Gaussian 09 GINC-KIMIK2035 CBGUSER 000036269 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 318.2182999999998 0 1 AuxInfo=1/0/N:25,24,23,22,18,20,7,16,13,11,12,17,10,6,9,8,21,19,15,14,5,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:46OOOON2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s8;s5s6;s9;s1s11;s2s13s14;s10;s5s9;s10;s3s16;s18;s4s19s20;s1;s2;s3;s4;s7;s7;s11;s12;s13;s16;s17;s18;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13237.inp" -scrdir="/scratch/" chk=000036269.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036269 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 16 16 16 16 14 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 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 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 0 2 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 16 16 17 18 18 19 20 20 22 22 22 23 23 23 24 24 24 25 25 25 14 22 15 23 19 24 21 25 12 17 7 8 12 10 26 27 9 11 13 17 16 18 14 28 29 15 30 15 19 31 32 20 33 21 21 34 35 36 37 38 39 40 41 42 43 44 45 46 1.3627 1.426 1.3625 1.4262 1.3621 1.4263 1.3624 1.4263 1.35 1.3521 1.4928 1.3997 1.3865 1.5151 1.1003 1.096 1.4103 1.4044 1.4047 1.3962 1.3831 1.3832 1.396 1.0814 1.086 1.3947 1.0858 1.393 1.3949 1.0867 1.0866 1.3947 1.083 1.3949 1.3949 1.0868 1.0951 1.0956 1.0955 1.0953 1.0952 1.0953 1.0934 1.0948 1.0946 1.0934 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 19 21 12 7 7 8 6 6 6 10 10 26 6 6 9 8 8 13 7 7 16 8 8 14 5 5 6 9 9 15 1 1 11 2 2 13 10 10 19 5 5 9 10 10 20 3 3 16 18 18 21 4 4 19 1 1 1 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 24 25 17 8 12 12 10 26 27 26 27 27 9 11 11 13 17 17 16 18 18 14 28 28 6 29 29 15 30 30 11 15 15 13 14 14 19 31 31 9 32 32 20 33 33 16 21 21 21 34 34 19 20 20 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.0146 117.0187 117.036 117.02 116.4047 122.9292 118.5922 118.4785 113.8828 109.1063 111.5382 106.7882 111.7708 103.0351 118.9412 121.9408 119.118 119.8166 117.48 122.7033 119.1396 119.1524 121.7079 120.5775 118.3778 121.0382 124.2245 114.1043 121.6672 120.3067 116.5478 123.1455 119.3832 120.4813 120.1355 119.4111 120.5432 120.0457 119.146 121.0447 119.8092 124.4711 114.2417 121.2872 119.1491 123.243 117.5924 119.4645 120.5448 119.9908 119.9975 119.6408 120.361 120.5242 119.4672 120.0086 107.0124 111.7194 111.744 106.6664 106.6822 112.5879 111.6541 107.068 111.6591 106.793 112.4688 106.7999 108.2594 110.4991 110.6049 108.6667 108.6573 110.0906 108.2513 110.5016 110.6254 108.6632 108.6404 110.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 14 14 14 23 23 15 15 15 24 24 19 19 19 25 25 21 21 21 17 17 12 12 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 26 26 27 27 6 6 11 11 6 6 9 9 8 8 17 17 8 8 13 13 7 7 18 18 7 7 16 16 8 8 28 28 9 9 30 30 1 1 11 11 10 10 31 31 10 10 33 33 3 3 16 16 18 18 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 14 14 22 22 22 15 15 23 23 23 19 19 24 24 24 21 21 25 25 25 12 12 17 17 7 7 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 15 35 36 37 13 14 38 39 40 16 21 41 42 43 19 20 44 45 46 6 29 9 32 10 26 27 10 26 27 9 11 9 11 5 29 5 29 16 18 16 18 16 18 13 17 13 17 14 28 14 28 15 30 15 30 5 32 5 32 19 31 19 31 20 33 20 33 1 15 1 15 2 14 2 14 2 13 2 13 3 21 3 21 21 34 21 34 4 20 4 20 4 19 4 19 -0.0135 179.9975 -179.8084 63.7861 -63.3706 0.0778 -179.9976 -63.4817 179.9624 63.3955 -90.0572 90.0021 -179.8615 61.246 -60.9186 90.001 -89.9501 -179.5737 61.5415 -60.6444 -0.0013 179.2774 -0.0049 -179.9913 -90.0395 150.7724 37.6103 89.9964 -29.1917 -142.3538 -179.9567 0.0152 0.0075 179.9794 179.9656 0.7392 -0.0002 -179.2266 134.9768 -44.9973 -104.5263 75.4997 7.4469 -172.5271 179.9614 -0.0129 -0.0114 -179.9856 -179.9686 0.9473 0.0033 -179.0808 0.0069 179.9988 179.9797 -0.0284 0.012 179.9976 -179.9614 0.0242 -179.9675 0.061 0.0058 -179.9656 179.9752 -1.4894 0.0018 178.5373 -179.9795 0.0095 -0.9201 179.0689 179.931 0.0059 -0.0604 -179.9855 0.0506 179.9748 -179.9383 -0.0141 -179.9583 -0.0173 0.0135 179.9545 0.0019 179.7228 -178.616 1.1049 0.0106 179.9615 -179.9298 0.0211 179.938 -0.0134 0.2192 -179.7322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 276 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 15539 LenP2D= 48115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.92D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00389 0.00638 0.00735 0.01269 0.01345 0.01349 0.01454 0.01609 0.01639 0.01761 0.02037 0.02050 0.02061 0.02090 0.02093 0.02104 0.02159 0.02161 0.02163 0.02173 0.02182 0.02186 0.02188 0.02194 0.02201 0.02206 0.02249 0.02251 0.02270 0.02309 0.02341 0.02546 0.03477 0.05139 0.06409 0.09922 0.10073 0.10181 0.10214 0.10438 0.10718 0.10725 0.10731 0.10758 0.13356 0.13573 0.15488 0.15888 0.15927 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16019 0.16037 0.16047 0.16115 0.16183 0.16226 0.20616 0.21753 0.22604 0.22824 0.23116 0.23270 0.23384 0.23612 0.24068 0.24525 0.24677 0.24971 0.24995 0.25000 0.25023 0.25053 0.25570 0.27642 0.28909 0.31290 0.33377 0.33719 0.33776 0.34021 0.34178 0.34194 0.34203 0.34224 0.34246 0.34272 0.34286 0.34302 0.34409 0.34422 0.34511 0.34619 0.35150 0.35198 0.35239 0.35303 0.35341 0.35597 0.35931 0.37808 0.39975 0.41538 0.41570 0.41897 0.42388 0.42648 0.43711 0.43804 0.44250 0.44821 0.45775 0.46035 0.46791 0.46989 0.47390 0.47954 0.48418 0.50046 0.51305 0.51748 0.52569 0.54003 0.56402 0.59536 RFO step: Lambda=-5.95765196D-08. 1 2 0.00073447 0.00000040 0.00000023 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.63257 2.77117 2.63463 2.76980 2.67730 2.79763 2.67583 2.80101 2.61261 2.54750 2.87705 2.72494 2.65169 2.89608 2.09441 2.09452 2.72795 2.70720 2.70845 2.70744 2.67579 2.67947 2.63934 2.06279 2.07297 2.63622 2.06850 2.74466 2.66687 2.07253 2.07543 2.66577 2.07020 2.69147 2.66733 2.06911 2.07756 2.09303 2.09264 2.09269 2.07745 2.09267 2.07993 2.09401 2.08772 2.07996 2.09090 2.08817 2.04480 2.04251 1.99879 1.99825 2.04217 2.13155 2.09385 2.05763 2.01390 1.88283 1.91660 1.89755 1.89743 1.84834 2.05898 2.15545 2.06875 2.09178 2.06430 2.12710 2.10011 2.11421 2.06876 2.11331 2.07524 2.09431 2.18045 2.00746 2.09527 2.10948 2.06566 2.10804 2.18064 2.00392 2.09861 2.19226 2.00653 2.08438 2.11565 2.11240 2.05513 2.16281 2.03158 2.08880 2.10500 2.08767 2.09050 2.06071 2.13146 2.09040 2.10613 2.11783 2.05920 2.13321 2.06971 2.07931 1.83125 1.94008 1.94005 1.92100 1.91764 1.91254 1.94100 1.83216 1.94067 1.91727 1.91376 1.91759 1.84182 1.92081 1.93919 1.91566 1.93121 1.91411 1.84007 1.92066 1.93784 1.91803 1.93029 1.91583 0.01624 -3.11919 3.12163 1.04575 -1.08969 0.00270 3.14100 -1.07363 3.13711 1.06446 -2.06224 1.11739 -3.08342 1.13405 -0.98948 1.13124 -2.05787 -3.10068 1.11506 -1.00964 -0.00621 3.13250 0.00235 -3.13834 -1.15269 3.00534 0.99865 2.00814 -0.11701 -2.12370 -3.11642 0.02129 0.00631 -3.13916 3.12494 -0.01364 0.00178 -3.13679 2.41052 -0.74650 -1.75545 1.37072 0.24908 -2.90794 3.13025 -0.00970 -0.00765 3.13557 -3.13506 0.03431 0.00263 -3.11119 0.00424 -3.13776 -3.13905 0.00213 0.00555 -3.13698 -3.13438 0.00628 3.11785 -0.02742 -0.00872 3.12920 -3.09677 0.04106 0.02967 -3.11568 -3.12935 0.00577 -0.01583 3.11929 -3.14085 0.00417 0.00117 -3.13700 -0.01202 3.12651 3.13542 -0.00924 -3.13551 -0.03103 0.00964 3.11412 -0.01073 3.12271 3.13463 -0.01511 -0.03674 -3.13056 -3.13966 0.04970 -3.12478 -0.02921 0.02469 3.12026 -0.00002 0.00001 -0.00001 0.00002 0.00006 0.00007 -0.00003 0.00006 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 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0.00002 0.00003 0.00024 0.00023 -0.00021 -0.00022 -0.00025 -0.00061 -0.00079 0.00028 0.00033 0.00029 -0.00001 0.00018 -0.00010 0.00024 0.00044 0.00031 0.00034 0.00045 0.00033 0.00036 -0.00003 0.00001 -0.00004 -0.00001 0.00006 -0.00014 0.00008 -0.00012 -0.00016 -0.00007 -0.00003 0.00005 -0.00008 0.00000 -0.00005 -0.00005 -0.00008 -0.00008 0.00002 -0.00001 0.00005 0.00002 0.00006 -0.00001 0.00006 -0.00001 0.00013 -0.00022 0.00013 -0.00022 0.00000 -0.00006 -0.00008 -0.00014 0.00011 -0.00007 0.00019 0.00001 -0.00006 0.00000 -0.00003 0.00003 -0.00008 -0.00001 -0.00001 0.00006 0.00010 0.00003 0.00004 -0.00002 -0.00007 -0.00007 -0.00001 -0.00001 -0.00016 -0.00010 0.00002 0.00008 -0.00007 0.00011 -0.00008 0.00010 0.00018 0.00001 0.00012 -0.00004 -0.00003 0.00009 -0.00002 0.00014 0.00026 0.00025 -0.00009 0.00022 0.00004 0.00002 0.00002 -0.00004 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00004 -0.00001 -0.00012 0.00000 -0.00002 0.00000 0.00005 -0.00001 -0.00003 0.00005 0.00000 0.00003 -0.00003 -0.00003 -0.00004 0.00003 -0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00004 -0.00009 0.00000 -0.00034 0.00011 0.00000 0.00014 -0.00012 -0.00002 0.00008 -0.00006 0.00002 0.00002 -0.00001 -0.00006 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00006 -0.00007 0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00004 0.00004 -0.00001 -0.00007 0.00009 -0.00008 0.00003 0.00005 -0.00003 0.00004 -0.00001 -0.00005 -0.00002 0.00008 -0.00002 -0.00003 0.00005 0.00000 0.00010 -0.00010 0.00001 -0.00010 0.00010 0.00001 -0.00006 0.00004 0.00021 -0.00013 -0.00008 -0.00005 -0.00007 -0.00005 0.00000 -0.00001 0.00018 -0.00007 -0.00005 -0.00008 0.00000 0.00018 0.00000 -0.00008 -0.00005 -0.00008 0.00004 0.00000 0.00016 -0.00013 -0.00012 -0.00003 0.00002 0.00009 0.00017 -0.00004 -0.00006 0.00008 0.00015 0.00001 0.00000 -0.00005 -0.00004 0.00002 0.00009 0.00110 0.00105 -0.00011 -0.00009 -0.00020 -0.00103 -0.00119 0.00067 0.00078 0.00067 -0.00005 0.00013 -0.00015 0.00014 0.00024 0.00021 0.00030 0.00028 0.00024 0.00034 -0.00010 -0.00014 -0.00013 -0.00018 0.00015 -0.00003 0.00019 0.00000 -0.00048 -0.00050 -0.00049 -0.00051 -0.00055 -0.00057 -0.00010 -0.00004 -0.00005 0.00001 0.00012 0.00004 0.00007 0.00000 0.00002 -0.00005 -0.00004 -0.00011 0.00019 -0.00011 0.00025 -0.00005 -0.00009 -0.00010 -0.00007 -0.00008 0.00016 0.00005 0.00014 0.00002 -0.00008 -0.00006 -0.00001 0.00001 -0.00006 -0.00001 0.00002 0.00007 0.00009 0.00005 0.00007 0.00003 -0.00011 -0.00006 -0.00010 -0.00005 -0.00009 -0.00007 0.00003 0.00004 0.00001 0.00017 -0.00004 0.00011 0.00010 -0.00004 0.00009 -0.00006 2.63254 2.77126 2.63461 2.76994 2.67756 2.79788 2.67575 2.80123 2.61265 2.54752 2.87708 2.72490 2.65173 2.89609 2.09445 2.09453 2.72795 2.70721 2.70848 2.70746 2.67579 2.67944 2.63937 2.06280 2.07297 2.63626 2.06850 2.74454 2.66687 2.07251 2.07543 2.66582 2.07019 2.69143 2.66738 2.06911 2.07759 2.09300 2.09261 2.09265 2.07748 2.09264 2.07994 2.09397 2.08771 2.07997 2.09088 2.08813 2.04471 2.04251 1.99846 1.99837 2.04216 2.13169 2.09373 2.05761 2.01398 1.88277 1.91661 1.89758 1.89742 1.84828 2.05900 2.15543 2.06875 2.09179 2.06431 2.12708 2.10017 2.11414 2.06878 2.11328 2.07523 2.09434 2.18046 2.00742 2.09531 2.10947 2.06559 2.10812 2.18056 2.00395 2.09866 2.19223 2.00657 2.08438 2.11559 2.11238 2.05521 2.16278 2.03155 2.08885 2.10501 2.08777 2.09040 2.06071 2.13136 2.09049 2.10614 2.11777 2.05925 2.13342 2.06957 2.07923 1.83119 1.94001 1.94000 1.92100 1.91763 1.91272 1.94093 1.83212 1.94059 1.91726 1.91394 1.91758 1.84174 1.92075 1.93911 1.91570 1.93122 1.91427 1.83994 1.92053 1.93780 1.91805 1.93038 1.91600 0.01621 -3.11925 3.12171 1.04590 -1.08968 0.00269 3.14095 -1.07367 3.13713 1.06455 -2.06114 1.11844 -3.08353 1.13397 -0.98968 1.13021 -2.05906 -3.10002 1.11584 -1.00897 -0.00626 3.13263 0.00220 -3.13820 -1.15245 3.00555 0.99895 2.00843 -0.11676 -2.12336 -3.11652 0.02115 0.00618 -3.13934 3.12509 -0.01367 0.00197 -3.13679 2.41004 -0.74700 -1.75594 1.37021 0.24853 -2.90851 3.13016 -0.00974 -0.00771 3.13558 -3.13494 0.03435 0.00271 -3.11119 0.00426 -3.13781 -3.13909 0.00202 0.00573 -3.13709 -3.13413 0.00624 3.11776 -0.02752 -0.00878 3.12913 -3.09660 0.04111 0.02981 -3.11565 -3.12943 0.00571 -0.01584 3.11930 -3.14090 0.00416 0.00119 -3.13693 -0.01193 3.12655 3.13549 -0.00922 -3.13562 -0.03110 0.00954 3.11407 -0.01082 3.12264 3.13466 -0.01507 -0.03673 -3.13039 -3.13970 0.04982 -3.12468 -0.02925 0.02478 3.12021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.003830 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.720928e-08 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 16 16 17 18 18 19 20 20 22 22 22 23 23 23 24 24 24 25 25 25 14 22 15 23 19 24 21 25 12 17 7 8 12 10 26 27 9 11 13 17 16 18 14 28 29 15 30 15 19 31 32 20 33 21 21 34 35 36 37 38 39 40 41 42 43 44 45 46 1.3931 1.4664 1.3942 1.4657 1.4168 1.4804 1.416 1.4822 1.3825 1.3481 1.5225 1.442 1.4032 1.5325 1.1083 1.1084 1.4436 1.4326 1.4333 1.4327 1.416 1.4179 1.3967 1.0916 1.097 1.395 1.0946 1.4524 1.4112 1.0967 1.0983 1.4107 1.0955 1.4243 1.4115 1.0949 1.0994 1.1076 1.1074 1.1074 1.0993 1.1074 1.1007 1.1081 1.1048 1.1007 1.1065 1.105 -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 = 0.0001|-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 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 14 15 19 21 12 7 7 8 6 6 6 10 10 26 6 6 9 8 8 13 7 7 16 8 8 14 5 5 6 9 9 15 1 1 11 2 2 13 10 10 19 5 5 9 10 10 20 3 3 16 18 18 21 4 4 19 1 1 1 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 24 25 17 8 12 12 10 26 27 26 27 27 9 11 11 13 17 17 16 18 18 14 28 28 6 29 29 15 30 30 11 15 15 13 14 14 19 31 31 9 32 32 20 33 33 16 21 21 21 34 34 19 20 20 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.1583 117.027 114.5225 114.4915 117.0075 122.1291 119.9688 117.8933 115.3879 107.8781 109.8129 108.7219 108.7148 105.9018 117.9707 123.4981 118.5308 119.8504 118.2755 121.8741 120.3275 121.1353 118.5314 121.0837 118.9023 119.9949 124.9307 115.019 120.0501 120.8645 118.3539 120.7817 124.9415 114.816 120.2415 125.6075 114.9658 119.4264 121.2177 121.0315 117.7505 123.9197 116.4009 119.6794 120.6079 119.6148 119.7769 118.0697 122.1237 119.7708 120.6722 121.3425 117.9837 122.2239 118.5856 119.1355 104.9226 111.1581 111.1569 110.0653 109.8727 109.5807 111.2109 104.9752 111.1919 109.8513 109.6504 109.8695 105.5285 110.0541 111.1072 109.7594 110.6504 109.6706 105.4285 110.0456 111.0299 109.8949 110.5973 109.7688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 14 14 14 23 23 15 15 15 24 24 19 19 19 25 25 21 21 21 17 17 12 12 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 26 26 27 27 6 6 11 11 6 6 9 9 8 8 17 17 8 8 13 13 7 7 18 18 7 7 16 16 8 8 28 28 9 9 30 30 1 1 11 11 10 10 31 31 10 10 33 33 3 3 16 16 18 18 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 14 14 22 22 22 15 15 23 23 23 19 19 24 24 24 21 21 25 25 25 12 12 17 17 7 7 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 15 35 36 37 13 14 38 39 40 16 21 41 42 43 19 20 44 45 46 6 29 9 32 10 26 27 10 26 27 9 11 9 11 5 29 5 29 16 18 16 18 16 18 13 17 13 17 14 28 14 28 15 30 15 30 5 32 5 32 19 31 19 31 20 33 20 33 1 15 1 15 2 14 2 14 2 13 2 13 3 21 3 21 21 34 21 34 4 20 4 20 4 19 4 0.9306 -178.7166 178.8561 59.9171 -62.4349 0.1546 179.9662 -61.5145 179.7431 60.9888 -118.1576 64.0219 -176.667 64.9765 -56.693 64.8154 -117.9072 -177.6561 63.8881 -57.848 -0.3557 179.479 0.1345 -179.8137 -66.0443 172.1934 57.2186 115.0582 -6.7041 -121.6789 -178.5577 1.2199 0.3617 -179.8607 179.0456 -0.7814 0.102 -179.7251 138.1126 -42.7711 -100.5799 78.5365 14.271 -166.6126 179.3504 -0.556 -0.4385 179.6551 -179.6255 1.9657 0.1509 -178.2579 0.2429 -179.7806 -179.8541 0.1223 0.3179 -179.7355 -179.5865 0.3601 178.6397 -1.5708 -0.4994 179.2901 -177.4316 2.3528 1.7002 -178.5153 -179.2987 0.3306 -0.9071 178.7222 -179.9572 0.239 0.0669 -179.7369 -0.6885 179.1356 179.6463 -0.5296 -179.6515 -1.778 0.5523 178.4258 -0.6147 178.9182 179.6012 -0.8659 -2.1048 -179.3678 -179.8892 2.8479 -179.037 -1.6738 1.4147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2182999999998 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6.914825 8.186230 4.706220 5.953083 8.203465 8.567225 6.465500 7.826274 3.494608 9.239369 5.054117 2.437215 4.399059 3.101929 4.797535 9.880309 0.000000 8.464472 10.452983 3.124700 1.482229 9.535768 7.580477 6.566505 8.007276 9.195370 5.084066 7.592458 8.434445 9.899803 8.416904 9.569186 4.410052 9.846082 4.701195 3.109928 3.498862 2.437662 7.543588 11.686009 3.510388 0.000000 6.468306 7.654109 5.476886 6.222477 3.952738 2.140633 1.108316 3.474308 4.608937 2.160420 4.115346 2.572111 5.911977 5.507172 6.292387 3.137458 4.733033 2.990033 4.379945 4.264227 4.835359 6.263995 8.636055 6.631870 6.809044 0.000000 5.101436 6.591951 4.901269 6.252805 4.484485 2.165718 1.108373 2.881332 4.226677 2.160370 2.993729 3.263697 5.270980 4.323692 5.324368 2.623986 4.821711 3.453286 4.030601 4.612613 4.855902 4.783724 7.724963 5.863471 6.956543 1.769183 0.000000 2.747358 4.560030 4.650083 5.716972 4.952269 2.767283 2.683647 2.180701 3.459080 2.686685 1.091580 4.154082 3.932625 2.160234 3.462611 2.893479 4.645576 3.520253 3.836293 4.340315 4.493940 2.539226 5.868463 5.002164 6.796540 3.785226 2.465528 0.000000 7.154432 7.547505 7.500951 7.661133 2.097028 2.171166 2.738120 3.442062 3.871690 3.815114 4.691868 1.096968 5.304276 5.898751 6.163677 5.119284 3.295947 3.977130 6.243668 5.336241 6.335742 7.403442 8.181767 8.516738 8.420915 2.308962 3.518457 4.895636 0.000000 4.565555 2.773675 9.452019 9.518673 4.068039 4.649227 6.033826 3.470622 2.177729 6.622710 3.935695 4.814427 1.094604 3.462126 2.169607 7.549253 2.721472 6.651759 8.395865 7.610282 8.446003 5.871701 2.572152 9.611427 10.853386 6.784525 6.264525 5.027034 5.881250 0.000000 5.325869 7.479652 2.603633 4.636022 6.544655 4.090397 2.781854 4.511211 5.953911 2.192921 3.980200 5.296596 6.753376 5.084517 6.411308 1.096736 6.780274 3.441560 2.153088 3.909196 3.432433 4.404321 8.815035 3.672155 5.128515 3.329798 2.394521 2.949662 5.473910 7.831335 0.000000 6.282033 5.142145 9.720125 9.614761 2.083309 3.896580 5.415684 3.468485 2.194793 6.268567 4.661898 3.313741 2.745983 4.930054 4.135041 7.495799 1.098271 6.183228 8.480826 7.349280 8.430747 7.302176 5.069627 10.219085 10.806999 5.796230 5.902020 5.610890 4.173552 2.503399 7.862068 0.000000 6.113355 7.024275 5.336228 4.603466 4.052699 2.797818 2.775440 3.481637 4.307387 2.178487 4.052547 3.172643 5.396555 5.168174 5.769209 3.430705 4.499922 1.095501 3.920292 2.173718 3.441070 6.101674 7.908280 6.114258 5.588855 3.055898 3.817604 3.963822 3.345681 6.179503 4.354026 5.419815 0.000000 6.947490 8.191556 4.635566 2.617544 6.502369 5.131755 4.757462 5.508324 6.361310 3.456494 5.560365 5.691673 7.137821 6.413579 7.174387 3.907595 6.771054 2.189901 3.427148 1.094925 2.154415 6.641912 9.165894 5.123467 3.679581 5.084160 5.592443 5.223568 5.820903 7.929066 5.003663 7.602931 2.524335 0.000000 2.046815 4.475931 5.619638 6.927317 8.226889 6.341267 6.251662 5.365990 6.115758 5.874646 3.937500 7.676997 5.713494 3.314839 4.443636 5.387371 7.533996 6.485570 5.587606 6.673716 6.277711 1.099399 5.894599 5.000970 8.007009 7.325384 5.818437 3.633144 8.502688 6.611825 5.219099 8.241292 7.097123 7.406791 0.000000 2.132996 4.612620 4.300743 5.335657 7.019115 4.983477 4.788446 4.198763 5.167430 4.192512 2.841840 6.336843 5.108561 2.753226 4.100254 3.786997 6.503811 4.701487 3.973122 4.871838 4.559630 1.107584 6.052400 3.921737 6.489508 5.857750 4.560890 2.322252 7.090228 6.118624 3.867531 7.329240 5.357864 5.628442 1.808581 0.000000 2.132824 4.626524 5.037555 6.723316 7.064605 5.013244 4.792674 4.232781 5.208477 4.691958 2.864468 6.373896 5.144605 2.770952 4.124543 4.258882 6.550597 5.596425 4.856456 6.080554 5.777130 1.107379 6.071311 4.903850 7.707298 5.822247 4.188777 2.349771 7.123173 6.156466 3.888976 7.379213 6.204108 6.973265 1.806286 1.809731 0.000000 4.615231 2.132877 10.234194 10.126225 6.314777 6.565001 7.780964 5.221687 4.234851 8.039202 5.141056 6.956058 2.868177 4.113585 2.763102 8.744761 4.988516 7.949924 9.327117 8.602586 9.286966 6.054387 1.107402 10.050439 11.559466 8.673494 7.956899 6.137096 8.037126 2.369672 9.059712 4.722957 7.615344 8.809720 6.458387 6.375295 6.650518 0.000000 4.479317 2.046851 10.645276 10.880858 7.646183 7.566732 8.628445 6.142589 5.376233 8.885521 5.724243 8.149487 3.947982 4.446988 3.314858 9.369012 6.325012 8.997701 9.934743 9.604391 10.076296 5.897920 1.099341 10.309687 12.289121 9.596254 8.591379 6.606808 9.246248 3.666055 9.521097 6.156462 8.834957 9.926274 6.040530 6.468353 6.478652 1.806020 0.000000 4.621601 2.132635 10.573323 10.923293 6.306220 6.552088 7.759760 5.212829 4.228134 8.295040 5.134582 6.943353 2.862690 4.111207 2.759073 8.954075 4.982951 8.491052 9.736829 9.328702 9.938766 6.068494 1.107394 10.488121 12.287954 8.622577 7.731012 6.138074 8.021517 2.365871 9.066727 4.721601 8.205570 9.710492 6.481181 6.638443 6.411358 1.810370 1.806215 0.000000 6.829187 9.333871 2.067753 3.907170 10.265255 7.891575 6.833510 7.879090 9.174206 5.634395 6.875480 9.156550 9.535253 7.350411 8.739545 4.329853 10.244226 6.068264 3.331617 5.409707 4.058711 5.481526 10.758501 1.100651 3.963679 7.439527 6.622002 5.888743 9.431718 10.588394 4.317156 11.235108 7.144582 6.118020 5.538057 4.729558 5.499984 10.986982 11.135593 11.359261 0.000000 5.048126 7.529928 2.131819 3.775516 8.887965 6.568463 5.737696 6.336983 7.560461 4.612681 5.229812 7.894092 7.809859 5.588120 6.961160 3.479151 8.715704 5.070454 2.757676 4.619113 3.522208 3.749513 8.952254 1.108100 4.451579 6.536783 5.534970 4.314770 8.332312 8.851039 3.550026 9.664020 6.077591 5.392764 3.896774 2.934902 3.912391 9.189672 9.336438 9.564056 1.806644 0.000000 6.381339 8.648350 2.142474 2.414136 9.449345 7.250082 6.381940 7.192546 8.381482 4.985856 6.297188 8.438929 8.734371 6.757620 8.028016 3.968363 9.396257 5.021976 2.710608 4.110056 2.828573 5.263328 9.993104 1.104771 2.957100 7.035374 6.445435 5.448895 8.758839 9.734566 4.397522 10.335600 6.030928 4.630945 5.452496 4.278921 5.559000 10.055127 10.412316 10.677452 1.813728 1.809023 0.000000 9.095429 11.064966 3.927339 2.067975 10.456762 8.551851 7.601654 8.894609 10.033081 6.097360 8.422955 9.406895 10.654767 9.141861 10.268331 5.421798 10.711430 5.627476 4.069343 4.331142 3.331304 8.168567 12.281334 3.972224 1.100669 7.879137 7.993869 7.654685 9.424823 11.583978 6.125504 11.637941 6.467091 4.321649 8.526695 7.100959 8.424445 12.123808 12.826034 12.949838 4.282527 4.932959 3.222700 0.000000 9.049102 10.920294 3.779858 2.132028 9.348506 7.531670 6.502913 8.130979 9.296079 5.091592 7.903827 8.232651 10.125979 8.845987 9.941642 4.620328 9.796461 4.603208 3.518501 3.476027 2.748999 8.210376 12.104750 4.444620 1.106458 6.576052 6.998690 7.150397 8.088593 11.052678 5.388611 10.754271 5.381148 3.549551 8.774426 7.164876 8.316116 11.927984 12.779560 12.651584 4.920304 5.347893 3.988652 1.806814 0.000000 8.370321 10.536095 2.435982 2.143263 9.752119 7.630294 6.474440 8.069251 9.349463 5.059188 7.558143 8.573449 10.056888 8.403745 9.654232 4.130310 10.066118 4.985908 2.846501 3.979011 2.718410 7.312315 11.838657 2.960105 1.105012 6.717346 6.699452 6.656765 8.552419 11.061202 4.643522 11.072925 5.973700 4.409297 7.737928 6.322816 7.353245 11.813507 12.424748 12.401835 3.214668 3.998414 2.709733 1.813360 1.808968 0.000000 0.3262869 0.1277649 0.1028937 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= 281 281 281 281 281 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 15594 LenP2D= 48208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.47D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 283 283 283 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1128.49598443099 -1128.59073696007 -0.094752529087 -1128.74495180325 -0.154214843174 -1128.18765773327 0.557294069980 -1128.75713151183 -0.569473778565 -1128.82063874670 -0.063507234870 -1128.82107086080 -0.000432114096 -1128.82123970497 -0.000168844168 -1128.82124300506 -0.000003300090 -1128.82102548130 0.000217523754 -1128.82102586731 -0.000000386003 -1128.82102609679 -0.000000229484 -1128.82102644173 -0.000000344940 -1128.82102648090 -0.000000039170 -1128.82102648266 -0.000000001760 -1128.82102648288 -0.000000000221 -1128.82102648298 -0.000000000098 -1128.82102648293 0.000000000050 -1128.82102648 18 1.125410584432e+03 -6.904695926379e+03 2.515021222420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.26722723e-02 -1.06383252e+00 -1.47162289e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 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 -0.023741866 -0.022162040 0.010968666 -0.000682971 -0.035182190 -0.004377063 0.032509271 -0.011948688 -0.021564892 0.006906609 -0.022279022 0.034339427 -0.019595321 0.007602955 0.013276781 0.014618038 0.012685837 -0.011957693 0.006170941 0.004504513 -0.012811582 0.004996876 -0.012448372 -0.003689474 -0.004211003 -0.000697679 0.002449301 -0.028982405 0.001764430 -0.019618196 -0.005172157 -0.002812937 0.003330078 0.008529562 0.006215732 -0.006522973 0.001954501 0.000598344 -0.001193989 0.040337131 0.000446739 -0.023720553 -0.028811443 0.032961520 0.021277443 0.003668909 -0.008191270 -0.000162198 -0.000014346 0.031080302 0.004680549 0.010932658 0.011001063 0.016904231 -0.013573661 0.003558490 -0.003744317 -0.001340440 0.009271940 0.002730942 -0.005419985 0.013917082 -0.001756826 0.006403152 -0.020014114 -0.006266242 -0.017484435 -0.007423260 0.009309297 -0.001722065 -0.012179888 0.008817038 0.014493475 0.002985643 -0.004817638 -0.000589915 0.007144648 -0.002486543 -0.000350070 -0.007459455 -0.001044999 0.002714308 -0.002964460 -0.001649396 0.006725231 0.002508855 -0.004733257 -0.004327654 -0.001777074 0.002282716 -0.000451213 -0.004223111 -0.004340085 -0.007433191 0.000608879 0.004301238 -0.007705110 0.003834400 -0.001225370 0.004170446 0.001190447 0.005279540 -0.004552480 -0.004679954 0.001951732 0.007734085 0.005660191 0.000817341 0.003721112 0.006390508 -0.005794540 0.002351404 0.008037447 0.004207175 -0.000258081 -0.006602060 -0.000725690 -0.001612687 0.008921343 -0.002375654 0.004343743 -0.002360906 -0.003105867 -0.010204003 -0.003172732 -0.000396311 -0.001247546 -0.000006584 0.008972733 0.001588260 -0.002636981 0.004963484 0.001538172 0.009863137 -0.002205029 0.003076162 -0.001531665 -0.008573336 0.040337131 0.011510742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.86035343459 -1128.86037164729 -0.000018212697 -1128.86037147230 0.000000174983 -1128.86037178566 -0.000000313354 -1128.86037181212 -0.000000026459 -1128.86037181679 -0.000000004676 -1128.86037181740 -0.000000000608 -1128.86037181744 -0.000000000039 -1128.86037181742 0.000000000019 -1128.86037182 9 1.123438342849e+03 -6.870971112965e+03 2.499501993527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.802270 -18.800487 -18.785550 -18.782787 -13.988243 -9.977305 -9.975745 -9.963701 -9.961374 -9.956359 -9.955658 -9.945886 -9.941863 -9.928026 -9.924479 -9.921423 -9.920714 -9.920325 -9.918208 -9.913689 -9.912100 -9.909920 -9.909120 -9.909061 -9.905269 -0.988181 -0.970629 -0.966331 -0.946262 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57.404376 57.407126 57.397300 57.400612 57.396514 57.398394 57.401046 57.396218 57.384961 57.382855 80.068414 105.842856 105.842681 105.840146 105.840001 1.123438342849D+03 PT7093.300S Fri May 5 04:09:19 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N 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 -0.205216 -0.212027 -0.276062 -0.270258 0.022706 0.434748 -0.786462 0.294454 0.438685 0.654368 -0.624275 -0.581377 -0.621261 0.211967 0.241415 -0.662284 -0.592736 -0.388575 0.230535 -0.356877 0.166439 -0.567243 -0.563467 -0.527872 -0.531833 0.241801 0.236292 0.267020 0.265980 0.262596 0.255835 0.261046 0.259875 0.251521 0.257245 0.226687 0.225602 0.226841 0.255783 0.226360 0.232498 0.202079 0.239080 0.230935 0.213754 0.233677 0.00000 -9.97731 -9.97575 -9.96370 -9.96137 -9.95636 -9.95566 -9.94589 -9.94186 -9.92803 -9.92448 -9.92142 -9.92071 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1.36016 1.38293 1.43025 1.47359 1.48956 1.51507 1.72174 1.75717 1.77740 1.80558 22.26958 22.34865 22.49876 22.50613 22.51121 22.51819 22.53078 22.54592 22.58790 22.59912 22.62002 22.63263 22.64186 22.67867 22.70500 22.71280 22.74465 22.74591 22.78557 22.80447 31.54002 41.54587 41.54821 41.56026 41.56358 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 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13234 0.85933 0.94856 0.90060 1.12063 1.03788 1.26825 0.28098 0.24176 0.43508 1.13234 0.85933 0.94831 0.90030 1.03745 1.15920 1.23038 0.20749 0.35410 0.40079 1.13234 0.85941 0.94080 0.91667 1.25106 0.96489 1.20863 0.44009 0.17711 0.41333 1.13234 0.85941 0.94073 0.91674 0.94806 1.30569 1.17064 0.16232 0.46388 0.39939 1.15979 0.83031 0.89036 0.74484 0.91324 1.15553 0.84546 -0.01272 0.26658 0.19910 1.17437 0.81384 0.75104 0.39976 0.86776 0.92146 0.79956 -0.09447 -0.16215 0.10127 1.17421 0.81410 0.71615 0.75357 0.86685 0.93626 0.89418 0.10972 0.28953 0.18051 1.17433 0.81370 0.74809 0.50624 0.88863 0.91400 0.80892 -0.13601 -0.11008 0.10576 1.17431 0.81374 0.74893 0.47302 0.88709 0.92271 0.81096 -0.23193 -0.10266 0.10377 1.17441 0.81398 0.75471 0.39354 0.83653 0.85330 0.88744 0.03706 -0.10491 -0.22199 1.17424 0.81388 0.73927 0.58549 0.91443 0.90773 0.83494 0.18114 0.12561 0.27366 1.17439 0.81405 0.75787 0.55862 0.85699 0.93450 0.80176 0.21311 0.20611 0.24517 1.17426 0.81395 0.73895 0.59143 0.91148 0.90217 0.83646 0.17975 0.17141 0.26051 1.17442 0.81385 0.77042 0.34104 0.91599 0.77665 0.84750 0.00211 0.01087 0.16254 1.17440 0.81389 0.77022 0.33951 0.84139 0.88162 0.82173 -0.01645 0.02887 0.14579 1.17434 0.81397 0.74503 0.58426 0.84768 0.87396 0.90892 0.22263 0.20677 0.24675 1.17438 0.81400 0.75996 0.56346 0.89907 0.89774 0.79364 0.22001 0.20817 0.22651 1.17436 0.81402 0.74852 0.57034 0.85799 0.87346 0.88877 0.15395 0.22349 0.07771 1.17442 0.81391 0.76407 0.35044 0.83752 0.79505 0.90589 0.07741 0.06553 -0.01178 1.17438 0.81402 0.75101 0.55948 0.85331 0.84724 0.91807 0.10865 0.12909 0.17648 1.17441 0.81393 0.76348 0.36318 0.81752 0.87370 0.84930 0.07568 0.04233 0.06047 1.17435 0.81429 0.74870 0.69298 0.76854 0.93537 0.93178 0.09494 0.20940 0.17021 1.17435 0.81430 0.74883 0.68980 0.75266 0.96415 0.91909 0.09118 0.21714 0.16578 1.17438 0.81431 0.74640 0.69661 0.96134 0.75601 0.90805 0.20787 0.09698 0.16812 1.17438 0.81432 0.74659 0.69614 0.70365 0.96893 0.95316 0.07278 0.20958 0.19007 0.50957 0.25718 0.51099 0.25902 0.51515 0.21590 0.51799 0.23214 0.51371 0.23654 0.51195 0.22886 0.51771 0.22868 0.51411 0.23774 0.51119 0.23927 0.51266 0.23898 0.51059 0.26076 0.51135 0.26567 0.51124 0.26502 0.51263 0.23771 0.51128 0.26531 0.51395 0.25408 0.51330 0.27597 0.50910 0.23309 0.51409 0.25616 0.51266 0.26326 0.50986 0.23805 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 O O O O N 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 -0.225407 -0.229693 -0.304327 -0.299200 0.007499 0.427578 -0.735081 0.286424 0.400055 0.575923 -0.550401 -0.562579 -0.580369 0.184603 0.199019 -0.624310 -0.556948 -0.382616 0.227544 -0.331734 0.165998 -0.540559 -0.537263 -0.530066 -0.529616 0.233255 0.229989 0.268948 0.249871 0.249756 0.259198 0.253605 0.248153 0.249540 0.248364 0.228643 0.222987 0.223731 0.249655 0.223409 0.231972 0.210727 0.257810 0.229743 0.224084 0.252083 0.00000 3.13320029e-01 -1.37109981e+00 1.45880665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7964 -3.4850 0.3708 3.5940 -121.2572 -153.5769 -146.5061 1.4768 -7.0231 3.8675 19.1895 -13.1301 -6.0594 1.4768 -7.0231 3.8675 -58.1677 -120.5635 5.1375 87.4109 -30.6460 97.4959 -24.0790 3.9231 3.6090 -10.1433 -7653.2198 -3627.5526 -1016.6547 367.8216 -88.3892 485.7242 266.6105 23.2072 219.3491 -2178.4216 -1728.7833 -732.6505 41.8927 -9.0659 192.6601 0 -1128.8603718 4.566E-9 2.256E-5 14.2669355,-9.761938,-4.5049975,1.0979872,-5.2215181,2.8753826 C01 [X(C20H21N1O4)] 0.31332 -1.3710998 0.1458807 @ -0.000007245 0.000018868 0.000007762 0.000019642 0.000013622 -0.000008700 0.000067891 0.000015824 -0.000050064 -0.000072107 0.000036589 0.000017782 -0.000003301 0.000014530 -0.000017226 0.000001112 -0.000057495 -0.000007704 -0.000004568 0.000006132 0.000026796 0.000008463 0.000019366 -0.000012057 -0.000001265 0.000009982 -0.000004509 0.000014223 -0.000013498 -0.000005740 0.000014674 -0.000007816 -0.000003099 0.000002825 0.000010874 -0.000031668 -0.000020391 0.000003658 -0.000002359 -0.000058064 -0.000005038 0.000029992 0.000045778 -0.000052962 -0.000018776 -0.000007590 -0.000010643 -0.000017892 -0.000013539 -0.000013007 0.000012928 -0.000037973 0.000013964 -0.000030149 -0.000041424 0.000045940 0.000038377 0.000009487 0.000009159 0.000015657 0.000053052 -0.000052123 0.000002746 0.000030221 0.000024327 -0.000009979 -0.000024484 0.000040415 0.000010154 -0.000039678 -0.000064661 0.000059547 0.000067434 0.000004896 -0.000037922 0.000004296 0.000004875 -0.000018320 0.000004267 -0.000007823 -0.000011549 0.000008716 -0.000008299 -0.000002083 0.000000936 -0.000001083 -0.000010010 0.000000712 0.000007550 -0.000005263 -0.000003184 -0.000003725 0.000007259 -0.000003213 0.000006800 -0.000018515 0.000006815 0.000001437 0.000004505 -0.000006289 0.000010854 -0.000001606 -0.000001400 -0.000011921 0.000013882 -0.000007881 -0.000004492 0.000015179 -0.000008416 -0.000009876 0.000010180 0.000004496 -0.000004170 -0.000001519 -0.000004623 -0.000004964 0.000005821 0.000004196 -0.000009916 -0.000005439 0.000004481 0.000002037 0.000005069 0.000004886 0.000005580 0.000007849 0.000006627 0.000005858 0.000009176 -0.000007543 0.000004822 0.000013391 -0.000006119 0.000005130 0.000009047 -0.000004932 0.000000424 0.000009050 318.2182999999998 AuxInfo=1/0/N:25,24,23,22,18,20,7,16,13,11,12,17,10,6,9,8,21,19,15,14,5,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:46OOOON2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s8;s5s6;s9;s1s11;s2s13s14;s10;s5s9;s10;s3s16;s18;s4s19s20;s1;s2;s3;s4;s7;s7;s11;s12;s13;s16;s17;s18;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000036269 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:25,24,23,22,18,20,7,16,13,11,12,17,10,6,9,8,21,19,15,14,5,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:46OOOON2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s8;s5s6;s9;s1s11;s2s13s14;s10;s5s9;s10;s3s16;s18;s4s19s20;s1;s2;s3;s4;s7;s7;s11;s12;s13;s16;s17;s18;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14064.inp" -scrdir="/scratch/" chk=000036269-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 000036269 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 16 16 16 16 14 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 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 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 0 2 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 (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| 0.000255 0.000050 0.107095 0.025403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.387522e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2119.1703756905 292 684 292 90 90 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 46 46 46 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 0 318.2182999999998 AuxInfo=1/0/N:25,24,23,22,18,20,7,16,13,11,12,17,10,6,9,8,21,19,15,14,5,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:46OOOON2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s8;s5s6;s9;s1s11;s2s13s14;s10;s5s9;s10;s3s16;s18;s4s19s20;s1;s2;s3;s4;s7;s7;s11;s12;s13;s16;s17;s18;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.625600 0.000000 6.338547 8.697538 0.000000 7.218379 9.085734 2.933009 0.000000 6.515316 6.202974 8.525123 8.519190 0.000000 5.004254 5.699024 6.159658 6.612969 2.470228 0.000000 5.368645 6.650262 4.980997 5.800079 3.840289 1.522470 0.000000 3.771044 4.257276 6.408805 6.865890 2.872888 1.441976 2.594673 0.000000 4.233108 3.773994 7.773614 7.977323 2.454705 2.473018 3.892534 1.443571 0.000000 5.297891 6.882279 3.736693 4.268074 4.841649 2.582116 1.532539 3.273616 4.607203 0.000000 2.473904 3.692501 5.666469 6.415204 4.304337 2.532157 3.043914 1.432587 2.472190 3.307823 0.000000 6.200669 6.460176 7.336311 7.518979 1.382533 1.403214 2.534021 2.437520 2.775730 3.621805 3.778260 0.000000 3.682327 2.480853 8.385852 8.589086 3.756352 3.789545 5.082976 2.489526 1.433250 5.627335 2.841259 4.208762 0.000000 1.393097 2.400542 6.471695 7.148448 5.133007 3.801697 4.440432 2.463548 2.844089 4.600393 1.396679 4.899239 2.458964 0.000000 2.397631 1.394186 7.840105 8.237746 4.914065 4.308609 5.313833 2.867954 2.460029 5.640586 2.470536 5.081157 1.395025 1.452410 0.000000 5.322678 7.338330 2.424967 3.763635 6.166370 3.781548 2.558341 4.243266 5.651127 1.415966 3.832033 4.938925 6.493264 4.973608 6.231630 0.000000 5.665793 4.984371 8.681450 8.692759 1.348079 2.798634 4.318650 2.469021 1.432718 5.197066 3.772106 2.328392 2.505104 4.276375 3.777540 6.423238 0.000000 5.788094 7.095256 4.240906 3.731390 4.837663 3.071040 2.570276 3.678587 4.758520 1.417915 3.889764 3.801839 5.754953 5.035486 5.884514 2.435853 5.199749 0.000000 5.840612 7.961113 1.416766 2.486832 7.242245 4.962550 3.864227 5.298589 6.634638 2.463320 4.756475 6.074125 7.355339 5.704675 6.978031 1.411245 7.446427 2.824942 0.000000 6.287208 7.755879 3.758389 2.431035 6.147088 4.443567 3.866982 4.864552 5.899962 2.457092 4.815252 5.186034 6.724202 5.775066 6.685559 2.812887 6.423125 1.410665 2.445076 0.000000 6.334698 8.186579 2.486309 1.415990 7.242915 5.242578 4.384628 5.579321 6.761635 2.852685 5.210663 6.183678 7.482013 6.100256 7.212989 2.452792 7.460611 2.452294 1.424264 1.411490 0.000000 1.466439 4.091164 5.158756 6.427000 7.169234 5.242795 5.180430 4.299287 5.139118 4.877968 2.866916 6.583787 4.897264 2.440516 3.744243 4.527848 6.537596 5.529756 4.908123 5.864589 5.604837 0.000000 4.090680 1.465713 10.083245 10.285513 6.550531 6.569033 7.704354 5.166380 4.310553 8.036908 4.907429 7.086205 2.877561 3.744723 2.439103 8.629611 5.226596 8.136588 9.274632 8.835105 9.399255 5.555419 0.000000 6.053076 8.478216 1.480441 3.110969 9.276102 6.949032 5.971850 6.914826 8.186231 4.706220 5.953083 8.203465 8.567225 6.465500 7.826274 3.494609 9.239369 5.054118 2.437216 4.399060 3.101930 4.797536 9.880309 0.000000 8.464473 10.452983 3.124700 1.482230 9.535768 7.580477 6.566506 8.007276 9.195370 5.084066 7.592458 8.434445 9.899802 8.416904 9.569185 4.410052 9.846082 4.701196 3.109928 3.498863 2.437662 7.543589 11.686009 3.510388 0.000000 6.468306 7.654109 5.476886 6.222477 3.952738 2.140632 1.108316 3.474308 4.608937 2.160420 4.115346 2.572111 5.911976 5.507172 6.292387 3.137458 4.733033 2.990033 4.379945 4.264226 4.835359 6.263995 8.636055 6.631870 6.809044 0.000000 5.101437 6.591952 4.901269 6.252805 4.484485 2.165718 1.108372 2.881333 4.226678 2.160370 2.993730 3.263696 5.270981 4.323692 5.324368 2.623986 4.821711 3.453287 4.030601 4.612613 4.855902 4.783725 7.724964 5.863471 6.956543 1.769183 0.000000 2.747358 4.560030 4.650084 5.716973 4.952269 2.767283 2.683647 2.180702 3.459081 2.686685 1.091580 4.154082 3.932625 2.160234 3.462610 2.893480 4.645577 3.520254 3.836293 4.340315 4.493940 2.539226 5.868463 5.002164 6.796540 3.785226 2.465528 0.000000 7.154433 7.547506 7.500951 7.661132 2.097028 2.171167 2.738121 3.442062 3.871691 3.815114 4.691868 1.096969 5.304276 5.898751 6.163677 5.119284 3.295947 3.977131 6.243668 5.336240 6.335742 7.403443 8.181767 8.516738 8.420915 2.308962 3.518457 4.895636 0.000000 4.565555 2.773675 9.452019 9.518672 4.068039 4.649227 6.033825 3.470622 2.177728 6.622710 3.935695 4.814427 1.094604 3.462126 2.169607 7.549252 2.721472 6.651759 8.395864 7.610281 8.446003 5.871701 2.572152 9.611427 10.853386 6.784525 6.264525 5.027033 5.881250 0.000000 5.325870 7.479653 2.603633 4.636022 6.544655 4.090397 2.781855 4.511212 5.953912 2.192921 3.980200 5.296596 6.753376 5.084517 6.411308 1.096736 6.780274 3.441561 2.153088 3.909195 3.432433 4.404321 8.815035 3.672155 5.128515 3.329799 2.394521 2.949663 5.473910 7.831335 0.000000 6.282033 5.142145 9.720126 9.614761 2.083309 3.896581 5.415684 3.468485 2.194793 6.268567 4.661899 3.313741 2.745983 4.930054 4.135040 7.495799 1.098271 6.183228 8.480826 7.349279 8.430747 7.302177 5.069627 10.219086 10.806999 5.796230 5.902021 5.610890 4.173553 2.503400 7.862069 0.000000 6.113355 7.024275 5.336228 4.603465 4.052699 2.797819 2.775440 3.481637 4.307388 2.178487 4.052547 3.172643 5.396554 5.168174 5.769208 3.430705 4.499922 1.095500 3.920292 2.173717 3.441069 6.101674 7.908280 6.114257 5.588855 3.055898 3.817604 3.963822 3.345682 6.179503 4.354026 5.419815 0.000000 6.947490 8.191556 4.635565 2.617544 6.502369 5.131755 4.757462 5.508324 6.361309 3.456493 5.560363 5.691672 7.137820 6.413579 7.174386 3.907594 6.771053 2.189900 3.427148 1.094925 2.154414 6.641912 9.165894 5.123467 3.679581 5.084159 5.592442 5.223568 5.820903 7.929065 5.003662 7.602931 2.524335 0.000000 2.046815 4.475932 5.619639 6.927317 8.226889 6.341267 6.251663 5.365990 6.115758 5.874646 3.937501 7.676997 5.713494 3.314839 4.443636 5.387372 7.533996 6.485570 5.587607 6.673716 6.277712 1.099399 5.894599 5.000970 8.007010 7.325384 5.818438 3.633144 8.502689 6.611825 5.219100 8.241293 7.097123 7.406791 0.000000 2.132997 4.612620 4.300743 5.335657 7.019114 4.983476 4.788446 4.198763 5.167429 4.192511 2.841839 6.336842 5.108561 2.753226 4.100254 3.786997 6.503810 4.701487 3.973122 4.871838 4.559630 1.107584 6.052400 3.921738 6.489507 5.857750 4.560890 2.322252 7.090228 6.118623 3.867530 7.329240 5.357863 5.628442 1.808582 0.000000 2.132825 4.626525 5.037555 6.723316 7.064605 5.013244 4.792674 4.232782 5.208477 4.691958 2.864469 6.373896 5.144605 2.770953 4.124544 4.258882 6.550598 5.596425 4.856456 6.080554 5.777130 1.107379 6.071311 4.903850 7.707298 5.822247 4.188777 2.349771 7.123174 6.156466 3.888976 7.379214 6.204108 6.973265 1.806286 1.809731 0.000000 4.615231 2.132877 10.234194 10.126225 6.314777 6.565001 7.780964 5.221687 4.234850 8.039202 5.141056 6.956057 2.868177 4.113586 2.763102 8.744762 4.988516 7.949924 9.327117 8.602586 9.286967 6.054387 1.107402 10.050439 11.559466 8.673494 7.956900 6.137096 8.037126 2.369672 9.059712 4.722957 7.615344 8.809719 6.458387 6.375295 6.650518 0.000000 4.479316 2.046850 10.645276 10.880858 7.646183 7.566732 8.628444 6.142589 5.376233 8.885521 5.724243 8.149486 3.947982 4.446988 3.314859 9.369012 6.325012 8.997701 9.934743 9.604391 10.076296 5.897920 1.099341 10.309687 12.289121 9.596254 8.591380 6.606808 9.246248 3.666055 9.521097 6.156462 8.834957 9.926274 6.040530 6.468353 6.478652 1.806021 0.000000 4.621600 2.132634 10.573323 10.923292 6.306219 6.552088 7.759759 5.212829 4.228134 8.295039 5.134582 6.943352 2.862690 4.111206 2.759073 8.954075 4.982951 8.491052 9.736829 9.328702 9.938766 6.068494 1.107393 10.488120 12.287953 8.622577 7.731012 6.138073 8.021518 2.365871 9.066726 4.721602 8.205570 9.710491 6.481180 6.638442 6.411357 1.810370 1.806215 0.000000 6.829187 9.333871 2.067753 3.907170 10.265255 7.891575 6.833510 7.879090 9.174206 5.634395 6.875480 9.156549 9.535253 7.350411 8.739545 4.329852 10.244226 6.068264 3.331617 5.409707 4.058711 5.481526 10.758501 1.100650 3.963678 7.439527 6.622002 5.888743 9.431718 10.588394 4.317156 11.235108 7.144581 6.118019 5.538057 4.729558 5.499984 10.986982 11.135593 11.359260 0.000000 5.048126 7.529928 2.131819 3.775516 8.887964 6.568462 5.737696 6.336983 7.560460 4.612680 5.229811 7.894091 7.809859 5.588119 6.961159 3.479151 8.715703 5.070454 2.757676 4.619113 3.522208 3.749513 8.952253 1.108101 4.451579 6.536783 5.534970 4.314769 8.332311 8.851038 3.550026 9.664020 6.077590 5.392763 3.896774 2.934901 3.912391 9.189672 9.336437 9.564055 1.806645 0.000000 6.381339 8.648351 2.142474 2.414136 9.449345 7.250081 6.381940 7.192546 8.381482 4.985856 6.297187 8.438928 8.734370 6.757620 8.028016 3.968363 9.396257 5.021976 2.710608 4.110056 2.828573 5.263328 9.993104 1.104771 2.957100 7.035373 6.445435 5.448895 8.758839 9.734566 4.397521 10.335600 6.030928 4.630945 5.452497 4.278921 5.558999 10.055127 10.412315 10.677451 1.813727 1.809023 0.000000 9.095430 11.064967 3.927339 2.067975 10.456762 8.551851 7.601654 8.894610 10.033081 6.097360 8.422955 9.406895 10.654767 9.141861 10.268331 5.421799 10.711430 5.627476 4.069344 4.331142 3.331304 8.168568 12.281335 3.972225 1.100670 7.879138 7.993870 7.654686 9.424823 11.583978 6.125504 11.637941 6.467091 4.321649 8.526696 7.100959 8.424446 12.123809 12.826034 12.949838 4.282527 4.932959 3.222700 0.000000 9.049102 10.920295 3.779858 2.132028 9.348506 7.531670 6.502913 8.130979 9.296079 5.091593 7.903827 8.232652 10.125978 8.845987 9.941642 4.620328 9.796461 4.603208 3.518501 3.476027 2.748998 8.210376 12.104750 4.444620 1.106458 6.576052 6.998690 7.150397 8.088593 11.052678 5.388610 10.754271 5.381148 3.549551 8.774427 7.164876 8.316116 11.927985 12.779560 12.651584 4.920304 5.347893 3.988652 1.806814 0.000000 8.370321 10.536096 2.435982 2.143264 9.752118 7.630293 6.474440 8.069251 9.349464 5.059188 7.558142 8.573449 10.056888 8.403745 9.654232 4.130310 10.066118 4.985908 2.846501 3.979011 2.718410 7.312315 11.838657 2.960105 1.105011 6.717346 6.699452 6.656765 8.552419 11.061202 4.643521 11.072925 5.973700 4.409297 7.737929 6.322816 7.353246 11.813508 12.424748 12.401834 3.214668 3.998414 2.709734 1.813360 1.808967 0.000000 C20H21NO4 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 0 318.2182999999998 AuxInfo=1/0/N:25,24,23,22,18,20,7,16,13,11,12,17,10,6,9,8,21,19,15,14,5,4,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:46OOOON2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s8;s5s6;s9;s1s11;s2s13s14;s10;s5s9;s10;s3s16;s18;s4s19s20;s1;s2;s3;s4;s7;s7;s11;s12;s13;s16;s17;s18;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3262869 0.1277649 0.1028937 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= 18528 NPrTT= 94983 LenC2= 15594 LenP2D= 48208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.47D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 283 283 283 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1128.57053759225 -1128.64535905070 -0.074821458448 -1128.77777149578 -0.132412445083 -1128.32975848884 0.448013006941 -1128.81509179624 -0.485333307395 -1128.85960676379 -0.044514967555 -1128.86021915552 -0.000612391731 -1128.86028929538 -0.000070139857 -1128.86029498425 -0.000005688870 -1128.86035844152 -0.000063457270 -1128.86035843897 0.000000002552 -1128.86035904895 -0.000000609981 -1128.86035925478 -0.000000205828 -1128.86035929187 -0.000000037096 -1128.86035929495 -0.000000003079 -1128.86035929503 -0.000000000077 -1128.86035929509 -0.000000000056 -1128.86035929514 -0.000000000050 -1128.86035930 18 1.123438345373e+03 -6.870971076171e+03 2.499501995812e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590434. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 7.97D+02 1.33D+01. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.56D+02 2.64D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 2.45D+00 1.29D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.78D-03 3.15D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 97 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 2.33D-07 3.15D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 13 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 2.08D-11 3.02D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 3.65D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 665 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.429 -16.870 281.708 -17.351 4.738 168.791 464.801 -44.978 619.745 -53.675 15.633 333.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5741.900S Fri May 5 04:37:08 2017 -18.80228 -18.80049 -18.78555 -18.78277 -13.98825 -9.97731 -9.97575 -9.96369 -9.96136 -9.95636 -9.95566 -9.94588 -9.94186 -9.92803 -9.92449 -9.92144 -9.92070 -9.92033 -9.91822 -9.91370 -9.91210 -9.90993 -9.90911 -9.90905 -9.90526 -0.98818 -0.97063 -0.96633 -0.94626 -0.85486 -0.78641 -0.78099 -0.73793 -0.70756 -0.69629 -0.68599 -0.67580 -0.65225 -0.64597 -0.64103 -0.62727 -0.60455 -0.56517 -0.56239 -0.55585 -0.54498 -0.51842 -0.49055 -0.48417 -0.47226 -0.46646 -0.44718 -0.44503 -0.43654 -0.42478 -0.42046 -0.41510 -0.41424 -0.41225 -0.40983 -0.40338 -0.40028 -0.39033 -0.38811 -0.38326 -0.38194 -0.36921 -0.36572 -0.36322 -0.35187 -0.34480 -0.34379 -0.33583 -0.32362 -0.31787 -0.31264 -0.30096 -0.29601 -0.28942 -0.28541 -0.28214 -0.27567 -0.25470 -0.24578 -0.23113 -0.21244 -0.20097 -0.19763 -0.19305 -0.19294 -0.07216 -0.04730 -0.04007 -0.03770 -0.01024 0.02004 0.02826 0.04542 0.04917 0.05290 0.06933 0.07798 0.08468 0.09616 0.10093 0.11079 0.11150 0.11897 0.12191 0.12897 0.13041 0.14063 0.14210 0.14610 0.15167 0.15208 0.15758 0.16048 0.16383 0.16501 0.16799 0.16968 0.17310 0.17386 0.17807 0.18219 0.18825 0.18959 0.19963 0.20276 0.21653 0.22123 0.22225 0.22918 0.23173 0.24195 0.24376 0.24740 0.25436 0.25617 0.26201 0.26800 0.27148 0.27765 0.28166 0.28828 0.29276 0.29547 0.30066 0.30405 0.31071 0.31344 0.31680 0.31790 0.32612 0.33230 0.34816 0.34969 0.35338 0.35926 0.36269 0.36663 0.37095 0.37922 0.38607 0.38816 0.39822 0.40184 0.40274 0.41012 0.41321 0.42178 0.42289 0.42789 0.43748 0.44215 0.44885 0.45381 0.46041 0.46078 0.46166 0.47383 0.49414 0.51128 0.51184 0.52537 0.53249 0.54084 0.55661 0.56350 0.57134 0.58286 0.58553 0.59741 0.60456 0.61681 0.63185 0.63505 0.64132 0.64713 0.66923 0.67110 0.67445 0.70027 0.71999 0.73844 0.75153 0.76661 0.77285 0.79120 0.80068 0.81946 0.82836 0.83674 0.84585 0.85520 0.86142 0.86373 0.87907 0.89176 0.90458 0.91249 0.92220 0.92579 0.93695 0.95426 0.96354 0.97447 0.99154 1.00267 1.00931 1.02352 1.03162 1.04116 1.04436 1.04925 1.05673 1.07056 1.07954 1.09261 1.10074 1.12359 1.12732 1.13434 1.13725 1.14645 1.15781 1.16964 1.18095 1.18926 1.19778 1.20939 1.22620 1.23940 1.25100 1.31609 1.33469 1.36016 1.38293 1.43024 1.47359 1.48954 1.51503 1.72174 1.75718 1.77737 1.80558 22.26958 22.34865 22.49875 22.50613 22.51121 22.51818 22.53078 22.54593 22.58791 22.59911 22.62001 22.63263 22.64187 22.67867 22.70500 22.71281 22.74464 22.74591 22.78558 22.80446 31.54002 41.54587 41.54821 41.56025 41.56359 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 O O O O N 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 -0.225380 -0.229680 -0.304328 -0.299292 0.007538 0.427617 -0.735139 0.286169 0.400135 0.576084 -0.550363 -0.562610 -0.580413 0.184735 0.198992 -0.624281 -0.556963 -0.382677 0.227383 -0.331917 0.166320 -0.540558 -0.537272 -0.530077 -0.529566 0.233258 0.229991 0.268959 0.249854 0.249746 0.259191 0.253595 0.248179 0.249582 0.248354 0.228656 0.222993 0.223731 0.249658 0.223406 0.231971 0.210742 0.257817 0.229732 0.224051 0.252073 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 O O O O N C C C C C C C C C C C C C C C C C C C C -0.225380 -0.229680 -0.304328 -0.299292 0.007538 0.427617 -0.271890 0.286169 0.400135 0.576084 -0.281405 -0.312756 -0.330666 0.184735 0.198992 -0.365090 -0.303368 -0.134498 0.227383 -0.082335 0.166320 0.159446 0.159523 0.170453 0.176291 0.00000 4.67151458e-01 -1.33148808e+00 -8.92073519e-02 2.92429481e+02 -1.68700211e+01 2.81707924e+02 -1.73510848e+01 4.73837348e+00 1.68791373e+02 -9.9552 -6.0574 -3.2467 0.0005 0.0006 0.0007 17.2594 23.7176 28.7111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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