 0.24108 0.24516 0.24793 0.24961 0.25029 0.25081 0.25254 0.25573 0.26409 0.27768 0.30361 0.31092 0.31455 0.31477 0.31675 0.31934 0.31990 0.32131 0.32524 0.33368 0.33398 0.33617 0.33681 0.33814 0.33979 0.34403 0.34688 0.34751 0.34763 0.34821 0.34849 0.34872 0.34942 0.34950 0.34968 0.34982 0.35027 0.35099 0.37312 0.38610 0.39645 0.39831 0.41236 0.41513 0.41652 0.41700 0.42043 0.42691 0.45367 0.45514 0.45816 0.45901 0.46310 0.46702 0.48149 0.48528 0.50172 0.51410 0.84624 0.88365 1.01385 RFO step: Lambda=-2.67318108D-07. 1 2 3 0.00210053 0.00000330 0.00000000 0.00000091 0.00000016 0.00000016 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 R48 R49 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 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 2.71172 2.70271 2.41180 2.35205 2.77280 2.80487 2.63012 2.90793 2.08864 2.09340 2.74777 2.64771 2.73956 2.71749 2.87987 2.08803 2.08991 2.70814 2.70732 2.70249 2.68243 2.67697 2.62231 2.07030 2.64171 2.06670 2.06628 2.88588 2.63759 2.07186 2.69878 2.07037 2.06952 2.66706 2.07258 2.67343 2.07375 2.07770 2.08742 2.08999 2.67621 2.07117 2.67020 2.07093 2.07080 2.84810 2.09119 2.07858 2.08256 2.08456 2.04413 2.15257 2.08084 2.07477 1.89672 1.86442 1.87828 1.89223 1.84481 2.03352 2.20041 2.04921 2.09816 2.13179 2.05324 1.96719 1.84082 1.90036 1.93512 1.93164 1.88485 2.08191 2.09135 2.10993 2.10316 2.03675 2.14040 2.10249 2.10648 2.07412 2.09969 2.08214 2.10135 2.11714 2.09958 2.06644 2.09679 2.07093 2.11545 2.11761 2.11357 2.05200 2.11200 2.06895 2.10224 2.10593 2.09006 2.08719 2.08670 2.10349 2.09300 2.10448 2.08129 2.09739 2.10737 2.08476 2.09105 1.87771 1.95700 1.94798 1.89815 1.89486 1.88680 2.09780 2.09246 2.09291 2.09466 2.09318 2.09534 2.08793 2.09724 2.09801 2.14038 1.91328 2.22907 1.89423 1.91319 1.93633 1.90397 1.88439 1.93088 -2.12615 1.09464 0.06096 -3.11087 -1.55326 2.57529 0.59232 1.47320 -0.68144 -2.66440 -1.11882 3.05065 1.03155 2.13298 0.01926 -1.99984 -3.04610 0.09716 -0.02193 3.12132 -3.09665 0.03511 -0.93296 2.19880 1.05479 -2.09664 3.11109 -0.03108 -0.02155 3.11947 0.11358 -3.11203 -3.03792 0.01965 0.00902 -3.13590 -3.13202 0.00624 3.13647 -0.01301 -0.00568 3.12803 -1.01495 2.14093 1.04413 -2.08318 3.13539 0.00808 0.00648 -3.13903 -3.13174 0.00594 -0.00203 3.13953 3.13618 -0.00545 3.05591 -0.09060 -0.00465 3.13202 -3.12543 0.00961 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0.00019 -0.00029 -0.00014 0.00019 0.00002 0.00002 0.00008 -0.00008 0.00000 -0.00008 0.00027 -0.00020 -0.00009 0.00021 0.00018 -0.00007 -0.00004 -0.00019 0.00007 0.00013 -0.00020 0.00017 -0.00009 -0.00007 -0.00007 0.00005 0.00002 0.00000 -0.00010 0.00010 0.00009 0.00004 -0.00013 0.00008 -0.00007 -0.00001 0.00006 0.00010 -0.00016 0.00000 -0.00002 0.00002 0.00002 0.00003 -0.00005 -0.00005 0.00008 -0.00004 0.00001 -0.00004 0.00003 -0.00004 0.00006 -0.00002 0.00022 0.00008 -0.00018 -0.00015 -0.00006 0.00008 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00007 -0.00014 0.00020 -0.00012 0.00022 0.00004 -0.00013 -0.00001 -0.00001 -0.00011 -0.00023 -0.00013 -0.00060 -0.00244 -0.00259 -0.00240 -0.00157 -0.00172 -0.00153 0.00076 0.00076 0.00078 -0.00007 -0.00007 -0.00005 0.00001 -0.00020 0.00089 0.00069 0.00209 0.00240 0.00200 0.00230 0.00212 0.00242 0.00040 0.00024 0.00012 -0.00004 -0.00061 -0.00048 -0.00031 -0.00018 -0.00001 0.00002 0.00015 0.00018 0.00002 -0.00005 -0.00013 -0.00021 0.00054 0.00061 0.00071 0.00077 0.00040 0.00046 -0.00006 -0.00004 -0.00009 -0.00007 -0.00008 -0.00005 -0.00005 -0.00002 0.00026 0.00023 0.00012 0.00009 0.00011 0.00016 0.00004 0.00010 -0.00008 -0.00012 -0.00001 -0.00006 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00007 0.00009 -0.00028 -0.00028 -0.00025 -0.00008 -0.00008 -0.00005 -0.00006 -0.00004 -0.00009 -0.00007 0.00010 0.00008 0.00007 0.00005 -0.00004 -0.00006 -0.00010 -0.00012 -0.00001 -0.00010 0.00003 -0.00005 0.00002 0.00003 0.00003 0.00005 0.00001 0.00000 0.00010 0.00008 -0.00074 -0.00064 -0.00081 -0.00125 -0.00115 -0.00131 2.71161 2.70312 2.41161 2.35195 2.77285 2.80477 2.63040 2.90784 2.08862 2.09344 2.74807 2.64780 2.73957 2.71760 2.87990 2.08806 2.08992 2.70808 2.70736 2.70258 2.68244 2.67697 2.62227 2.07030 2.64174 2.06663 2.06626 2.88582 2.63757 2.07185 2.69874 2.07037 2.06951 2.66706 2.07257 2.67347 2.07373 2.07770 2.08736 2.08999 2.67621 2.07117 2.67021 2.07093 2.07079 2.84801 2.09126 2.07856 2.08251 2.08465 2.04416 2.15253 2.08093 2.07497 1.89642 1.86428 1.87847 1.89224 1.84482 2.03361 2.20033 2.04921 2.09808 2.13206 2.05304 1.96710 1.84103 1.90054 1.93505 1.93160 1.88467 2.08198 2.09147 2.10973 2.10333 2.03667 2.14033 2.10242 2.10654 2.07414 2.09969 2.08204 2.10145 2.11723 2.09961 2.06631 2.09686 2.07087 2.11545 2.11767 2.11367 2.05184 2.11199 2.06893 2.10226 2.10595 2.09009 2.08714 2.08665 2.10357 2.09296 2.10449 2.08125 2.09742 2.10734 2.08482 2.09103 1.87793 1.95708 1.94780 1.89800 1.89480 1.88687 2.09778 2.09247 2.09292 2.09468 2.09318 2.09532 2.08793 2.09725 2.09801 2.14030 1.91314 2.22927 1.89411 1.91342 1.93638 1.90384 1.88438 1.93087 -2.12626 1.09440 0.06083 -3.11146 -1.55571 2.57269 0.58992 1.47163 -0.68316 -2.66593 -1.11806 3.05141 1.03233 2.13291 0.01919 -1.99989 -3.04609 0.09696 -0.02104 3.12201 -3.09456 0.03750 -0.93096 2.20110 1.05691 -2.09421 3.11149 -0.03084 -0.02143 3.11943 0.11297 -3.11252 -3.03823 0.01947 0.00902 -3.13588 -3.13188 0.00641 3.13649 -0.01306 -0.00581 3.12782 -1.01440 2.14154 1.04484 -2.08241 3.13579 0.00854 0.00643 -3.13907 -3.13182 0.00586 -0.00211 3.13948 3.13613 -0.00547 3.05617 -0.09037 -0.00453 3.13212 -3.12533 0.00977 0.00218 3.13727 3.12342 -0.01542 -0.00406 3.14029 -0.00893 3.13774 3.13661 0.00010 0.00082 3.14022 -3.13296 0.00643 0.04925 2.13557 -2.02768 -3.09380 -1.00748 1.11245 -0.00303 3.14081 3.13857 -0.00078 0.00372 -3.14011 -3.13568 0.00368 0.00000 3.13497 -3.13504 -0.00007 0.00375 -3.14025 -3.14061 -0.00142 -0.00035 3.13935 -3.13532 0.00439 -0.00151 -3.14121 -3.14069 0.00280 -1.33253 2.87283 0.73506 1.77637 -0.30145 -2.43923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000027 0.008447 0.002100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.905889e-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 R48 R49 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 21 21 22 22 23 23 24 25 26 26 26 10 25 15 25 5 8 15 6 27 28 7 10 9 13 11 29 30 12 16 14 19 20 14 31 17 32 33 21 18 34 18 35 36 22 37 23 38 39 40 41 24 42 24 43 44 26 45 46 47 1.435 1.4302 1.2763 1.2447 1.4673 1.4843 1.3918 1.5388 1.1053 1.1078 1.4541 1.4011 1.4497 1.438 1.524 1.1049 1.1059 1.4331 1.4327 1.4301 1.4195 1.4166 1.3877 1.0956 1.3979 1.0937 1.0934 1.5271 1.3958 1.0964 1.4281 1.0956 1.0951 1.4113 1.0968 1.4147 1.0974 1.0995 1.1046 1.106 1.4162 1.096 1.413 1.0959 1.0958 1.5072 1.1066 1.0999 1.102 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 8 4 4 4 6 6 27 5 5 7 6 6 9 4 4 4 11 11 29 7 7 12 1 1 6 8 8 19 9 9 14 7 7 17 10 10 12 2 2 4 9 9 18 13 13 18 16 16 17 11 11 22 11 11 23 15 15 15 39 39 40 19 19 24 20 20 24 22 22 23 1 1 3 25 25 25 45 45 46 1 4 4 4 5 5 5 5 5 5 6 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108.1055 120.1949 119.889 119.915 120.0152 119.9304 120.0543 119.6295 120.163 120.2074 122.6345 109.6228 127.7165 108.5315 109.6179 110.9438 109.0895 107.9678 110.6311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 25 25 10 10 8 8 8 15 15 15 5 5 5 15 15 15 5 5 8 8 4 4 27 27 28 28 5 5 10 10 5 5 7 7 6 6 13 13 6 6 9 9 4 4 29 29 30 30 7 7 16 16 7 7 12 12 1 1 6 6 8 8 20 20 8 8 19 19 9 9 31 31 7 7 32 32 2 2 2 4 4 4 9 9 34 34 13 13 35 35 11 11 37 37 11 11 38 38 19 19 42 42 20 20 43 43 1 1 1 3 3 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 10 10 25 25 5 5 5 5 5 5 8 8 8 8 8 8 15 15 15 15 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 14 14 14 14 17 17 17 17 21 21 21 21 21 21 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 6 14 3 26 6 27 28 6 27 28 11 29 30 11 29 30 2 21 2 21 7 10 7 10 7 10 9 13 9 13 1 14 1 14 12 16 12 16 17 32 17 32 19 20 19 20 19 20 14 31 14 31 18 34 18 34 12 33 12 33 22 37 22 37 23 38 23 38 10 33 10 33 18 35 18 35 39 40 41 39 40 41 17 36 17 36 16 36 16 36 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 44 45 46 47 45 46 -121.8192 62.7181 3.4926 -178.2396 -88.9954 147.553 33.9376 84.408 -39.0435 -152.6589 -64.1034 174.7894 59.1037 122.2105 1.1033 -114.5824 -174.5284 5.5668 -1.2565 178.8386 -177.4252 2.0114 -53.4547 125.9819 60.435 -120.1284 178.2523 -1.7806 -1.2348 178.7324 6.5079 -178.3062 -174.06 1.1258 0.517 -179.674 -179.4516 0.3573 179.7066 -0.7453 -0.3254 179.2227 -58.1521 122.6662 59.824 -119.3576 179.6446 0.463 0.3714 -179.853 -179.4354 0.3402 -0.1161 179.882 179.6897 -0.3122 175.091 -5.1907 -0.2664 179.4518 -179.0741 0.5504 0.1226 179.747 178.963 -0.8765 -0.2317 179.9288 -0.5116 179.7774 179.7152 0.0043 0.0472 179.9197 -179.5092 0.3632 2.8383 122.3753 -116.1633 -177.2567 -57.7197 63.7418 -0.1701 179.9574 179.8319 -0.0406 0.2072 -179.9195 -179.6655 0.2078 0.0024 179.6238 -179.6186 0.0028 0.2159 -179.9174 -179.9452 -0.0784 -0.0209 179.8699 -179.6423 0.2486 -0.0871 -179.9779 -179.9536 0.1556 -76.3059 164.638 42.1619 101.8501 -17.206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 326.24029999999976 AuxInfo=1/0/N:21,26,24,22,23,18,17,19,20,16,13,12,14,8,5,15,25,11,9,7,6,10,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:47OO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s1s6;s8;s9;s7;s10s12;s2s4;s9;s13;s16s17;s11;s11;s15;s19;s20;s22s23;s1s3;s25;s5;s5;s8;s8;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.454326 0.000000 2.279321 4.197923 0.000000 2.660471 2.268876 4.408843 0.000000 2.925326 3.630666 4.761079 1.477369 0.000000 2.387076 4.340193 3.966140 2.551903 1.513312 0.000000 3.695360 5.661045 4.951744 3.842467 2.524438 1.445931 0.000000 2.876504 2.735634 4.857056 1.490734 2.520453 3.451498 4.782018 0.000000 4.184002 6.636368 4.975160 5.021971 3.837600 2.480417 1.420132 5.877443 0.000000 1.398813 4.292373 2.772025 3.015779 2.574306 1.381103 2.415239 3.627437 2.787785 0.000000 4.278265 3.823872 6.346902 2.464905 3.107085 4.324406 5.433690 1.509962 6.659554 4.813358 0.000000 3.670584 6.557315 4.033114 5.247558 4.365992 2.854174 2.469486 5.950219 1.433028 2.410957 6.964219 0.000000 4.903792 6.302357 6.269749 4.353100 2.901376 2.520179 1.432807 5.346110 2.444697 3.746616 5.657629 3.763279 0.000000 2.426672 5.523265 2.815229 4.438045 3.892688 2.472623 2.831359 4.998309 2.428641 1.428352 6.179744 1.366192 4.262850 0.000000 3.013650 1.228470 4.049728 1.399936 2.531639 3.282144 4.525559 2.492166 5.576662 3.496523 3.556359 5.669467 5.096311 4.791297 0.000000 5.613785 7.952322 6.290917 6.286551 4.990444 3.789226 2.467052 7.177968 1.430288 4.218053 7.823299 2.482631 2.804163 3.730438 6.843533 0.000000 6.119265 7.630090 7.308336 5.723725 4.274263 3.773881 2.444009 6.705118 2.809258 4.858810 6.952026 4.242270 1.373276 5.075224 6.415047 2.418888 0.000000 6.426390 8.379865 7.322495 6.576817 5.165218 4.283618 2.837846 7.527431 2.435185 5.056365 7.949966 3.739084 2.428858 4.863260 7.197107 1.372270 1.423133 0.000000 5.350064 3.950828 7.231972 3.106377 3.889088 5.291002 6.347080 2.522365 7.662121 5.891844 1.403063 8.063819 6.380109 7.303982 3.837174 8.775600 7.647143 8.772543 0.000000 4.838332 5.130525 7.063324 3.488840 3.657164 4.675814 5.580010 2.525469 6.731534 5.202486 1.401718 7.095376 5.717917 6.439570 4.757708 7.787117 6.895503 7.860048 2.426712 0.000000 3.736974 2.396286 4.264548 2.486787 2.927651 3.388161 4.287790 3.859810 5.250862 3.761900 4.801046 5.473408 4.738698 4.842230 1.498836 6.366230 5.913633 6.647926 4.982719 5.912650 0.000000 6.628857 5.313077 8.589604 4.389148 4.925718 6.353740 7.250926 3.806665 8.597904 7.074602 2.424714 9.124813 7.073330 8.464863 5.169538 9.599335 8.233303 9.445070 1.396694 2.798385 6.200475 0.000000 6.225706 6.239461 8.450007 4.668782 4.747548 5.855015 6.594256 3.809627 7.784735 6.515117 2.424364 8.285847 6.486709 7.735244 5.885306 8.709898 7.545000 8.609195 2.797485 1.398335 6.970160 2.421136 0.000000 7.003128 6.317805 9.130992 5.036099 5.291070 6.598915 7.362755 4.311187 8.655177 7.345261 2.801276 9.226176 7.123826 8.656764 6.058607 9.571643 8.188095 9.371741 2.423330 2.424032 7.096033 1.399335 1.398014 0.000000 1.408438 3.440639 1.200793 3.552671 4.104314 3.572402 4.795096 3.762973 5.087255 2.447878 5.261957 4.316330 6.051921 2.985621 3.372397 6.491021 7.220682 7.416597 6.183176 5.984161 3.985707 7.534589 7.373868 8.054737 0.000000 2.327800 3.114836 2.442765 3.784857 4.741184 4.607039 5.963011 3.549647 6.421785 3.664404 5.000290 5.721297 7.111967 4.374460 3.535486 7.845470 8.366866 8.697923 5.803591 5.822841 4.517389 7.151448 7.167794 7.747541 1.479883 0.000000 3.867827 3.960185 5.423501 2.108778 1.119609 2.158518 2.690082 3.360590 4.069370 3.374302 3.717673 4.833546 2.609003 4.571294 2.771272 5.024492 3.906787 4.965616 4.167617 4.331005 2.691731 5.080453 5.217605 5.546451 4.907455 5.580359 0.000000 3.501601 4.383975 5.575718 2.115944 1.121492 2.143142 2.875926 2.564081 4.185238 3.185479 2.675469 4.810693 3.005406 4.426499 3.416213 5.224752 4.303926 5.275782 3.596376 2.836511 3.989690 4.422185 3.833734 4.523237 4.813338 5.324821 1.789554 0.000000 3.193487 2.244446 4.810907 2.135229 3.452566 4.290304 5.689238 1.120601 6.713255 4.231425 2.162371 6.631809 6.332953 5.543204 2.539416 8.063387 7.702495 8.487631 2.772286 3.298862 4.034669 4.104243 4.476338 4.800072 3.678717 3.057474 4.202191 3.655710 0.000000 2.331498 3.456121 4.480953 2.136889 2.738842 3.223728 4.539804 1.115497 5.457104 3.129887 2.188106 5.371137 5.295996 4.370851 3.176814 6.784655 6.609203 7.271203 3.453493 2.648125 4.441154 4.606812 4.040684 4.842106 3.362322 3.266450 3.781897 2.664177 1.789972 0.000000 4.563046 7.522377 4.566520 6.316731 5.456088 3.944626 3.448507 6.982759 2.179573 3.412139 8.016003 1.090559 4.622750 2.140618 6.680769 2.693925 4.859865 4.061917 9.139380 8.099692 6.426257 10.197947 9.282277 10.264707 5.026926 6.447111 5.896670 5.876821 7.625870 6.348041 0.000000 5.055222 5.916170 6.606596 3.914596 2.517621 2.751096 2.184336 4.905706 3.433521 4.116526 5.004341 4.647301 1.089715 4.918649 4.716879 3.893783 2.132567 3.415025 5.565210 5.118828 4.447859 6.166157 5.770373 6.261834 6.239408 7.127343 1.984897 2.500637 5.904125 5.046595 5.583858 0.000000 2.633630 5.797479 2.360325 5.047728 4.749585 3.437114 3.921966 5.444646 3.434263 2.176084 6.733491 2.152988 5.353953 1.091563 5.264352 4.632337 6.146931 5.847107 7.878373 7.025201 5.407833 9.091762 8.366927 9.309895 2.733657 4.081913 5.492469 5.292137 5.817671 4.739228 2.502192 5.988732 0.000000 6.205804 8.744001 6.613572 7.186547 5.956611 4.651611 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0.25112 0.50564 0.25179 -0.4796 -3.8783 0.1111 3.9094 -146.5323 -155.4636 -144.0897 -3.8789 2.6354 6.7746 2.1629 -6.7684 4.6055 -3.8789 2.6354 6.7746 -28.8157 -95.6163 -0.1614 3.6140 -86.1748 -0.9917 -6.8609 -3.9439 6.5319 13.4570 -6691.7047 -4211.7503 -1412.2172 349.1719 458.5308 370.7965 -127.0770 309.1199 -365.6496 -1895.9099 -1480.4540 -853.5836 -178.1156 -5.6183 200.1270 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:21,26,24,22,23,18,17,19,20,16,13,12,14,8,5,15,25,11,9,7,6,10,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:47OO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s1s6;s8;s9;s7;s10s12;s2s4;s9;s13;s16s17;s11;s11;s15;s19;s20;s22s23;s1s3;s25;s5;s5;s8;s8;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.638001 0.000000 2.348324 4.214134 0.000000 2.770020 2.326635 4.282789 0.000000 3.038843 3.679876 4.553449 1.467303 0.000000 2.462375 4.532455 3.866932 2.588756 1.538811 0.000000 3.768724 5.892602 4.879449 3.882479 2.545553 1.454059 0.000000 3.069953 2.787748 5.005408 1.484271 2.518256 3.439980 4.725150 0.000000 4.259087 6.945631 5.026499 5.102334 3.892806 2.517467 1.449712 5.864875 0.000000 1.434983 4.521171 2.814752 3.076481 2.621095 1.401106 2.439918 3.691993 2.828803 0.000000 4.460284 3.915498 6.470294 2.504435 3.097448 4.247603 5.260799 1.523962 6.514427 4.824622 0.000000 3.718974 6.884941 4.224492 5.331285 4.418798 2.882495 2.487544 5.978259 1.433088 2.442030 6.875357 0.000000 4.988371 6.497291 6.134211 4.377567 2.910689 2.531237 1.438036 5.242827 2.470629 3.776411 5.417276 3.782862 0.000000 2.438920 5.812498 3.060636 4.505759 3.933012 2.483844 2.843184 5.054320 2.446676 1.430096 6.152631 1.387668 4.279868 0.000000 3.133232 1.276268 3.882275 1.391801 2.516841 3.422641 4.710106 2.481387 5.827679 3.657252 3.584188 5.924073 5.254545 5.001622 0.000000 5.691149 8.268630 6.341417 6.360373 5.037783 3.823905 2.494014 7.136210 1.432650 4.261396 7.622785 2.492854 2.829598 3.757997 7.101768 0.000000 6.223518 7.871359 7.217591 5.774437 4.307699 3.809883 2.472067 6.612435 2.838369 4.911411 6.694674 4.271436 1.397934 5.111920 6.617422 2.440158 0.000000 6.527926 8.674809 7.313815 6.645852 5.210811 4.327323 2.873374 7.459504 2.461886 5.115424 7.708304 3.771358 2.455598 4.908431 7.442453 1.395752 1.428130 0.000000 5.531228 4.083298 7.294073 3.088291 3.719535 5.122337 6.051926 2.555558 7.416296 5.863371 1.419480 7.915713 5.962292 7.247823 3.837470 8.448689 7.196633 8.363769 0.000000 5.037284 5.228153 7.260621 3.621047 3.839003 4.696870 5.493540 2.555985 6.626318 5.256147 1.416590 7.014337 5.596003 6.417453 4.851042 7.622647 6.733637 7.677749 2.441611 0.000000 3.798588 2.444267 3.826365 2.497357 2.910423 3.571764 4.575052 3.871400 5.607872 3.924441 4.844834 5.801199 5.025288 5.080980 1.527140 6.755792 6.261604 7.040143 4.948708 6.062661 0.000000 6.820399 5.461896 8.661017 4.419039 4.808809 6.188226 6.923951 3.855166 8.296995 7.042427 2.458678 8.927689 6.607551 8.381111 5.208430 9.191180 7.697220 8.939758 1.411346 2.820849 6.212729 0.000000 6.429804 6.367925 8.636842 4.811217 4.906455 5.844917 6.445288 3.859389 7.602344 6.549102 2.461121 8.142197 6.282751 7.677508 5.999398 8.441086 7.269478 8.304438 2.824605 1.414721 7.137087 2.445571 0.000000 7.208920 6.468712 9.263457 5.137204 5.319597 6.505335 7.103411 4.369578 8.384778 7.343389 2.845714 9.033298 6.757954 8.575032 6.150690 9.191159 7.734283 8.915028 2.451120 2.449073 7.204247 1.416189 1.413009 0.000000 1.430215 3.560853 1.244650 3.570255 4.072259 3.565304 4.802967 4.002718 5.142878 2.474259 5.501800 4.405637 6.044710 3.074971 3.356700 6.548406 7.244204 7.468643 6.420725 6.249212 3.793046 7.786585 7.649457 8.328689 0.000000 2.400999 3.371510 2.473015 4.045377 4.942990 4.750319 6.096398 4.066440 6.534862 3.755228 5.567408 5.793265 7.269158 4.420894 3.698185 7.957562 8.536093 8.847172 6.447115 6.349186 4.481913 7.817102 7.739846 8.388641 1.507150 0.000000 3.863302 3.944194 4.934991 2.100735 1.105259 2.149202 2.744613 3.378648 4.122145 3.327916 3.803963 4.832078 2.747480 4.523471 2.691582 5.100393 4.061180 5.085732 4.072051 4.644578 2.553617 5.070688 5.545955 5.732013 4.679064 5.620005 0.000000 3.747799 4.384989 5.536964 2.078711 1.107781 2.161529 2.808716 2.572769 4.188997 3.308587 2.604247 4.874462 2.831111 4.529750 3.344181 5.185801 4.156105 5.182802 3.263972 3.061679 3.902072 4.133199 3.979812 4.440481 4.943604 5.700689 1.763917 0.000000 3.397725 2.223602 5.044356 2.073381 3.406132 4.294878 5.661721 1.104936 6.749743 4.329832 2.177921 6.724757 6.243422 5.662710 2.463167 8.071839 7.629348 8.456815 2.872028 3.279701 3.986474 4.201563 4.493760 4.866193 3.987862 3.673163 4.142039 3.615824 0.000000 2.517414 3.487840 4.726642 2.118635 2.775338 3.206229 4.475532 1.105933 5.425631 3.178607 2.176154 5.374221 5.198498 4.402909 3.160181 6.727550 6.520481 7.198330 3.469582 2.643885 4.451885 4.634351 4.056374 4.871959 3.640719 3.755954 3.815472 2.801724 1.788565 0.000000 4.596673 7.869895 4.822912 6.405348 5.514076 3.978033 3.478674 7.013554 2.188735 3.440310 7.922109 1.095555 4.656809 2.159725 6.950642 2.718556 4.903220 4.109796 8.993133 7.994778 6.775896 9.991632 9.106215 10.046913 5.126668 6.485885 5.900648 5.948822 7.730119 6.350046 0.000000 5.162984 6.070604 6.434406 3.939046 2.533947 2.778251 2.202459 4.799372 3.471919 4.163000 4.770156 4.681690 1.093653 4.950919 4.842152 3.922725 2.145821 3.435335 5.118951 5.042526 4.690989 5.684364 5.619707 5.919676 6.233510 7.324650 2.205377 2.267764 5.792204 4.958543 5.629183 0.000000 2.621010 6.103870 2.818544 5.126821 4.796645 3.452730 3.936011 5.540652 3.447854 2.177271 6.756524 2.166457 5.373086 1.093431 5.479947 4.655594 6.183766 5.890386 7.902852 7.024082 5.628725 9.088165 8.338227 9.285484 2.879330 4.090086 5.433645 5.427196 5.992403 4.807235 2.508584 6.024714 0.000000 6.282981 9.092483 6.736412 7.274290 6.014372 4.695298 3.478682 8.012464 2.180720 4.886818 8.571042 2.705421 3.925926 4.087627 7.967188 1.096380 3.440727 2.168224 9.459790 8.526674 7.599803 10.224245 9.370301 10.186392 7.035303 8.456225 6.117924 6.201693 8.914334 7.517393 2.468567 5.019098 4.803547 0.000000 7.143235 8.464106 8.173576 6.366147 4.921184 4.691151 3.461408 7.189047 3.933948 5.888832 7.077597 5.367009 2.162083 6.183000 7.208433 3.429008 1.095593 2.187456 7.410830 7.087603 6.825248 7.740130 7.434421 7.753784 8.178160 9.427242 4.544829 4.637737 8.213276 7.204952 5.981019 2.461789 7.261692 4.342899 0.000000 7.604348 9.747076 8.319506 7.717610 6.272060 5.422432 3.968449 8.523618 3.456959 6.184906 8.705920 4.658467 3.442546 5.883040 8.505882 2.167951 2.190686 1.095141 9.321678 8.613777 8.048443 9.814086 9.147113 9.734200 8.523374 9.916669 6.094265 6.195681 9.532503 8.262425 4.812274 4.328350 6.816044 2.507545 2.515324 0.000000 5.541095 3.417991 7.012730 2.924427 3.764975 5.241760 6.248869 2.751242 7.632072 5.947598 2.176963 8.097070 6.194574 7.371642 3.280849 8.705093 7.466301 8.642945 1.096761 3.434083 4.304584 2.179616 3.921351 3.445751 6.227889 6.220922 3.924823 3.599866 2.808017 3.821576 9.186862 5.335095 7.999851 9.720626 7.691541 9.618829 0.000000 4.632750 5.538777 6.954387 3.863487 3.972876 4.478240 5.251324 2.756966 6.206205 4.836585 2.177037 6.453322 5.551355 5.847348 5.142834 7.221572 6.650946 7.422462 3.436490 1.097379 6.352666 3.918228 2.179257 3.441929 5.914078 6.044960 4.926562 3.267963 3.519056 2.379455 7.365832 5.201209 6.380794 8.039145 7.125362 8.360281 4.340431 0.000000 4.417907 2.519478 3.967687 3.386936 3.987668 4.572381 5.583728 4.614652 6.514347 4.728120 5.645329 6.580662 6.075164 5.787697 2.134370 7.660733 7.270708 7.995377 5.653818 6.930518 1.099473 6.927529 8.008741 8.010380 4.068503 4.557353 3.642332 4.971456 4.495021 5.215387 7.491327 5.761187 6.191165 8.445535 7.828241 8.983837 4.876101 7.236618 0.000000 3.372021 3.195555 3.149962 2.813433 2.820554 2.991067 3.877958 4.220006 4.733320 3.228553 5.292419 4.855410 4.507070 4.211032 2.196168 5.878949 5.677338 6.283888 5.616262 6.358692 1.104615 6.875293 7.499030 7.726588 3.353681 4.367515 2.510297 3.908945 4.488413 4.557061 5.783800 4.406934 4.779699 6.656208 6.355833 7.289028 5.125115 6.487737 1.791654 0.000000 4.632421 3.157487 4.836819 2.847174 2.969565 3.863002 4.632052 4.251494 5.787656 4.542339 4.915729 6.232196 4.757539 5.706600 2.190766 6.786206 5.920109 6.849935 4.783211 6.123615 1.105978 5.898344 7.034580 6.940129 4.815588 5.535357 2.254129 3.801556 4.494057 4.951661 7.228449 4.259666 6.389577 7.705035 6.326827 7.803934 4.107350 6.547346 1.790648 1.789603 0.000000 7.681729 5.921209 9.377785 5.128727 5.539252 6.993245 7.691769 4.730238 9.102351 7.900896 3.449536 9.791245 7.265647 9.264498 5.726882 9.953245 8.306611 9.613626 2.175965 3.916855 6.602531 1.096018 3.439119 2.180602 8.560281 8.569354 5.623667 4.938175 4.959468 5.602113 10.867588 6.270384 9.990201 11.011284 8.247917 10.453588 2.508743 5.014234 7.228015 7.362838 6.166611 0.000000 7.053706 7.354071 9.333996 5.718136 5.684380 6.441296 6.906516 4.734077 7.944670 7.101722 3.451051 8.481354 6.727351 8.103143 6.964971 8.685540 7.583811 8.533890 3.920488 2.179342 8.090944 3.440455 1.095891 2.179132 8.334103 8.441475 6.366155 4.703587 5.394471 4.736111 9.377336 6.159483 8.745838 9.559048 7.724960 9.309395 5.017230 2.507024 8.993629 8.370833 8.005006 4.347056 0.000000 8.285289 7.507715 10.346997 6.201621 6.311083 7.483480 7.973265 5.465378 9.240245 8.370213 3.941532 9.958170 7.503271 9.571186 7.195140 9.949161 8.363358 9.568581 3.444053 3.443462 8.195712 2.183105 2.180716 1.095821 9.420490 9.478781 6.653264 5.387901 5.940178 5.947645 10.954084 6.641849 10.304343 10.944768 8.266479 10.315865 4.351278 4.348437 8.995574 8.730941 7.856858 2.513402 2.513197 0.000000 2.778156 2.404825 3.059483 3.546849 4.688370 4.844528 6.265031 3.553623 6.921965 4.123833 5.013135 6.378157 7.285974 5.053139 3.005341 8.347017 8.618790 9.097792 5.716012 5.966932 3.957200 7.098378 7.305539 7.798914 2.134538 1.106611 5.292470 5.430453 2.952068 3.532224 7.179561 7.178425 4.914006 8.956961 9.425428 10.184707 5.375317 5.845702 3.960482 4.113132 4.971086 7.770185 8.102410 8.881431 0.000000 3.336824 4.065322 2.655620 5.036499 5.917723 5.651406 6.937281 5.133544 7.254429 4.580756 6.631243 6.395070 8.149761 5.039324 4.505145 8.649521 9.377146 9.606892 7.449900 7.437075 5.089582 8.829278 8.821776 9.445724 2.143489 1.099937 6.509265 6.734887 4.662518 4.854133 6.972389 8.252947 4.539471 9.064834 10.292246 10.655760 7.147090 7.129004 4.960856 4.940616 6.183843 9.539004 9.524441 10.533760 1.797390 0.000000 2.547464 3.972188 3.265410 4.338293 5.207735 4.974439 6.303007 4.004452 6.701748 3.938724 5.417151 5.917659 7.492096 4.538560 4.294870 8.119598 8.747999 9.033068 6.445370 5.994656 5.277087 7.746204 7.378075 8.156945 2.161807 1.102041 6.039271 5.795757 3.641045 3.472555 6.577383 7.563219 4.147393 8.592966 9.648200 10.097742 6.386330 5.557854 5.481381 5.168549 6.269875 8.579131 7.979697 9.228939 1.786475 1.810684 0.000000 0.2386118 0.1656339 0.1161826 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= 291 292 292 292 292 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 17058 LenP2D= 52931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.94D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 290 293 293 293 294 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1129.42554050275 -1129.37361250991 0.051927992843 -1129.67952943650 -0.305916926587 -1129.71756693254 -0.038037496039 -1129.89104242793 -0.173475495390 -1129.89743403997 -0.006391612042 -1129.89861648008 -0.001182440115 -1129.89901305072 -0.000396570639 -1129.89903261727 -0.000019566551 -1129.89936103857 -0.000328421297 -1129.89937318331 -0.000012144736 -1129.89936406632 0.000009116984 -1129.89937542286 -0.000011356536 -1129.89937579833 -0.000000375467 -1129.89937580840 -0.000000010071 -1129.89937580865 -0.000000000254 -1129.89937580879 -0.000000000137 -1129.89937580876 0.000000000023 -1129.89937581 18 1.125445048225e+03 -7.212600643652e+03 2.667202069855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 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. -1.88685099e-01 -1.52583435e+00 4.37258633e-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 46 47 8 8 8 7 6 6 6 6 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 -0.014068585 -0.004422124 0.007053678 -0.020080030 0.063245436 0.008935696 0.063154679 0.022991833 -0.021900675 0.003211925 -0.004221896 0.002993751 -0.013466086 0.001252381 -0.006511258 0.001266305 -0.012694657 -0.007569684 -0.011480757 0.003013390 -0.003335753 0.001768418 0.008401825 0.003240961 0.017972853 -0.002207803 0.005243275 0.010560376 0.001461780 0.004906862 0.010127895 0.005633626 0.004809238 0.007751663 -0.014055089 -0.005484346 -0.011049771 0.013063596 0.003551791 -0.004860851 0.012050817 0.006241718 0.004851496 -0.052500946 0.000127988 0.006623830 0.010674086 0.009142794 0.005875806 -0.014347394 -0.006215213 -0.004446000 -0.012974489 -0.009405102 -0.000298070 0.004569773 -0.005334677 0.002213037 -0.001632728 0.002841339 0.011756248 0.001409460 -0.012372535 -0.006407563 0.003651199 -0.007686451 -0.002383951 -0.009141643 0.006709030 -0.008486281 -0.006040047 0.000658425 -0.049221879 -0.012175290 0.019251365 -0.012896361 0.024377572 0.002717043 0.000877519 0.002005055 0.008512344 0.001365028 0.006692653 -0.005775993 0.004935752 -0.009860734 -0.006028093 -0.003663636 -0.000890688 -0.006182211 0.003165262 -0.000517030 0.001116236 -0.002313218 -0.001938865 -0.000964774 0.000230899 -0.001930096 0.000514015 0.004025465 -0.000373330 0.001302053 -0.002608091 -0.002095486 -0.002369514 0.002936104 -0.003459258 -0.000937005 0.001046181 0.003319573 -0.001957579 0.004600180 -0.000304807 0.003799720 -0.002480601 0.000459365 0.003154078 0.001821469 -0.002846914 0.001113644 -0.002696942 -0.004701812 -0.002021929 -0.003719475 0.001166678 -0.002984946 -0.001014655 -0.004039023 0.002975778 -0.004553434 -0.002834865 -0.000033846 0.005715859 -0.003423521 0.003425025 0.002940995 0.000059116 -0.000085390 0.001400992 -0.003868679 0.000819124 0.063245436 0.012099997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1129.91821006032 -1129.91824988903 -0.000039828715 -1129.91824922009 0.000000668944 -1129.91825013751 -0.000000917420 -1129.91825020663 -0.000000069126 -1129.91825022993 -0.000000023296 -1129.91825023146 -0.000000001530 -1129.91825023162 -0.000000000166 -1129.91825023163 -0.000000000005 -1129.91825023 9 1.124273671090e+03 -7.153427445673e+03 2.638303367934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814977 -18.769654 -18.728917 -14.033897 -10.039189 -9.997812 -9.978854 -9.953048 -9.936384 -9.932424 -9.929354 -9.927859 -9.919437 -9.918383 -9.918308 -9.918159 -9.917001 -9.916960 -9.916510 -9.910676 -9.910201 -9.909881 -9.909429 -9.906985 -9.902662 -9.897250 -1.015981 -0.946200 -0.941591 -0.858667 -0.808405 -0.779908 -0.760057 -0.728865 -0.705461 -0.701011 -0.677889 -0.677167 -0.671556 -0.667812 -0.643396 -0.612626 -0.585710 -0.577113 -0.549494 -0.546813 -0.534969 -0.528697 -0.496528 -0.478248 -0.470880 -0.456327 -0.444301 -0.441407 -0.432976 -0.429844 -0.424820 -0.417961 -0.407831 -0.406505 -0.403856 -0.400348 -0.387825 -0.382614 -0.380322 -0.378193 -0.376072 -0.371040 -0.360492 -0.359997 -0.354615 -0.348714 -0.346649 -0.341653 -0.333330 -0.329473 -0.320176 -0.317110 -0.313243 -0.306555 -0.302410 -0.299505 -0.295218 -0.273358 -0.260274 -0.237016 -0.230601 -0.228387 -0.227729 -0.205988 -0.204163 -0.197946 -0.082783 -0.059620 -0.048692 -0.044939 -0.041621 -0.021271 -0.018284 0.034455 0.051307 0.076506 0.077453 0.087982 0.088773 0.098900 0.107794 0.108777 0.110609 0.115432 0.120111 0.120557 0.125232 0.126808 0.129624 0.133834 0.135114 0.140792 0.143668 0.146291 0.155922 0.163077 0.164652 0.166359 0.168022 0.177156 0.179244 0.182908 0.192556 0.195335 0.196662 0.201649 0.212273 0.215923 0.226840 0.232652 0.235470 0.237084 0.242211 0.249389 0.254913 0.262805 0.268292 0.270854 0.276610 0.279067 0.285867 0.286631 0.294354 0.299235 0.304643 0.310085 0.315762 0.320958 0.327935 0.334969 0.337139 0.338653 0.345337 0.349021 0.352379 0.355013 0.360571 0.363109 0.365914 0.370003 0.373195 0.378015 0.378547 0.381948 0.388441 0.392597 0.395589 0.400833 0.403008 0.405595 0.407742 0.416437 0.422205 0.427531 0.433283 0.435373 0.437495 0.438772 0.457626 0.460309 0.467519 0.471388 0.482756 0.484246 0.491975 0.503624 0.508544 0.516358 0.519263 0.528203 0.528355 0.539241 0.565579 0.575463 0.584903 0.597192 0.599025 0.611403 0.620801 0.625516 0.628218 0.635540 0.647342 0.653334 0.659288 0.670844 0.679490 0.691519 0.696499 0.714867 0.727894 0.744765 0.748005 0.776640 0.779892 0.802215 0.809731 0.815997 0.843031 0.856161 0.871874 0.893189 0.905115 0.907501 0.912293 0.919438 0.937220 0.943602 0.950663 0.964074 0.971487 0.981909 0.987694 0.994417 1.006773 1.012109 1.016824 1.037950 1.045109 1.049233 1.076866 1.091901 1.110999 1.112931 1.133678 1.136424 1.145200 1.167730 1.173052 1.178284 1.196166 1.211018 1.219574 1.224754 1.236584 1.255151 1.264133 1.271231 1.310239 1.326277 1.342296 1.396901 1.434670 1.454569 1.471128 1.491042 1.563792 1.696330 1.740231 1.786289 22.267233 22.320832 22.372451 22.440180 22.468274 22.531869 22.553704 22.560870 22.570664 22.610240 22.615221 22.622688 22.628957 22.652000 22.671722 22.672637 22.685934 22.695140 22.741695 22.759898 22.774514 22.796481 31.522683 41.531540 41.550557 41.584508 29.114992 29.116543 29.117560 22.046042 15.958089 15.958209 15.955631 15.956435 15.953975 15.953686 15.956265 15.953313 15.953363 15.955187 15.953987 15.955242 15.953062 15.955224 15.955777 15.955925 15.955680 15.956361 15.954975 15.954675 15.954272 15.954681 2.493600 2.733096 2.467868 2.064319 1.516340 1.499093 1.575797 1.566045 1.556543 1.615658 1.621148 1.626513 1.623672 1.567179 1.628207 1.577573 1.687982 1.514867 1.434584 1.429779 1.511709 1.758256 1.455535 1.120130 1.175112 1.224952 1.543125 1.452176 1.478885 1.470774 1.319186 1.422920 1.325635 1.726449 1.344496 1.294294 1.307273 1.237737 1.255917 1.414646 1.208092 1.266882 1.232474 1.155761 1.458827 1.211905 1.518398 1.533125 1.576094 1.674498 1.292719 1.472063 1.496954 1.496368 1.488329 1.420339 1.464315 2.031933 1.294248 2.328188 1.136639 1.349725 1.319109 1.935487 1.474137 2.252004 1.439095 1.868662 1.805278 1.409034 1.441741 2.011972 1.576207 1.663878 1.981593 1.464156 1.547694 1.566476 1.298341 1.287249 1.345151 1.536289 1.498951 1.374833 1.402349 1.307524 1.215549 1.153292 1.163128 1.248885 1.212380 1.363149 1.339374 1.297718 1.250997 1.268278 1.413522 1.234277 1.294413 1.581992 1.491889 1.541288 1.237788 1.402114 1.552910 1.528491 1.473919 0.969625 1.254832 1.254486 1.305020 1.347426 1.511100 1.332902 1.420873 1.479541 1.663535 1.604499 1.531386 1.402921 1.469863 1.508283 1.562921 1.587047 2.065352 1.906227 1.639932 1.688175 1.670343 1.504843 1.646372 1.705268 1.763772 1.782605 1.648208 1.876441 1.576034 1.839185 1.801022 1.983943 1.764105 1.837098 1.705033 1.660800 1.680159 1.970418 1.855640 1.743430 1.922960 2.054483 1.835172 2.115139 2.109321 2.011678 2.097862 1.957914 1.733985 2.070061 2.210533 1.989240 2.061960 2.032254 1.869342 2.400474 2.321677 1.988551 2.378643 2.199408 2.029338 2.238909 2.183376 2.185516 2.345849 2.197094 2.288188 2.133071 2.236991 1.966758 2.738124 3.039433 2.667725 2.536013 2.268273 2.263694 2.177800 2.642559 2.568708 2.643537 2.295878 2.696732 2.164495 2.443386 2.409498 2.280817 2.330768 2.462317 2.475486 2.496511 2.528136 2.648998 2.598703 2.805489 2.930922 2.829492 2.879724 2.880924 2.924414 2.853696 2.857804 2.917682 2.893452 2.941413 2.919821 2.900275 2.888779 3.012209 2.945452 2.848071 3.014219 2.923974 2.718942 2.953634 2.725284 2.709696 2.794268 2.820811 2.664286 2.568837 2.835745 2.714892 2.693453 2.774209 2.953531 2.716691 3.004123 3.110940 2.760036 2.836153 2.878399 2.788447 2.789096 2.958466 2.910727 3.363126 3.093543 3.019708 3.387482 5.090647 5.189647 5.393972 57.410218 57.407446 57.405098 57.403143 57.406850 57.410200 57.406342 57.399565 57.402685 57.398733 57.403948 57.392780 57.395953 57.394975 57.393687 57.403848 57.397571 57.401441 57.397807 57.389959 57.381361 57.382726 80.072095 105.842239 105.844274 105.843160 1.124273671090D+03 PT12181.900S 2018-01-21T22:54:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N C C C C 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 -0.314509 -0.288689 -0.179460 -0.123044 -0.505570 0.147553 0.206894 -0.553688 0.432574 0.240555 0.532632 -0.475352 -0.365799 -0.344742 0.233277 -0.433991 -0.273218 -0.246864 -0.385251 -0.460845 -0.800917 -0.236140 -0.231467 -0.245203 0.257392 -0.809329 0.228124 0.260045 0.250798 0.241673 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S 1.13236 0.85930 0.94425 0.91627 1.22463 0.97417 1.23026 0.41943 0.16124 0.44984 1.13250 0.85921 0.96660 0.87849 1.09267 1.08065 1.20731 0.38767 0.28698 0.42190 1.13254 0.85912 0.97800 0.85960 1.04275 1.30075 1.03133 0.26094 0.42362 0.32105 1.15921 0.83105 0.81835 0.70907 1.08346 0.96273 1.02791 0.31348 0.03655 0.18139 1.17423 0.81408 0.72037 0.74399 0.88559 0.83223 0.94627 0.11045 0.10548 0.16303 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0.88980 0.90369 0.81466 0.04354 0.15744 0.15658 1.17439 0.81403 0.75183 0.55973 0.87091 0.86347 0.87781 0.06633 0.19913 0.19237 1.17440 0.81404 0.75161 0.55700 0.88622 0.84828 0.87584 0.18854 0.14369 0.20791 1.17418 0.81427 0.72473 0.72492 0.90916 0.95229 0.87981 0.18634 0.25934 0.16862 1.17442 0.81413 0.75530 0.52698 0.88271 0.84533 0.87503 0.12979 0.07989 0.14760 1.17442 0.81415 0.75560 0.52194 0.86924 0.85936 0.87414 0.04046 0.18199 0.12970 1.17442 0.81417 0.75531 0.53564 0.88623 0.85496 0.85999 0.15574 0.14594 0.05966 1.17474 0.81393 0.81553 0.24722 0.81596 0.81530 0.77367 0.08148 0.09168 0.11829 1.17414 0.81430 0.72476 0.73169 0.93521 0.89344 0.92577 0.20615 0.16381 0.19641 0.51324 0.24151 0.50888 0.23289 0.50256 0.23256 0.51186 0.24094 0.51485 0.24173 0.52011 0.22794 0.51237 0.23443 0.51591 0.23920 0.51590 0.25449 0.51565 0.25184 0.51459 0.23582 0.51590 0.24706 0.50563 0.22726 0.50540 0.22989 0.50603 0.26644 0.51597 0.25725 0.51599 0.25720 0.51578 0.25494 0.49420 0.19819 0.50515 0.25081 0.50428 0.25692 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N C C C C 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 -0.311732 -0.313985 -0.209706 -0.123201 -0.495714 0.152767 0.214906 -0.556339 0.444359 0.223708 0.502240 -0.462467 -0.370216 -0.341811 0.216032 -0.433942 -0.263013 -0.243380 -0.370003 -0.447523 -0.793659 -0.231194 -0.220992 -0.242063 0.252192 -0.765688 0.245251 0.258233 0.264873 0.247197 0.243413 0.251950 0.253194 0.244891 0.229603 0.232512 0.249596 0.237039 0.267104 0.264713 0.227538 0.226773 0.226815 0.229272 0.307612 0.244044 0.238799 0.00000 -1.66343390e-02 -1.72820153e+00 1.78056712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0423 -4.3926 0.4526 4.4161 -147.5326 -155.8365 -142.5318 -0.7529 6.7047 8.4303 1.1010 -7.2028 6.1018 -0.7529 6.7047 8.4303 -16.7905 -100.4605 4.9360 24.6385 -98.0312 11.8669 -7.7520 0.6997 14.7398 18.4798 -6589.8333 -4604.2842 -1371.3396 232.7524 425.5346 254.2360 -30.8712 214.1075 -301.4449 -1904.5574 -1397.6374 -907.6206 -126.2883 1.0004 151.8963 0 -1129.9182502 8.33E-9 2.822E-5 0.8185726,-5.3551391,4.5365665,-0.5597433,4.984816,6.2677537 C01 [X(C22H21N1O3)] -0.0166343 -1.7282015 0.1780567 @ 0.000003436 -0.000090096 0.000064988 0.000027355 -0.000020578 -0.000052897 -0.000071484 -0.000023391 0.000012465 0.000015594 -0.000079530 0.000007465 0.000010155 0.000030409 0.000027299 -0.000040303 0.000001202 -0.000018603 0.000005275 -0.000003444 -0.000026995 -0.000029174 -0.000030630 -0.000049753 0.000026810 0.000015079 0.000026517 -0.000059147 0.000065788 0.000012996 0.000029226 -0.000002313 0.000008148 -0.000001128 -0.000007252 -0.000008355 0.000002023 -0.000014951 -0.000009956 0.000003546 -0.000005093 0.000003592 -0.000026544 0.000042925 0.000015531 0.000023380 0.000013078 0.000014491 0.000022818 -0.000036344 0.000001153 -0.000022014 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0.000007330 -0.000015390 0.000013508 -0.000041015 -0.000026907 0.000004019 0.000000797 -0.000001199 0.000005794 -0.000026677 326.24029999999976 AuxInfo=1/0/N:21,26,24,22,23,18,17,19,20,16,13,12,14,8,5,15,25,11,9,7,6,10,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:47OO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s1s6;s8;s9;s7;s10s12;s2s4;s9;s13;s16s17;s11;s11;s15;s19;s20;s22s23;s1s3;s25;s5;s5;s8;s8;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000240956 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:21,26,24,22,23,18,17,19,20,16,13,12,14,8,5,15,25,11,9,7,6,10,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:47OO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s1s6;s8;s9;s7;s10s12;s2s4;s9;s13;s16s17;s11;s11;s15;s19;s20;s22s23;s1s3;s25;s5;s5;s8;s8;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4214.inp" -scrdir="/scratch/" chk=000240956-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000240956 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 16 16 16 14 12 12 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000063 0.088958 0.025219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.350193e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2260.9321157748 302 708 302 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:21,26,24,22,23,18,17,19,20,16,13,12,14,8,5,15,25,11,9,7,6,10,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:47OO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s1s6;s8;s9;s7;s10s12;s2s4;s9;s13;s16s17;s11;s11;s15;s19;s20;s22s23;s1s3;s25;s5;s5;s8;s8;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.638000 0.000000 2.348324 4.214134 0.000000 2.770019 2.326634 4.282789 0.000000 3.038843 3.679875 4.553448 1.467302 0.000000 2.462374 4.532454 3.866931 2.588756 1.538811 0.000000 3.768724 5.892601 4.879449 3.882479 2.545553 1.454059 0.000000 3.069952 2.787748 5.005408 1.484271 2.518256 3.439980 4.725150 0.000000 4.259087 6.945631 5.026499 5.102334 3.892806 2.517467 1.449712 5.864875 0.000000 1.434983 4.521171 2.814753 3.076482 2.621095 1.401105 2.439918 3.691993 2.828802 0.000000 4.460284 3.915498 6.470295 2.504435 3.097448 4.247604 5.260799 1.523962 6.514428 4.824622 0.000000 3.718974 6.884941 4.224492 5.331286 4.418798 2.882495 2.487544 5.978259 1.433088 2.442030 6.875358 0.000000 4.988371 6.497291 6.134212 4.377567 2.910690 2.531238 1.438036 5.242827 2.470630 3.776411 5.417277 3.782862 0.000000 2.438921 5.812498 3.060637 4.505760 3.933012 2.483844 2.843184 5.054320 2.446676 1.430096 6.152631 1.387668 4.279869 0.000000 3.133232 1.276268 3.882275 1.391801 2.516841 3.422641 4.710107 2.481388 5.827679 3.657252 3.584188 5.924073 5.254546 5.001623 0.000000 5.691150 8.268630 6.341417 6.360373 5.037783 3.823905 2.494014 7.136210 1.432651 4.261395 7.622785 2.492855 2.829597 3.757997 7.101768 0.000000 6.223518 7.871359 7.217591 5.774437 4.307700 3.809884 2.472067 6.612436 2.838369 4.911411 6.694675 4.271436 1.397934 5.111920 6.617423 2.440157 0.000000 6.527927 8.674809 7.313815 6.645853 5.210812 4.327323 2.873375 7.459505 2.461887 5.115424 7.708305 3.771358 2.455599 4.908432 7.442453 1.395752 1.428130 0.000000 5.531227 4.083298 7.294073 3.088290 3.719535 5.122337 6.051926 2.555557 7.416295 5.863370 1.419479 7.915713 5.962292 7.247823 3.837469 8.448689 7.196633 8.363769 0.000000 5.037284 5.228153 7.260622 3.621047 3.839003 4.696871 5.493540 2.555985 6.626318 5.256148 1.416590 7.014338 5.596004 6.417453 4.851042 7.622647 6.733637 7.677750 2.441610 0.000000 3.798588 2.444266 3.826365 2.497356 2.910423 3.571764 4.575052 3.871400 5.607872 3.924441 4.844834 5.801199 5.025288 5.080980 1.527139 6.755792 6.261604 7.040144 4.948707 6.062661 0.000000 6.820399 5.461896 8.661017 4.419039 4.808810 6.188227 6.923951 3.855166 8.296995 7.042428 2.458679 8.927689 6.607551 8.381112 5.208431 9.191180 7.697221 8.939759 1.411347 2.820849 6.212729 0.000000 6.429803 6.367925 8.636841 4.811217 4.906454 5.844917 6.445287 3.859388 7.602344 6.549102 2.461120 8.142197 6.282751 7.677508 5.999398 8.441085 7.269478 8.304439 2.824605 1.414720 7.137087 2.445571 0.000000 7.208920 6.468712 9.263458 5.137204 5.319597 6.505336 7.103412 4.369578 8.384778 7.343389 2.845714 9.033299 6.757954 8.575033 6.150691 9.191159 7.734284 8.915029 2.451120 2.449073 7.204247 1.416189 1.413010 0.000000 1.430215 3.560853 1.244651 3.570255 4.072258 3.565304 4.802967 4.002718 5.142877 2.474259 5.501799 4.405637 6.044710 3.074971 3.356700 6.548407 7.244204 7.468643 6.420724 6.249212 3.793045 7.786585 7.649457 8.328689 0.000000 2.400999 3.371510 2.473016 4.045377 4.942990 4.750319 6.096399 4.066440 6.534862 3.755229 5.567408 5.793266 7.269158 4.420895 3.698185 7.957563 8.536094 8.847173 6.447114 6.349186 4.481913 7.817103 7.739846 8.388641 1.507151 0.000000 3.863302 3.944193 4.934991 2.100735 1.105259 2.149203 2.744613 3.378648 4.122146 3.327916 3.803964 4.832078 2.747481 4.523471 2.691582 5.100393 4.061180 5.085733 4.072051 4.644579 2.553617 5.070689 5.545955 5.732013 4.679063 5.620005 0.000000 3.747799 4.384988 5.536964 2.078711 1.107781 2.161529 2.808716 2.572769 4.188997 3.308588 2.604247 4.874462 2.831112 4.529750 3.344181 5.185801 4.156105 5.182802 3.263971 3.061679 3.902072 4.133200 3.979811 4.440481 4.943604 5.700690 1.763917 0.000000 3.397725 2.223603 5.044357 2.073381 3.406132 4.294878 5.661722 1.104936 6.749743 4.329833 2.177921 6.724757 6.243422 5.662710 2.463167 8.071839 7.629349 8.456816 2.872028 3.279701 3.986474 4.201564 4.493760 4.866193 3.987862 3.673163 4.142039 3.615824 0.000000 2.517413 3.487840 4.726642 2.118636 2.775338 3.206229 4.475533 1.105933 5.425631 3.178608 2.176154 5.374221 5.198498 4.402910 3.160181 6.727551 6.520482 7.198331 3.469582 2.643885 4.451885 4.634351 4.056373 4.871960 3.640719 3.755954 3.815473 2.801725 1.788564 0.000000 4.596673 7.869894 4.822913 6.405348 5.514076 3.978032 3.478673 7.013554 2.188735 3.440310 7.922109 1.095555 4.656809 2.159724 6.950642 2.718557 4.903220 4.109797 8.993133 7.994778 6.775896 9.991632 9.106215 10.046913 5.126668 6.485885 5.900648 5.948822 7.730119 6.350047 0.000000 5.162985 6.070604 6.434407 3.939047 2.533948 2.778252 2.202459 4.799372 3.471920 4.163000 4.770157 4.681690 1.093653 4.950920 4.842153 3.922724 2.145821 3.435335 5.118951 5.042527 4.690989 5.684365 5.619707 5.919677 6.233510 7.324651 2.205378 2.267764 5.792204 4.958544 5.629183 0.000000 2.621010 6.103870 2.818544 5.126821 4.796645 3.452730 3.936011 5.540653 3.447853 2.177271 6.756524 2.166456 5.373087 1.093431 5.479948 4.655594 6.183765 5.890386 7.902852 7.024082 5.628725 9.088165 8.338227 9.285485 2.879331 4.090087 5.433646 5.427196 5.992404 4.807236 2.508584 6.024714 0.000000 6.282982 9.092483 6.736413 7.274290 6.014373 4.695298 3.478682 8.012465 2.180721 4.886818 8.571043 2.705421 3.925926 4.087627 7.967189 1.096381 3.440727 2.168224 9.459790 8.526675 7.599803 10.224245 9.370301 10.186393 7.035303 8.456226 6.117925 6.201694 8.914334 7.517394 2.468567 5.019098 4.803547 0.000000 7.143235 8.464106 8.173576 6.366147 4.921184 4.691152 3.461408 7.189047 3.933948 5.888832 7.077598 5.367009 2.162083 6.183000 7.208434 3.429007 1.095593 2.187456 7.410831 7.087603 6.825248 7.740131 7.434422 7.753785 8.178160 9.427242 4.544829 4.637738 8.213276 7.204953 5.981019 2.461788 7.261692 4.342899 0.000000 7.604348 9.747075 8.319506 7.717610 6.272060 5.422433 3.968449 8.523618 3.456959 6.184906 8.705920 4.658467 3.442546 5.883040 8.505882 2.167950 2.190685 1.095141 9.321677 8.613777 8.048443 9.814086 9.147112 9.734200 8.523374 9.916670 6.094265 6.195681 9.532503 8.262426 4.812274 4.328350 6.816043 2.507545 2.515324 0.000000 5.541095 3.417991 7.012730 2.924428 3.764975 5.241761 6.248870 2.751242 7.632072 5.947599 2.176963 8.097071 6.194575 7.371643 3.280849 8.705094 7.466302 8.642945 1.096761 3.434083 4.304584 2.179616 3.921351 3.445752 6.227889 6.220923 3.924824 3.599866 2.808018 3.821576 9.186862 5.335095 7.999852 9.720627 7.691542 9.618829 0.000000 4.632749 5.538776 6.954386 3.863487 3.972876 4.478240 5.251324 2.756965 6.206205 4.836584 2.177036 6.453322 5.551355 5.847347 5.142834 7.221572 6.650946 7.422462 3.436489 1.097380 6.352665 3.918228 2.179257 3.441930 5.914077 6.044960 4.926562 3.267963 3.519055 2.379454 7.365831 5.201209 6.380793 8.039145 7.125362 8.360281 4.340431 0.000000 4.417907 2.519477 3.967687 3.386935 3.987667 4.572381 5.583728 4.614652 6.514347 4.728120 5.645329 6.580662 6.075164 5.787697 2.134369 7.660733 7.270708 7.995377 5.653818 6.930518 1.099474 6.927530 8.008741 8.010380 4.068503 4.557353 3.642332 4.971456 4.495021 5.215387 7.491327 5.761188 6.191165 8.445536 7.828241 8.983837 4.876101 7.236617 0.000000 3.372021 3.195555 3.149961 2.813433 2.820554 2.991066 3.877958 4.220006 4.733320 3.228553 5.292419 4.855410 4.507070 4.211032 2.196168 5.878949 5.677338 6.283888 5.616262 6.358692 1.104616 6.875294 7.499030 7.726589 3.353681 4.367515 2.510297 3.908944 4.488414 4.557061 5.783799 4.406934 4.779699 6.656208 6.355833 7.289027 5.125116 6.487736 1.791655 0.000000 4.632421 3.157487 4.836819 2.847174 2.969565 3.863002 4.632053 4.251495 5.787657 4.542340 4.915729 6.232196 4.757539 5.706600 2.190766 6.786206 5.920109 6.849935 4.783211 6.123615 1.105978 5.898345 7.034580 6.940129 4.815588 5.535357 2.254129 3.801556 4.494058 4.951661 7.228449 4.259666 6.389578 7.705036 6.326827 7.803934 4.107350 6.547345 1.790648 1.789603 0.000000 7.681728 5.921208 9.377785 5.128727 5.539252 6.993246 7.691769 4.730238 9.102352 7.900896 3.449536 9.791245 7.265647 9.264498 5.726882 9.953245 8.306611 9.613626 2.175965 3.916855 6.602530 1.096018 3.439119 2.180602 8.560281 8.569354 5.623666 4.938175 4.959468 5.602113 10.867588 6.270384 9.990202 11.011284 8.247918 10.453588 2.508743 5.014234 7.228014 7.362838 6.166610 0.000000 7.053706 7.354071 9.333997 5.718136 5.684381 6.441297 6.906517 4.734076 7.944670 7.101722 3.451052 8.481355 6.727351 8.103144 6.964972 8.685540 7.583812 8.533891 3.920489 2.179342 8.090944 3.440455 1.095892 2.179132 8.334103 8.441475 6.366155 4.703588 5.394470 4.736112 9.377337 6.159484 8.745839 9.559049 7.724961 9.309395 5.017231 2.507025 8.993629 8.370833 8.005006 4.347056 0.000000 8.285289 7.507714 10.346997 6.201622 6.311083 7.483481 7.973265 5.465378 9.240246 8.370213 3.941533 9.958171 7.503271 9.571186 7.195140 9.949161 8.363359 9.568581 3.444053 3.443462 8.195712 2.183104 2.180717 1.095821 9.420490 9.478781 6.653264 5.387901 5.940177 5.947646 10.954084 6.641849 10.304344 10.944769 8.266480 10.315865 4.351278 4.348438 8.995574 8.730941 7.856858 2.513402 2.513198 0.000000 2.778156 2.404826 3.059482 3.546849 4.688370 4.844527 6.265031 3.553623 6.921964 4.123834 5.013135 6.378156 7.285974 5.053139 3.005341 8.347017 8.618790 9.097792 5.716011 5.966932 3.957200 7.098378 7.305538 7.798915 2.134537 1.106611 5.292470 5.430453 2.952069 3.532223 7.179560 7.178425 4.914006 8.956961 9.425428 10.184707 5.375318 5.845701 3.960482 4.113131 4.971086 7.770185 8.102410 8.881431 0.000000 3.336824 4.065322 2.655621 5.036499 5.917722 5.651406 6.937282 5.133544 7.254429 4.580757 6.631243 6.395071 8.149762 5.039325 4.505146 8.649522 9.377146 9.606893 7.449899 7.437075 5.089582 8.829279 8.821775 9.445724 2.143489 1.099937 6.509265 6.734888 4.662518 4.854132 6.972389 8.252947 4.539472 9.064835 10.292247 10.655761 7.147090 7.129003 4.960856 4.940616 6.183844 9.539004 9.524441 10.533760 1.797389 0.000000 2.547465 3.972189 3.265411 4.338293 5.207735 4.974439 6.303007 4.004452 6.701748 3.938725 5.417151 5.917659 7.492097 4.538561 4.294871 8.119598 8.748000 9.033069 6.445370 5.994657 5.277087 7.746204 7.378075 8.156946 2.161807 1.102041 6.039272 5.795758 3.641046 3.472555 6.577384 7.563220 4.147394 8.592966 9.648200 10.097742 6.386331 5.557854 5.481381 5.168549 6.269876 8.579131 7.979697 9.228940 1.786475 1.810684 0.000000 C22H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:21,26,24,22,23,18,17,19,20,16,13,12,14,8,5,15,25,11,9,7,6,10,4,2,3,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:47OO1O1NCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7;s1s6;s8;s9;s7;s10s12;s2s4;s9;s13;s16s17;s11;s11;s15;s19;s20;s22s23;s1s3;s25;s5;s5;s8;s8;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2386118 0.1656339 0.1161826 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= 19701 NPrTT= 101185 LenC2= 17058 LenP2D= 52931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.94D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 294 294 294 294 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1129.44844809676 -1129.28210977282 0.166338323942 -1129.69090441183 -0.408794639016 -1129.70805308695 -0.017148675113 -1129.90103688408 -0.192983797129 -1129.91639154631 -0.015354662233 -1129.91751926321 -0.001127716898 -1129.91803235211 -0.000513088903 -1129.91806866574 -0.000036313629 -1129.91807422012 -0.000005554382 -1129.91824050635 -0.000166286234 -1129.91825352562 -0.000013019266 -1129.91824908880 0.000004436823 -1129.91825414193 -0.000005053130 -1129.91825431073 -0.000000168800 -1129.91825431396 -0.000000003231 -1129.91825431452 -0.000000000564 -1129.91825431462 -0.000000000096 -1129.91825431456 0.000000000062 -1129.91825431 19 1.124273644154e+03 -7.153427089747e+03 2.638303075503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 939524096 MDV= 939335863 LenX= 939335863 LenY= 939244218 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523320 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= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 6.74D+02 1.04D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.76D+02 2.33D+00. 141 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 8.89D-01 6.49D-02. 141 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 2.61D-04 8.41D-04. 99 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 4.73D-08 1.89D-05. 13 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 4.85D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 2.93D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.44D-14 Solved reduced A of dimension 679 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.895 10.084 302.097 16.367 -14.549 190.803 474.520 14.904 596.670 56.326 -46.723 376.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9299S 2018-01-21T23:33:50.000+01:00 -18.81495 -18.76967 -18.72891 -14.03390 -10.03920 -9.99781 -9.97885 -9.95306 -9.93638 -9.93244 -9.92936 -9.92787 -9.91945 -9.91837 -9.91831 -9.91817 -9.91701 -9.91697 -9.91652 -9.91067 -9.91019 -9.90987 -9.90943 -9.90698 -9.90266 -9.89725 -1.01598 -0.94620 -0.94159 -0.85867 -0.80842 -0.77989 -0.76007 -0.72887 -0.70546 -0.70101 -0.67789 -0.67717 -0.67156 -0.66781 -0.64340 -0.61263 -0.58571 -0.57711 -0.54949 -0.54682 -0.53497 -0.52870 -0.49653 -0.47827 -0.47087 -0.45632 -0.44430 -0.44141 -0.43298 -0.42984 -0.42482 -0.41796 -0.40784 -0.40650 -0.40386 -0.40035 -0.38782 -0.38261 -0.38032 -0.37820 -0.37608 -0.37104 -0.36049 -0.36000 -0.35462 -0.34872 -0.34665 -0.34165 -0.33333 -0.32948 -0.32017 -0.31711 -0.31324 -0.30656 -0.30241 -0.29951 -0.29522 -0.27336 -0.26027 -0.23702 -0.23061 -0.22838 -0.22773 -0.20599 -0.20416 -0.19794 -0.08278 -0.05962 -0.04869 -0.04494 -0.04162 -0.02128 -0.01829 0.03446 0.05131 0.07653 0.07743 0.08796 0.08878 0.09891 0.10780 0.10877 0.11061 0.11543 0.12011 0.12056 0.12523 0.12680 0.12963 0.13383 0.13511 0.14087 0.14367 0.14629 0.15593 0.16307 0.16464 0.16636 0.16805 0.17715 0.17925 0.18290 0.19255 0.19537 0.19667 0.20165 0.21225 0.21590 0.22685 0.23266 0.23545 0.23708 0.24222 0.24937 0.25493 0.26275 0.26827 0.27084 0.27662 0.27907 0.28586 0.28665 0.29433 0.29918 0.30463 0.31007 0.31579 0.32097 0.32793 0.33493 0.33709 0.33863 0.34530 0.34902 0.35231 0.35501 0.36054 0.36310 0.36588 0.37001 0.37317 0.37800 0.37854 0.38196 0.38836 0.39262 0.39553 0.40081 0.40300 0.40557 0.40778 0.41642 0.42221 0.42752 0.43328 0.43538 0.43749 0.43875 0.45762 0.46029 0.46755 0.47137 0.48277 0.48427 0.49197 0.50366 0.50854 0.51639 0.51928 0.52819 0.52836 0.53927 0.56561 0.57545 0.58488 0.59720 0.59904 0.61143 0.62081 0.62553 0.62824 0.63554 0.64733 0.65331 0.65923 0.67085 0.67948 0.69151 0.69652 0.71489 0.72785 0.74478 0.74800 0.77661 0.77991 0.80224 0.80973 0.81601 0.84305 0.85616 0.87184 0.89319 0.90510 0.90749 0.91229 0.91943 0.93723 0.94362 0.95062 0.96407 0.97148 0.98192 0.98767 0.99440 1.00674 1.01211 1.01681 1.03796 1.04510 1.04923 1.07687 1.09188 1.11100 1.11295 1.13370 1.13642 1.14518 1.16773 1.17303 1.17829 1.19617 1.21102 1.21959 1.22475 1.23664 1.25513 1.26412 1.27122 1.31022 1.32628 1.34229 1.39693 1.43467 1.45458 1.47112 1.49103 1.56378 1.69632 1.74027 1.78631 22.26722 22.32084 22.37245 22.44018 22.46826 22.53188 22.55371 22.56086 22.57066 22.61024 22.61522 22.62269 22.62896 22.65200 22.67172 22.67263 22.68594 22.69513 22.74169 22.75989 22.77452 22.79648 31.52268 41.53153 41.55057 41.58452 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O N C C C C 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 -0.311784 -0.314075 -0.209629 -0.123209 -0.495766 0.152421 0.215024 -0.556087 0.444293 0.223993 0.502583 -0.462517 -0.370292 -0.341715 0.216075 -0.433952 -0.262993 -0.243360 -0.370098 -0.447668 -0.793583 -0.231220 -0.220983 -0.242038 0.252016 -0.765620 0.245253 0.258215 0.264773 0.247064 0.243446 0.251947 0.253200 0.244903 0.229590 0.232510 0.249617 0.237048 0.267085 0.264715 0.227538 0.226787 0.226810 0.229277 0.307574 0.244035 0.238796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C C C C C C C C C C C C C C -0.311784 -0.314075 -0.209629 -0.123209 0.007701 0.152421 0.215024 -0.044250 0.444293 0.223993 0.502583 -0.219071 -0.118345 -0.088515 0.216075 -0.189049 -0.033403 -0.010850 -0.120481 -0.210620 -0.034245 -0.004433 0.005827 -0.012761 0.252016 0.024786 0.00000 -3.77132176e-01 -1.63523191e+00 -4.49770131e-01 2.66894891e+02 1.00842935e+01 3.02096775e+02 1.63670623e+01 -1.45492414e+01 1.90803080e+02 -7.7715 -3.4868 -0.0006 0.0003 0.0007 5.1966 12.1132 17.3280 28.9097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1245 17.0751 28.8820 34.1330 43.1632 61.1549 65.1317 92.0974 109.9701 114.8053 133.9051 146.2417 151.0040 153.8806 168.9019 208.8741 233.1888 260.9945 276.2933 313.3188 326.0001 334.5663 367.5204 389.9867 402.9685 409.8669 435.3306 451.1330 468.2067 504.1924 513.8087 522.8856 528.4237 561.4942 563.6253 588.8215 596.5784 611.9289 617.5431 644.4713 648.2801 705.4849 721.1610 728.6445 744.7636 758.9017 773.9258 780.8434 799.1742 814.7022 826.9732 846.5394 857.2713 876.8043 911.8533 929.9923 945.2718 954.9301 959.5294 973.1725 979.3017 982.2571 990.1955 990.7000 993.4300 997.5609 1025.7975 1035.1504 1037.2358 1044.4243 1053.1079 1065.3079 1094.1972 1146.2658 1155.9107 1171.4601 1172.4290 1176.8296 1185.6130 1192.1651 1200.2934 1213.4619 1235.2937 1238.6592 1274.3226 1282.9307 1313.5079 1321.2874 1346.0731 1359.3216 1380.6234 1383.1485 1389.7302 1406.4966 1418.2936 1426.5860 1430.8655 1441.7363 1445.3966 1450.6587 1459.2445 1461.6319 1470.5666 1474.2656 1477.9573 1485.6694 1517.0473 1579.6595 1591.2445 1594.0290 1603.8729 1613.8007 1631.5062 1672.4230 2979.4087 2988.5811 2990.7342 3000.6448 3032.0871 3059.8012 3075.0775 3088.7518 3116.0621 3121.9486 3125.2118 3131.6738 3134.4315 3135.9558 3138.3951 3138.7148 3145.5573 3155.2668 3162.8760 3168.8198 3173.6442 3.8498 5.1982 5.7762 7.6761 4.8861 4.5520 5.3617 4.4578 3.7874 4.1031 4.4482 1.1641 3.4058 1.0426 5.2185 4.1104 3.7017 5.7747 5.1122 4.8340 2.7807 5.3832 3.6445 2.1647 2.8102 3.0960 4.6321 3.0981 4.7575 3.6976 5.2333 4.3559 3.0591 3.4348 3.3267 5.0363 4.8426 4.9953 6.0408 4.4162 4.3050 1.9106 3.4513 4.2464 2.3988 1.4749 3.1451 3.4112 3.5759 3.6778 1.7090 4.1786 1.2489 1.6339 1.6875 3.0712 2.2360 1.5854 1.8620 1.4634 1.3975 1.8131 5.7162 2.1369 1.3461 1.3472 2.1965 1.6691 2.2934 3.5605 1.6323 1.9872 1.6598 2.1327 1.6251 1.3484 1.4153 1.3237 1.1135 1.6001 2.2933 2.6637 2.0320 1.7501 1.7164 1.6449 1.9852 1.3493 1.3924 1.7983 1.2461 6.2812 1.2318 3.0318 2.6474 3.3765 2.8617 1.9656 1.2282 1.0602 1.9581 1.0788 1.0778 1.2231 1.3003 1.8438 3.2658 5.6903 7.9949 6.0986 5.8707 6.0757 6.6633 10.1860 1.0621 1.0388 1.0410 1.0590 1.0976 1.1021 1.0979 1.0924 1.0871 1.0864 1.0864 1.0982 1.0913 1.0893 1.0892 1.1016 1.0961 1.0944 1.1015 1.0993 1.0965 0.0003 0.0009 0.0028 0.0053 0.0054 0.0100 0.0134 0.0223 0.0270 0.0319 0.0470 0.0147 0.0458 0.0145 0.0877 0.1057 0.1186 0.2318 0.2299 0.2796 0.1741 0.3550 0.2900 0.1940 0.2689 0.3064 0.5172 0.3715 0.6145 0.5538 0.8140 0.7017 0.5033 0.6380 0.6226 1.0288 1.0155 1.1021 1.3573 1.0807 1.0660 0.5603 1.0575 1.3283 0.7840 0.5005 1.1099 1.2254 1.3456 1.4383 0.6886 1.7643 0.5408 0.7401 0.8267 1.5650 1.1771 0.8518 1.0101 0.8166 0.7897 1.0307 3.3022 1.2357 0.7827 0.7899 1.3618 1.0538 1.4537 2.2883 1.0666 1.3288 1.1708 1.6510 1.2793 1.0902 1.1462 1.0801 0.9222 1.3399 1.9466 2.3110 1.8269 1.5820 1.6422 1.5952 2.0180 1.3878 1.4864 1.9578 1.3994 7.0800 1.4016 3.5337 3.1377 4.0487 3.4520 2.4072 1.5118 1.3145 2.4566 1.3579 1.3733 1.5663 1.6735 2.3978 4.4283 8.3658 11.9272 9.1300 8.8977 9.3228 10.4500 16.7860 5.5551 5.4663 5.4858 5.6180 5.9452 6.0792 6.1166 6.1404 6.2192 6.2387 6.2515 6.3459 6.3171 6.3113 6.3208 6.3938 6.3901 6.4197 6.4923 6.5035 6.5068 0.0158 0.1008 1.1680 0.7418 0.9469 0.4289 0.1047 2.8699 3.5626 3.9496 10.1905 0.5057 0.4726 0.4736 1.4080 5.2244 10.4040 3.3353 1.0620 1.2060 3.0790 0.7778 3.9526 6.4635 0.2603 3.0755 8.1075 2.4940 4.9101 25.2741 1.4227 1.5103 3.4600 2.3043 6.2930 7.3918 12.4392 3.7106 0.8218 7.5190 1.0823 41.6141 10.1762 35.1739 19.6011 50.3292 16.9548 9.4269 36.0223 13.1911 70.1081 1.8075 0.0510 6.7235 17.4975 36.3028 15.9693 2.8701 5.9879 2.0956 0.0536 8.7221 0.6991 106.9622 1.5493 0.7047 6.7101 7.7349 7.1686 56.0705 10.5975 14.7788 9.0557 242.1502 111.0678 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