Gaussian 09 GINC-KIMIK2063 CBGUSER 000216272 EM64L-G09RevD.01 22-Nov-2017 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 266.18679999999983 0 1 AuxInfo=1/0/N:13,21,20,16,18,14,11,7,8,15,9,10,12,19,17,6,5,4,1,3,2/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:42O1OONCCCCCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s6;s5;s5;s1s9;s4;s11s12;s10;s10;s2s15;s16;s3s17s18;s2;s3;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18541.inp" -scrdir="/scratch/" chk=000216272.chk nprocshared=4 mem=3GB #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 000216272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 15 15 16 16 17 18 18 20 20 20 21 21 21 12 17 20 19 21 6 8 13 6 7 10 11 9 22 8 23 24 25 26 12 27 28 15 16 14 29 14 30 31 32 33 17 34 18 35 19 19 36 37 38 39 40 41 42 1.2109 1.3871 1.455 1.3902 1.4554 1.5076 1.4986 1.4906 1.5766 1.5538 1.5203 1.5153 1.5342 1.1212 1.5376 1.1013 1.1068 1.1045 1.1136 1.5123 1.114 1.1083 1.4003 1.4063 1.3335 1.0935 1.4865 1.1024 1.1029 1.0994 1.0911 1.3997 1.0928 1.3953 1.0909 1.412 1.3998 1.0901 1.0933 1.0952 1.0964 1.0952 1.0956 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 19 6 6 8 6 6 6 7 7 10 4 4 4 5 5 9 5 5 5 8 8 23 4 4 4 7 7 25 6 6 6 12 12 27 5 5 15 5 5 14 1 1 9 4 4 4 30 30 31 11 11 12 10 10 17 10 10 18 2 2 15 16 16 19 3 3 17 2 2 2 37 37 38 3 3 3 40 40 41 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 13 13 7 10 11 10 11 11 5 9 22 9 22 22 8 23 24 23 24 24 7 25 26 25 26 26 12 27 28 27 28 28 15 16 16 14 29 29 9 14 14 30 31 32 31 32 32 12 33 33 17 34 34 18 35 35 15 19 19 19 36 36 17 18 18 37 38 39 38 39 39 40 41 42 41 42 42 114.5703 113.5467 107.5356 111.872 112.2852 103.4083 108.8192 114.2024 114.8991 106.7416 108.8534 107.6942 108.2038 111.087 114.323 108.0763 107.494 104.2161 112.5174 111.3221 112.2125 110.8471 105.861 107.4632 112.8728 106.289 112.3028 110.8756 106.9032 113.7386 109.2535 110.2055 108.7602 108.7562 105.8151 121.4679 119.1589 119.3368 124.4749 114.0804 121.4355 122.3104 122.1155 115.4822 108.9713 108.623 115.1876 106.6405 108.6177 108.4691 122.4086 122.8215 114.7683 120.1095 121.2179 118.6725 120.9319 119.9374 119.1285 116.0044 123.6851 120.1434 119.6786 121.1625 119.1589 122.901 117.1864 119.7612 108.8821 102.1504 111.1074 111.4113 111.2264 111.6989 102.1786 110.6246 109.2857 111.7368 111.3011 111.3421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 20 20 17 17 17 21 21 19 19 19 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 4 4 4 5 5 5 22 22 22 5 5 5 23 23 23 24 24 24 6 6 27 27 28 28 5 5 16 16 5 5 15 15 5 5 29 29 1 1 9 9 10 10 34 34 10 10 35 35 2 2 15 15 16 16 36 36 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 20 20 20 19 19 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 15 19 37 38 39 17 18 40 41 42 5 9 22 5 9 22 7 25 26 7 25 26 30 31 32 30 31 32 4 9 22 4 9 22 4 9 22 8 23 24 8 23 24 8 23 24 15 16 15 16 15 16 14 29 14 29 14 29 12 27 28 12 27 28 12 27 28 4 25 26 4 25 26 4 25 26 1 14 1 14 1 14 17 34 17 34 18 35 18 35 12 33 12 33 11 33 11 33 2 19 2 19 19 36 19 36 3 18 3 18 3 17 3 17 124.5782 -60.127 -70.7697 171.3061 52.0633 -68.6793 115.8099 174.7464 55.6656 -67.2684 -1.3334 -125.3909 116.8364 -125.0709 110.8716 -6.9011 -17.9988 -142.3666 100.759 105.4866 -18.8812 -135.7556 -59.9903 -175.8004 62.3355 178.9859 63.1758 -58.6882 19.5731 139.8415 -100.5187 142.1552 -97.5764 22.0634 -96.0096 24.2589 143.8986 -29.7416 -151.5579 89.7948 -148.1828 90.0009 -28.6464 91.043 -30.7733 -149.4206 -96.411 81.377 18.9475 -163.2646 138.5564 -43.6556 -0.8161 178.0869 -114.4376 64.4654 121.0003 -60.0967 75.6846 -46.0344 -161.8936 -44.2994 -166.0184 78.1224 -164.2652 74.0158 -41.8434 30.2331 154.9454 -85.5311 152.2507 -83.037 36.4864 -89.6245 35.0878 154.6113 -141.9018 41.5181 -19.9093 163.5107 94.8814 -81.6986 179.0454 -1.0679 1.2613 -178.8521 -179.7786 0.7693 -1.9428 178.6051 -2.4381 177.0803 178.7357 -1.7458 164.9517 -14.6026 -18.4609 161.9847 176.013 0.5401 -3.8766 -179.3495 0.7909 -179.2174 -179.7526 0.2391 7.793 -176.8073 -177.0977 -1.6979 176.6886 1.0302 -3.3032 -178.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72135 LenC2= 12585 LenP2D= 40491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.36D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00447 0.00499 0.00543 0.00685 0.00915 0.00946 0.01191 0.01227 0.01400 0.01678 0.01801 0.01929 0.01988 0.02013 0.02073 0.02094 0.02106 0.02123 0.02211 0.02368 0.02690 0.03102 0.03513 0.03666 0.03850 0.04347 0.04774 0.04994 0.05419 0.05703 0.05907 0.06121 0.06613 0.06873 0.07162 0.07327 0.07680 0.08184 0.08701 0.09213 0.09847 0.10053 0.10073 0.10140 0.10542 0.10610 0.10661 0.14497 0.15030 0.15598 0.15859 0.15964 0.15991 0.15998 0.16000 0.16009 0.16010 0.16027 0.16045 0.16126 0.16160 0.16274 0.16795 0.18814 0.20268 0.22028 0.22426 0.23194 0.23825 0.24641 0.24753 0.24896 0.24997 0.25241 0.26190 0.27331 0.27663 0.29502 0.29993 0.30769 0.30870 0.31424 0.31593 0.32131 0.32225 0.32408 0.32482 0.32797 0.32988 0.33124 0.33215 0.33395 0.33437 0.33682 0.33858 0.34194 0.34213 0.34222 0.34278 0.34316 0.34427 0.34435 0.34538 0.34689 0.34799 0.34874 0.36637 0.37672 0.38850 0.42150 0.42529 0.44918 0.45668 0.45995 0.46576 0.47332 0.48674 0.55788 0.88932 RFO step: Lambda=-8.82974727D-08. 1 2 0.00119803 0.00000071 0.00000063 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.39441 2.67506 2.80140 2.67291 2.80156 2.80728 2.80111 2.78048 2.98425 3.00033 2.91356 2.87683 2.90578 2.12024 2.92299 2.08549 2.08276 2.12059 2.08715 2.88547 2.08536 2.09710 2.68172 2.67915 2.57685 2.07948 2.79795 2.08423 2.08671 2.11705 2.07235 2.66117 2.07055 2.66966 2.06964 2.69519 2.66256 2.06885 2.09107 2.07974 2.08774 2.07970 2.08801 2.09085 2.00053 2.00046 1.82533 2.02132 1.99063 1.79525 1.93395 1.94219 1.97688 1.86951 1.94074 1.80393 1.97998 1.92656 1.98298 1.88083 1.88683 1.83776 1.91336 1.95177 1.91938 1.96282 1.87879 1.80958 1.94441 1.93001 1.92692 1.97242 1.88125 1.97472 1.95636 1.88838 1.90076 1.87585 1.86265 2.09782 2.12387 2.06011 2.19107 2.00753 2.08344 2.13173 2.12812 2.02172 1.92926 1.90662 1.97257 1.87437 1.89239 1.88562 2.12728 2.12237 2.03351 2.11962 2.11839 2.04509 2.11027 2.09035 2.08248 2.05898 2.13107 2.09240 2.10588 2.11604 2.06122 2.13577 2.07008 2.07650 1.91950 1.83961 1.93814 1.91844 1.91594 1.93105 1.83938 1.93820 1.91955 1.93093 1.91847 1.91615 2.06835 -1.11429 -1.12051 3.09559 1.00374 -1.11701 2.06889 3.10315 1.01156 -1.11303 -0.77348 -2.92877 1.23380 -2.97993 1.14796 -0.97266 0.75979 -1.31262 2.87881 2.98522 0.91280 -1.17895 -1.11318 3.11119 1.01142 3.04977 0.99094 -1.10882 0.46969 2.62300 -1.57010 2.58757 -1.54230 0.54779 -1.52670 0.62661 2.71670 -0.02158 -2.08563 2.11519 -2.10996 2.10918 0.02680 2.02699 -0.03707 -2.11944 -1.25102 1.83285 0.75607 -2.44325 2.86243 -0.33689 -0.14373 2.94605 -2.09338 0.99640 2.02133 -1.17207 1.15918 -0.99850 -3.04762 -0.89463 -3.05231 1.18176 -2.98131 1.14420 -0.90492 -0.43537 1.64906 -2.52569 1.62463 -2.57412 -0.46569 -2.56499 -0.48056 1.62787 -2.54219 0.65936 -0.35425 2.84730 1.65738 -1.42426 3.10928 -0.01838 0.02333 -3.10433 -3.12872 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0.00099 0.00092 0.00150 0.00144 -0.00020 -0.00011 0.00005 0.00013 0.00027 0.00020 0.00001 -0.00005 0.00023 0.00000 0.00037 0.00014 -0.00118 -0.00096 -0.00110 -0.00088 0.00002 -0.00011 -0.00006 -0.00020 -0.00001 -0.00014 0.00006 -0.00008 0.00025 -0.00002 0.00039 0.00012 -0.00032 -0.00006 -0.00019 0.00007 2.39437 2.67507 2.80139 2.67290 2.80156 2.80703 2.80097 2.78040 2.98439 3.00033 2.91363 2.87675 2.90598 2.12027 2.92305 2.08546 2.08275 2.12060 2.08708 2.88542 2.08533 2.09706 2.68173 2.67914 2.57684 2.07950 2.79800 2.08424 2.08668 2.11705 2.07235 2.66121 2.07054 2.66964 2.06963 2.69514 2.66257 2.06885 2.09106 2.07975 2.08773 2.07969 2.08799 2.09085 2.00047 2.00050 1.82546 2.02131 1.99073 1.79523 1.93379 1.94223 1.97694 1.86941 1.94090 1.80426 1.98005 1.92648 1.98287 1.88079 1.88666 1.83774 1.91315 1.95178 1.91948 1.96273 1.87900 1.80977 1.94411 1.93010 1.92648 1.97257 1.88154 1.97457 1.95616 1.88813 1.90093 1.87606 1.86292 2.09776 2.12396 2.06007 2.19112 2.00755 2.08337 2.13191 2.12814 2.02153 1.92921 1.90667 1.97259 1.87440 1.89230 1.88565 2.12728 2.12229 2.03359 2.11963 2.11841 2.04506 2.11030 2.09034 2.08246 2.05904 2.13099 2.09242 2.10588 2.11607 2.06119 2.13579 2.07007 2.07648 1.91947 1.83964 1.93808 1.91844 1.91605 1.93100 1.83935 1.93821 1.91952 1.93092 1.91846 1.91620 2.06813 -1.11437 -1.12161 3.09450 1.00273 -1.11795 2.06822 3.10241 1.01084 -1.11381 -0.77272 -2.92814 1.23466 -2.97940 1.14836 -0.97203 0.75935 -1.31251 2.87870 2.98492 0.91305 -1.17892 -1.11280 3.11152 1.01166 3.04989 0.99103 -1.10884 0.46895 2.62250 -1.57090 2.58681 -1.54282 0.54697 -1.52734 0.62622 2.71600 -0.02108 -2.08512 2.11557 -2.10929 2.10985 0.02736 2.02748 -0.03656 -2.11906 -1.25148 1.83213 0.75551 -2.44406 2.86192 -0.33766 -0.14324 2.94641 -2.09283 0.99681 2.02177 -1.17177 1.15916 -0.99847 -3.04765 -0.89506 -3.05268 1.18133 -2.98150 1.14406 -0.90512 -0.43542 1.64855 -2.52605 1.62436 -2.57485 -0.46627 -2.56499 -0.48102 1.62756 -2.54096 0.66052 -0.35326 2.84822 1.65889 -1.42282 3.10908 -0.01849 0.02338 -3.10419 -3.12846 0.02767 -0.04364 3.11248 -0.09122 3.04235 3.10439 -0.04522 3.02870 -0.10525 -0.17264 2.97659 3.12660 0.02499 -0.02844 -3.13006 0.01545 -3.11538 -3.14060 0.01175 0.03309 3.12995 3.13300 -0.05332 3.13205 0.03349 -0.01997 -3.11853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.005417 0.001198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.086770e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 15 15 16 16 17 18 18 20 20 20 21 21 21 12 17 20 19 21 6 8 13 6 7 10 11 9 22 8 23 24 25 26 12 27 28 15 16 14 29 14 30 31 32 33 17 34 18 35 19 19 36 37 38 39 40 41 42 1.2671 1.4156 1.4824 1.4144 1.4825 1.4855 1.4823 1.4714 1.5792 1.5877 1.5418 1.5224 1.5377 1.122 1.5468 1.1036 1.1021 1.1222 1.1045 1.5269 1.1035 1.1097 1.4191 1.4177 1.3636 1.1004 1.4806 1.1029 1.1042 1.1203 1.0966 1.4082 1.0957 1.4127 1.0952 1.4262 1.409 1.0948 1.1065 1.1006 1.1048 1.1005 1.1049 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 19 6 6 8 6 6 6 7 7 10 4 4 4 5 5 9 5 5 5 8 8 23 4 4 4 7 7 25 6 6 6 12 12 27 5 5 15 5 5 14 1 1 9 4 4 4 30 30 31 11 11 12 10 10 17 10 10 18 2 2 15 16 16 19 3 3 17 2 2 2 37 37 38 3 3 3 40 40 41 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 8 13 13 7 10 11 10 11 11 5 9 22 9 22 22 8 23 24 23 24 24 7 25 26 25 26 26 12 27 28 27 28 28 15 16 16 14 29 29 9 14 14 30 31 32 31 32 32 12 33 33 17 34 34 18 35 35 15 19 19 19 36 36 17 18 18 37 38 39 38 39 39 40 41 42 41 42 42 114.6221 114.6181 104.5835 115.8134 114.0548 102.8603 110.807 111.2791 113.267 107.1149 111.1961 103.3578 113.4444 110.3837 113.6166 107.7635 108.1076 105.296 109.6276 111.828 109.9726 112.4616 107.6468 103.6815 111.4067 110.5816 110.4041 113.0115 107.7878 113.1433 112.0912 108.1964 108.9054 107.4784 106.7219 120.1961 121.6887 118.0357 125.5393 115.0233 119.3723 122.139 121.9325 115.836 110.5385 109.2414 113.0197 107.3936 108.4261 108.0379 121.8842 121.6027 116.5117 121.4454 121.3749 117.1751 120.9093 119.7682 119.3173 117.9711 122.1013 119.8859 120.6578 121.2402 118.0992 122.3707 118.6068 118.9748 109.9792 105.4019 111.0475 109.9188 109.775 110.6412 105.3886 111.0504 109.9821 110.6342 109.9203 109.7871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 20 20 17 17 17 21 21 19 19 19 8 8 8 13 13 13 6 6 6 13 13 13 6 6 6 8 8 8 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 4 4 4 5 5 5 22 22 22 5 5 5 23 23 23 24 24 24 6 6 27 27 28 28 5 5 16 16 5 5 15 15 5 5 29 29 1 1 9 9 10 10 34 34 10 10 35 35 2 2 15 15 16 16 36 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 17 17 20 20 20 19 19 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 15 19 37 38 39 17 18 40 41 42 5 9 22 5 9 22 7 25 26 7 25 26 30 31 32 30 31 32 4 9 22 4 9 22 4 9 22 8 23 24 8 23 24 8 23 24 15 16 15 16 15 16 14 29 14 29 14 29 12 27 28 12 27 28 12 27 28 4 25 26 4 25 26 4 25 26 1 14 1 14 1 14 17 34 17 34 18 35 18 35 12 33 12 33 11 33 11 33 2 19 2 19 19 36 19 36 3 18 3 18 3 17 3 118.508 -63.8442 -64.2006 177.3644 57.5102 -63.9999 118.5384 177.7973 57.9579 -63.7719 -44.3169 -167.806 70.6916 -170.7377 65.7732 -55.7292 43.533 -75.2074 164.9439 171.0402 52.2998 -67.5489 -63.7804 178.2578 57.95 174.7388 56.7769 -63.5309 26.9111 150.2866 -89.96 148.257 -88.3675 31.3859 -87.4737 35.9019 155.6553 -1.2363 -119.4978 121.1912 -120.8917 120.8468 1.5358 116.1378 -2.1237 -121.4348 -71.678 105.0145 43.3194 -139.9881 164.0053 -19.3021 -8.2353 168.796 -119.9418 57.0894 115.8139 -67.1548 66.416 -57.2098 -174.6155 -51.2586 -174.8844 67.7099 -170.8164 65.5578 -51.8479 -24.9446 94.4843 -144.7116 93.0847 -147.4864 -26.6823 -146.963 -27.5341 93.27 -145.6566 37.7785 -20.2971 163.138 94.9611 -81.6038 178.1485 -1.0533 1.3369 -177.8649 -179.2626 1.5735 -2.5013 178.3349 -5.2395 174.314 177.8476 -2.599 173.5993 -5.9757 -9.8281 170.5969 179.14 1.4381 -1.6261 -179.328 0.8858 -178.4899 -179.9467 0.6776 1.8817 179.3343 179.4856 -3.0617 179.4715 1.9221 -1.1336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:13,21,20,16,18,14,11,7,8,15,9,10,12,19,17,6,5,4,1,3,2/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:42O1OONCCCCCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s6;s5;s5;s1s9;s4;s11s12;s10;s10;s2s15;s16;s3s17s18;s2;s3;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.873813 0.000000 8.867918 2.940703 0.000000 3.911825 6.482786 7.652982 0.000000 4.174604 4.910265 5.718493 2.490627 0.000000 3.604727 5.653080 6.373379 1.507596 1.576569 0.000000 5.060594 5.069957 6.569818 2.448064 1.553812 2.456830 0.000000 4.584696 6.341368 7.842157 1.498643 2.439641 2.424923 1.537563 0.000000 2.389756 6.816789 6.978515 2.464050 2.613736 1.534152 3.750622 3.538929 0.000000 5.260700 3.657911 4.199550 3.711417 1.520302 2.518583 2.591289 3.772093 3.440868 0.000000 3.555724 5.967799 6.357606 3.382744 1.515274 2.596221 2.463091 3.164285 2.889367 2.469054 0.000000 1.210906 7.670927 7.753173 3.133618 2.988397 2.551198 4.004470 3.762869 1.512291 4.052475 2.472395 0.000000 5.118827 6.574845 7.989254 1.490589 3.608213 2.483751 3.392793 2.482341 3.454919 4.489216 4.754455 4.435931 0.000000 2.364290 7.162497 7.277298 3.615977 2.522266 2.936084 3.487360 3.694570 2.535953 3.540178 1.333506 1.486505 5.058891 0.000000 6.557870 2.363422 3.726524 4.337216 2.548464 3.415865 2.944547 4.232917 4.598982 1.400272 3.682807 5.350976 4.765785 4.856011 0.000000 5.260829 4.175435 3.663606 4.666022 2.524363 3.248345 3.871359 4.939698 3.605955 1.406300 2.877517 4.129588 5.493087 3.639138 2.422402 0.000000 7.631702 1.387071 2.461488 5.640275 3.830785 4.604425 4.334512 5.627376 5.624180 2.426224 4.804241 6.433910 5.943743 5.932839 1.399747 2.791637 0.000000 6.548539 3.725782 2.381247 5.902613 3.817957 4.487949 5.013658 6.180119 4.849713 2.437551 4.215426 5.459021 6.550490 4.981525 2.809949 1.395273 2.432129 0.000000 7.632868 2.467820 1.390225 6.321076 4.331172 5.053476 5.202788 6.472818 5.737495 2.811286 5.018697 6.484277 6.753074 5.985799 2.436789 2.416662 1.411977 1.399784 0.000000 9.706765 1.454958 3.024455 7.250689 5.949201 6.408392 6.201522 7.322466 7.500320 4.672295 7.103495 8.533946 7.107133 8.209538 3.465982 5.018395 2.391482 4.363893 3.047004 0.000000 9.862569 3.142499 1.455379 8.587831 6.499108 7.385900 7.158562 8.557310 8.088129 5.008659 7.027111 8.724226 8.979821 8.050049 4.382300 4.604957 3.087936 3.405194 2.380643 3.379150 0.000000 4.487387 5.078524 5.791033 2.178608 2.199930 1.121228 3.037936 3.172981 2.155212 2.489092 3.450689 3.472767 2.493439 3.904812 3.088688 3.163887 4.094364 4.162269 4.557982 5.630025 6.904603 0.000000 5.456530 5.427037 6.925430 3.382351 2.222104 3.407560 1.101268 2.203894 4.519472 3.127002 2.534120 4.456425 4.407676 3.615887 3.452263 4.298187 4.751696 5.397725 5.585553 6.698766 7.325686 4.070927 0.000000 6.025697 4.299441 6.200933 2.960422 2.211317 2.965559 1.106783 2.190956 4.431307 2.685158 3.386698 4.937640 3.455017 4.493403 2.478869 4.085882 3.806323 5.009871 4.901311 5.390647 6.734879 3.168869 1.761817 0.000000 5.557367 6.626203 8.454578 2.180010 3.401328 3.330725 2.207450 1.104454 4.511718 4.573469 4.215227 4.814148 2.549079 4.783834 4.758132 5.840147 6.118698 6.997882 7.121451 7.556950 9.111769 3.873352 2.731719 2.430953 0.000000 4.122752 7.232903 8.559122 2.102932 2.910490 2.985652 2.196495 1.113634 3.706274 4.385030 3.091860 3.486943 3.286923 3.339897 5.043506 5.404077 6.438468 6.725447 7.171317 8.286424 9.241275 3.939062 2.437663 3.085124 1.781918 0.000000 2.543502 7.567340 7.801613 2.587369 3.550959 2.172985 4.464404 3.917027 1.114041 4.401173 3.923861 2.147503 3.244763 3.453790 5.430983 4.611167 6.446092 5.777267 6.605777 8.127353 8.979855 2.577091 5.306118 5.079465 4.742571 4.075703 0.000000 2.942986 6.617612 6.348250 3.415627 3.019352 2.180927 4.395324 4.463058 1.108290 3.368948 3.262134 2.143169 4.233866 2.964183 4.554778 3.128077 5.350278 4.207471 5.215163 7.194492 7.537926 2.376685 5.146586 4.963431 5.438070 4.708844 1.772676 0.000000 4.471230 5.879559 6.285159 4.282889 2.200910 3.568576 2.780917 3.765642 3.970865 2.765937 1.093522 3.475569 5.613668 2.120157 3.783541 3.133312 4.792594 4.291903 4.998550 7.139406 6.739320 4.324394 2.438819 3.597461 4.707120 3.652911 5.016180 4.248861 0.000000 5.044033 6.988726 8.107731 2.122635 4.127901 2.719614 4.255680 3.426952 3.303986 4.870187 5.224643 4.476220 1.102410 5.355654 5.237767 5.659902 6.289321 6.655163 6.941721 7.358956 9.224885 2.508882 5.304137 4.349771 3.624227 4.116826 2.815106 3.945321 6.179392 0.000000 5.576968 7.445822 9.029569 2.118521 4.442126 3.427459 3.952474 2.742373 4.277335 5.453937 5.459539 5.052836 1.102873 5.688748 5.689412 6.512206 6.904078 7.604653 7.784297 7.995081 9.970233 3.581740 4.840271 4.033650 2.451563 3.369729 3.943827 5.159451 6.279507 1.768608 0.000000 5.968884 5.761206 7.431595 2.196691 3.673173 2.829429 3.320335 2.804189 4.069238 4.258924 5.025843 5.144939 1.099418 5.574896 4.214644 5.369734 5.304830 6.273022 6.253633 6.225607 8.366227 2.523448 4.355946 3.027882 2.699880 3.814248 4.032655 4.686139 5.764854 1.788267 1.786975 0.000000 2.600256 7.999811 7.950492 4.608209 3.525876 4.023158 4.363785 4.561946 3.485361 4.443313 2.132128 2.181552 6.073256 1.091088 5.752554 4.385698 6.763082 5.639013 6.713958 9.096468 8.634617 4.989240 4.279562 5.399370 5.612059 4.018914 4.312071 3.822411 2.495427 6.369518 6.627692 6.626765 0.000000 6.902343 2.549585 4.606443 4.126553 2.784004 3.576234 2.581913 3.805952 4.969565 2.177384 4.047495 5.719178 4.389887 5.254994 1.092751 3.423394 2.149694 3.902468 3.418267 3.655403 5.124964 3.298205 3.104354 1.766338 4.103990 4.716696 5.698541 5.134940 4.142752 5.029127 5.187459 3.704739 6.176552 0.000000 4.469283 5.266160 4.528446 4.699671 2.718501 3.258592 4.217644 5.083174 3.152474 2.167681 2.604254 3.433212 5.689720 2.990398 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7.509297 7.893407 6.325946 8.867949 3.534983 6.068594 5.379059 0.000000 10.252017 2.067714 3.919128 7.868283 6.825645 6.996328 7.076371 7.384217 7.873426 5.636868 8.137603 9.129904 8.364454 9.126275 4.324474 6.065843 3.331757 5.410262 4.063005 1.100552 3.963166 6.057072 8.062723 6.393500 6.596548 8.283466 8.294437 7.397407 8.431894 8.981165 9.117757 7.658934 10.107155 4.293559 7.142153 6.122781 1.807053 0.000000 9.495509 2.143489 2.420222 7.788309 6.392313 6.650990 7.011467 7.537769 7.257261 5.005323 7.506066 8.416732 8.422415 8.394238 3.976806 5.032726 2.718379 4.117641 2.835735 1.104784 2.941562 5.810358 7.949982 6.462884 6.956443 8.547737 7.766023 6.574160 7.795503 8.879641 9.310082 7.852392 9.306886 4.389765 6.040943 4.640067 1.808921 1.813557 0.000000 10.907891 3.927555 2.067594 9.606898 7.623296 8.436684 8.194060 9.194534 9.015852 6.100322 8.333866 9.793785 10.582467 9.338011 5.418891 5.627574 4.069794 4.331095 3.330701 3.969257 1.100528 7.906854 8.849937 7.504330 8.850948 10.126486 9.788835 8.282310 8.219714 11.066127 11.422766 10.248557 10.012445 6.116024 6.462113 4.326102 4.921594 4.291486 3.210043 0.000000 10.204926 2.427373 2.143708 8.337618 6.500839 7.327914 6.818388 7.747132 8.158665 5.063517 7.405833 9.011091 9.301452 8.539632 4.127228 4.989678 2.845405 3.983863 2.721007 2.941465 1.104925 6.763041 7.519936 6.017735 7.323453 8.622915 8.925926 7.596564 7.310201 9.910908 10.055760 8.940266 9.303954 4.633204 5.975022 4.419196 3.976339 3.202508 2.680062 1.813576 0.000000 10.010876 3.766049 2.131460 8.687663 6.532255 7.602285 6.996833 8.182848 8.270065 5.088220 7.087705 8.854762 9.828323 8.179637 4.609539 4.605637 3.510788 3.482587 2.748549 4.432075 1.106429 7.267686 7.501255 6.290632 7.997150 9.042577 9.168660 7.653890 6.801748 10.356024 10.598552 9.654797 8.772939 5.373924 5.380389 3.566161 5.329229 4.913037 3.973628 1.806955 1.809076 0.000000 0.5831936 0.1747066 0.1546424 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= 244 244 244 244 245 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72135 LenC2= 12552 LenP2D= 40239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.80D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 246 246 246 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -939.188007017184 -939.303215408492 -0.115208391308 -939.429246583363 -0.126031174870 -937.040016390088 2.389230193275 -939.240037130280 -2.200020740192 -939.501906759176 -0.261869628896 -939.513089478843 -0.011182719667 -939.513797028808 -0.000707549965 -939.514054339160 -0.000257310352 -939.514059602622 -0.000005263462 -939.513986156402 0.000073446219 -939.513988973963 -0.000002817561 -939.513987804286 0.000001169677 -939.513989770209 -0.000001965923 -939.513989799788 -0.000000029579 -939.513989802676 -0.000000002888 -939.513989802759 -0.000000000084 -939.513989802780 -0.000000000021 -939.513989802829 -0.000000000049 -939.513989803 19 9.358657887216e+02 -5.622666879429e+03 2.031239511604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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. -2.00104905e+00 1.05520236e+00 2.18091839e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 7 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 0.072077658 -0.036241436 -0.008374374 -0.004192221 0.003710689 0.008490259 -0.003906935 -0.002469473 -0.009397476 -0.015089860 0.014265880 -0.003974839 0.002159642 0.002746865 0.000398637 0.004920130 0.000692569 -0.004477400 -0.003115105 0.008011369 -0.000442641 0.014572075 -0.007120883 0.007950915 -0.000500550 0.000117692 -0.015778558 0.004338685 0.003025176 0.004823282 -0.017478849 0.014520633 0.000620141 -0.062688866 0.028444078 0.008021852 0.015345086 -0.007624114 -0.000055717 0.022110953 -0.017030738 -0.003462680 0.000547804 -0.000809850 0.000672705 0.004901620 -0.008183097 0.000258293 0.008289516 0.000739665 0.006484796 0.001461375 -0.002161481 -0.001851294 0.006502763 -0.004505107 -0.005789717 -0.008418950 0.007017803 0.003451238 -0.009103263 -0.001866802 -0.006690709 0.004978628 0.002706949 0.005275726 0.000027670 -0.001192802 0.002579113 0.004941511 -0.000398623 -0.001525588 -0.000114036 0.000008802 -0.003449154 -0.004406556 0.002922893 0.002129277 -0.003301118 -0.000663954 0.005423296 -0.001670513 -0.002355555 0.002277252 -0.001200031 -0.001054253 0.003935590 -0.000980768 -0.000560261 -0.001852818 0.000407117 0.001289225 -0.000099374 -0.009899881 0.003651355 0.000907822 0.001331287 -0.001278035 0.004610129 -0.005137491 -0.000470216 -0.000490066 0.002431069 -0.001709589 0.001579012 -0.002294247 -0.001971104 -0.001096146 0.001830060 0.002863659 -0.008448330 -0.005514724 0.003221965 -0.007104216 -0.002848759 -0.002223798 -0.004131571 -0.007720342 0.000524962 0.005869567 -0.002442081 0.004906542 0.004594184 -0.001149501 -0.003497601 0.008139578 0.072077658 0.011200842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -939.537020750905 -939.537060642155 -0.000039891251 -939.537059991097 0.000000651058 -939.537060885820 -0.000000894723 -939.537061070586 -0.000000184766 -939.537061089112 -0.000000018526 -939.537061090027 -0.000000000915 -939.537061090086 -0.000000000059 -939.537061090078 0.000000000008 -939.537061090 9 9.349189797347e+02 -5.588351566158e+03 2.014673117573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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 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 -18.787130 -18.786173 -18.743704 -13.993748 -9.979459 -9.967083 -9.965400 -9.945527 -9.944692 -9.939072 -9.937083 -9.927208 -9.925163 -9.924897 -9.913397 -9.912904 -9.912285 -9.910864 -9.909044 -9.906311 -9.902079 -0.968909 -0.948993 -0.935918 -0.860125 -0.790100 -0.758156 -0.715640 -0.692833 -0.688544 -0.680898 -0.645133 -0.633290 -0.616669 -0.609656 -0.567869 -0.553508 -0.542505 -0.524671 -0.517373 -0.480629 -0.460670 -0.450493 -0.439528 -0.438252 -0.433620 -0.418753 -0.415263 -0.412151 -0.404517 -0.397410 -0.391673 -0.387206 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13255 0.85913 0.97787 0.86430 1.02783 1.05138 1.28049 0.27000 0.34631 0.41736 1.13234 0.85941 0.94061 0.91738 1.19443 1.16051 1.06972 0.35243 0.37753 0.30048 1.13234 0.85941 0.94083 0.91610 0.96480 1.29282 1.16716 0.18254 0.44426 0.39704 1.15942 0.83081 0.83237 0.77602 1.05710 0.97127 0.97821 0.20217 0.17074 0.12802 1.17434 0.81379 0.72111 0.61532 0.86683 0.86840 0.85424 -0.04239 0.03479 -0.09396 1.17441 0.81395 0.72609 0.63732 0.84722 0.84994 0.87644 0.06442 0.07315 0.04710 1.17430 0.81410 0.72322 0.67258 0.92488 0.83935 0.89215 0.19613 0.10763 0.17898 1.17436 0.81416 0.73413 0.62285 0.88923 0.87778 0.85695 0.20384 0.11927 0.11426 1.17422 0.81409 0.72270 0.68458 0.91356 0.87903 0.90577 0.17966 0.14498 0.17976 1.17440 0.81385 0.75044 0.45066 0.88423 0.91783 0.77867 -0.14080 -0.32243 0.21997 1.17451 0.81385 0.76157 0.53776 0.83114 0.81752 0.91032 0.09538 0.13375 0.16419 1.17465 0.81390 0.79556 0.35024 0.79897 0.75244 0.90196 0.06822 0.10613 0.03136 1.17427 0.81434 0.73362 0.69743 0.91152 0.90867 0.86481 0.18885 0.19930 0.15683 1.17441 0.81403 0.75343 0.57144 0.86034 0.86230 0.89107 0.14070 0.17190 0.09080 1.17433 0.81390 0.74521 0.58004 0.90222 0.94136 0.78972 0.13928 0.23878 0.25333 1.17436 0.81399 0.74793 0.57873 0.91939 0.92627 0.77539 0.10873 0.12913 0.24313 1.17442 0.81387 0.76337 0.35859 0.87803 0.82762 0.83380 -0.02495 -0.03811 0.20668 1.17437 0.81402 0.74996 0.56049 0.91508 0.93463 0.77062 0.03220 0.15532 0.24515 1.17441 0.81392 0.76397 0.36162 0.77960 0.93123 0.82959 -0.03340 -0.00170 0.20341 1.17438 0.81431 0.74657 0.69719 0.91222 0.98356 0.73016 0.18320 0.20333 0.08601 1.17438 0.81432 0.74667 0.69668 0.84030 0.94683 0.83881 0.14544 0.18270 0.14389 0.51432 0.25319 0.51525 0.23700 0.51472 0.24661 0.51166 0.30512 0.51625 0.25025 0.50908 0.24507 0.50487 0.25151 0.51527 0.23879 0.51343 0.24568 0.51263 0.25706 0.50839 0.30533 0.51035 0.24605 0.51243 0.22674 0.51452 0.23512 0.51121 0.23779 0.51274 0.26522 0.51397 0.25520 0.50950 0.23511 0.51398 0.25499 0.50978 0.23673 0.51269 0.26363 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N 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 -0.227235 -0.304841 -0.297287 -0.106139 0.187547 -0.110042 -0.523325 -0.406833 -0.598342 0.473184 -0.240002 0.206581 -0.649640 -0.330421 -0.578177 -0.417063 0.206685 -0.351830 0.177356 -0.530936 -0.530017 0.232488 0.247748 0.238669 0.183219 0.233497 0.245846 0.243623 0.245942 0.240891 0.230316 0.186272 0.243603 0.260836 0.250360 0.251004 0.222039 0.230832 0.255396 0.231024 0.253487 0.223684 0.00000 -1.66755340e+00 1.16084708e+00 4.62608209e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2385 2.9506 1.1758 5.2965 -136.0464 -125.1533 -119.3860 11.8670 6.3317 -9.6501 -9.1845 1.7086 7.4759 11.8670 6.3317 -9.6501 -242.8159 17.6125 36.7607 -18.5456 84.3777 46.6071 -16.4553 12.4699 24.9716 -6.1254 -6870.5471 -1747.0021 -835.5921 254.5128 191.5624 66.0556 36.2780 124.1061 56.1783 -1544.3836 -1244.0780 -435.2374 -175.1598 102.4093 -8.4084 0 -939.5370611 7.126E-9 2.274E-5 -6.8284539,1.2702983,5.5581556,8.8228582,4.7074841,-7.1746379 C01 [X(C17H21N1O3)] -1.6675534 1.1608471 0.4626082 @ -0.000016480 0.000018981 0.000034205 0.000002795 -0.000001666 -0.000007390 0.000007928 -0.000003523 -0.000011669 -0.000050974 0.000072370 -0.000041329 -0.000020122 -0.000011598 0.000043192 0.000066792 0.000043418 0.000062920 -0.000043059 0.000001537 0.000009934 0.000093931 -0.000003782 0.000040835 -0.000000809 -0.000086237 -0.000036515 -0.000003389 -0.000034196 -0.000007594 0.000022423 0.000032359 -0.000009545 0.000059892 0.000008442 -0.000037771 0.000001657 0.000012462 0.000003329 -0.000017399 -0.000002627 0.000007812 0.000018587 0.000011642 0.000000361 -0.000011524 0.000012345 -0.000005152 -0.000008266 -0.000020143 0.000000983 0.000004880 -0.000002589 0.000011391 -0.000008540 0.000012200 0.000006780 0.000002348 -0.000014929 -0.000015462 -0.000002645 -0.000002335 0.000009764 0.000000604 0.000010956 -0.000014874 0.000007693 -0.000012132 -0.000018582 -0.000004583 0.000019906 -0.000020109 -0.000033950 -0.000036832 -0.000025719 -0.000013119 -0.000018354 -0.000006744 -0.000002754 0.000016365 0.000013161 -0.000010857 0.000022780 0.000026538 0.000014302 0.000005938 0.000011201 -0.000004539 -0.000006130 -0.000004819 -0.000009079 -0.000006503 -0.000006853 -0.000002014 -0.000004254 -0.000010468 -0.000009034 -0.000001825 0.000006078 -0.000009409 -0.000008067 -0.000005436 -0.000006323 0.000005376 -0.000000589 0.000000703 -0.000000099 0.000001506 -0.000000048 0.000003137 0.000001393 -0.000010777 -0.000008958 -0.000008086 0.000000060 -0.000004124 0.000005351 0.000000536 -0.000003283 -0.000000240 -0.000003304 -0.000008282 -0.000000552 -0.000002132 -0.000007745 -0.000001236 266.18679999999983 AuxInfo=1/0/N:13,21,20,16,18,14,11,7,8,15,9,10,12,19,17,6,5,4,1,3,2/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:42O1OONCCCCCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s6;s5;s5;s1s9;s4;s11s12;s10;s10;s2s15;s16;s3s17s18;s2;s3;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000216272 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:13,21,20,16,18,14,11,7,8,15,9,10,12,19,17,6,5,4,1,3,2/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:42O1OONCCCCCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s6;s5;s5;s1s9;s4;s11s12;s10;s10;s2s15;s16;s3s17s18;s2;s3;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19782.inp" -scrdir="/scratch/" chk=000216272-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 14 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 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 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 (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| 0.000459 0.000096 0.084230 0.026732 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.100671e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1699.2223844123 252 588 252 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:13,21,20,16,18,14,11,7,8,15,9,10,12,19,17,6,5,4,1,3,2/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:42O1OONCCCCCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s6;s5;s5;s1s9;s4;s11s12;s10;s10;s2s15;s16;s3s17s18;s2;s3;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.718962 0.000000 8.881558 2.936050 0.000000 4.024385 6.368167 7.792686 0.000000 4.292032 4.984793 5.814990 2.405143 0.000000 3.677672 5.456889 6.527800 1.485549 1.579198 0.000000 5.343806 5.238866 6.615561 2.382074 1.587708 2.476047 0.000000 5.336548 5.817791 7.573970 1.482284 2.491800 2.347957 1.546779 0.000000 2.448552 6.435742 6.992430 2.527634 2.608432 1.537672 3.829404 3.756034 0.000000 5.287512 3.737100 4.273382 3.716255 1.541788 2.569194 2.613782 3.631403 3.386718 0.000000 3.635183 6.228451 6.527689 3.169494 1.522352 2.560541 2.502198 3.496774 2.882580 2.528228 0.000000 1.267067 7.523619 7.789626 3.121574 3.032762 2.557646 4.171745 4.318286 1.526927 4.040597 2.486867 0.000000 4.455387 7.142197 8.758968 1.471364 3.786540 2.505060 3.747698 2.477913 3.115732 4.937959 4.553231 3.869848 0.000000 2.404623 7.314424 7.439338 3.435713 2.567151 2.916445 3.599323 4.213042 2.548374 3.596865 1.363610 1.480612 4.578038 0.000000 6.461299 2.420114 3.762901 4.221431 2.567469 3.236968 3.055938 3.826862 4.293066 1.419108 3.839206 5.224845 5.247194 4.933866 0.000000 5.405437 4.235423 3.730101 4.844377 2.585264 3.558862 3.842903 4.952889 3.858960 1.417743 2.878574 4.265788 6.052011 3.721280 2.432110 0.000000 7.526712 1.415579 2.488959 5.588521 3.872958 4.508574 4.418577 5.209429 5.365033 2.466189 4.981134 6.325900 6.531255 6.039710 1.408231 2.820719 0.000000 6.649436 3.754836 2.427801 6.080754 3.884921 4.753958 4.993508 6.089242 5.035422 2.462408 4.279736 5.566014 7.205814 5.096034 2.811247 1.412721 2.442591 0.000000 7.626761 2.486728 1.414441 6.410174 4.401060 5.160515 5.237179 6.210843 5.703079 2.859498 5.164300 6.487666 7.432930 6.116592 2.453323 2.451712 1.426234 1.408967 0.000000 9.274623 1.482435 3.115145 7.150523 5.969742 6.151995 6.405176 6.794899 6.933231 4.715009 7.227703 8.162578 7.719716 8.167843 3.495568 5.053656 2.439279 4.397743 3.103354 0.000000 10.031206 3.118944 1.482520 8.597987 6.590910 7.468848 7.112021 8.144702 8.126735 5.086459 7.321917 8.881250 9.619964 8.377665 4.405372 4.703208 3.107984 3.502186 2.438349 3.501591 0.000000 4.556547 4.704300 6.031107 2.150996 2.198601 1.121983 2.951340 2.688272 2.166956 2.585815 3.469362 3.499654 2.761727 3.944114 2.779848 3.655351 3.929362 4.603156 4.737133 5.245818 6.984461 0.000000 5.396776 6.160122 7.326449 2.912630 2.217176 3.219076 1.103592 2.185537 4.353672 3.344889 2.442451 4.315788 4.289169 3.473325 3.984103 4.350589 5.285635 5.561821 5.960777 7.392573 7.756288 3.908089 0.000000 6.349942 4.530341 6.108563 3.308539 2.244290 3.250613 1.102148 2.215835 4.664799 2.636240 3.270610 5.137698 4.555167 4.508791 2.645691 3.889367 3.873601 4.805356 4.807515 5.816728 6.414387 3.419272 1.780478 0.000000 6.109689 5.221688 7.316564 2.161169 3.042736 2.743317 2.205016 1.122170 4.220350 3.798284 4.316852 5.075203 2.718085 5.100559 3.580861 5.199904 4.856378 6.155001 6.030182 6.111979 7.836297 2.605932 3.062832 2.410216 0.000000 5.834535 6.742723 8.576929 2.137303 3.415824 3.323443 2.224419 1.104472 4.596191 4.634059 4.150248 4.942998 2.813465 4.772765 4.836491 5.923713 6.203617 7.087340 7.220133 7.765391 9.061700 3.746671 2.402773 2.819075 1.798995 0.000000 2.585727 7.053551 7.762366 2.804310 3.573560 2.204202 4.603615 4.187307 1.103522 4.348043 3.924608 2.154338 2.830835 3.453715 5.071521 4.870052 6.109090 5.957074 6.524549 7.398349 8.937327 2.564535 5.158419 5.449883 4.540432 4.939163 0.000000 2.981701 6.023133 6.224872 3.457864 2.895251 2.159095 4.343191 4.503096 1.109737 3.154257 3.187698 2.140301 4.068855 2.960031 4.051630 3.303422 4.893119 4.306362 5.025952 6.392100 7.462195 2.417771 4.943482 5.012001 4.830251 5.448118 1.775948 0.000000 4.531034 6.427006 6.569693 4.032122 2.223882 3.549178 2.771265 4.046280 3.977558 2.902757 1.100414 3.481542 5.469513 2.131272 4.151007 3.075587 5.182682 4.357413 5.265464 7.557350 7.194775 4.374974 2.404633 3.314671 4.871284 4.568508 5.024931 4.198251 0.000000 3.789631 7.793330 9.154086 2.126037 4.232460 2.812576 4.505936 3.427380 2.833594 5.377496 4.763785 3.475763 1.102924 4.476736 5.849388 6.311794 7.084869 7.484535 7.844338 8.266202 10.136420 3.167912 4.971840 5.398213 3.759537 3.774288 2.238684 3.812256 5.765812 0.000000 5.102128 7.895649 9.660406 2.110715 4.504203 3.438529 4.128184 2.706223 4.101860 5.757149 5.168789 4.620480 1.104238 5.197998 6.032624 6.926845 7.354074 8.114505 8.320065 8.546587 10.433081 3.758548 4.491598 4.919258 2.997593 2.587694 3.827724 5.107971 5.978650 1.778742 0.000000 5.245980 6.656170 8.482153 2.170056 4.153513 2.814763 4.124344 2.823040 3.535850 5.027940 5.183891 4.601815 1.120293 5.350314 5.055735 6.195713 6.225710 7.196609 7.232088 7.089376 9.331600 2.601994 4.866115 4.725799 2.596824 3.295156 3.170603 4.288752 6.100628 1.803496 1.800140 0.000000 2.644150 8.252187 8.163822 4.382206 3.560872 4.002179 4.439618 5.112291 3.529719 4.515657 2.151580 2.201002 5.474028 1.096640 5.891516 4.446640 6.940980 5.761266 6.892103 9.137611 9.069225 5.040100 4.091108 5.326861 6.069332 5.533118 4.336236 3.886902 2.478510 5.299161 5.986847 6.326106 0.000000 6.748692 2.587487 4.628682 3.865560 2.793467 3.202878 2.795877 3.233784 4.502779 2.198517 4.241780 5.526931 4.753882 5.332055 1.095690 3.440157 2.143140 3.906116 3.427898 3.657184 5.117669 2.622495 3.828833 2.282968 2.740443 4.190716 5.143100 4.478471 4.606994 5.506733 5.435950 4.450188 6.333694 0.000000 4.781052 5.330535 4.597070 4.982939 2.795025 3.743991 4.164212 5.285650 3.712137 2.179748 2.497483 3.745842 6.216650 3.067229 3.429647 1.095208 3.915772 2.170355 3.436703 6.113682 5.586994 4.105870 4.459004 4.427440 5.725929 6.183397 4.764439 3.177845 2.664404 6.336393 7.072029 6.525499 3.619777 4.357854 0.000000 7.051600 4.634483 2.616531 6.990839 4.773844 5.632791 5.948721 7.086017 5.700875 3.459724 4.913631 6.075661 8.116344 5.575807 3.905878 2.190570 3.426328 1.094790 2.153324 5.123980 3.688947 5.549638 6.419284 5.804402 7.211108 8.068519 6.614749 4.877996 4.908919 8.306321 9.043656 8.149867 6.092809 5.000467 2.516868 0.000000 8.707922 2.131436 3.767606 6.620848 5.721265 5.626085 6.243319 6.427832 6.322724 4.617759 7.034095 7.658466 7.028901 7.851780 3.477840 5.060643 2.752556 4.605698 3.512283 1.106544 4.435538 4.626683 7.291131 5.807422 5.710854 7.424931 6.656543 5.798574 7.516718 7.509297 7.893407 6.325946 8.867949 3.534983 6.068594 5.379059 0.000000 10.252016 2.067714 3.919128 7.868284 6.825645 6.996328 7.076371 7.384216 7.873427 5.636868 8.137603 9.129904 8.364454 9.126275 4.324473 6.065842 3.331757 5.410263 4.063005 1.100553 3.963165 6.057072 8.062722 6.393500 6.596548 8.283466 8.294437 7.397407 8.431894 8.981165 9.117756 7.658933 10.107154 4.293559 7.142153 6.122781 1.807053 0.000000 9.495509 2.143489 2.420222 7.788309 6.392313 6.650991 7.011468 7.537768 7.257261 5.005323 7.506066 8.416732 8.422415 8.394239 3.976805 5.032725 2.718379 4.117642 2.835735 1.104784 2.941561 5.810358 7.949981 6.462884 6.956443 8.547737 7.766023 6.574160 7.795503 8.879641 9.310082 7.852393 9.306886 4.389765 6.040943 4.640068 1.808921 1.813557 0.000000 10.907890 3.927556 2.067593 9.606898 7.623296 8.436685 8.194060 9.194534 9.015853 6.100322 8.333866 9.793785 10.582468 9.338012 5.418891 5.627574 4.069794 4.331095 3.330700 3.969258 1.100528 7.906854 8.849937 7.504330 8.850948 10.126486 9.788834 8.282310 8.219714 11.066127 11.422766 10.248557 10.012444 6.116024 6.462113 4.326103 4.921595 4.291486 3.210043 0.000000 10.204926 2.427373 2.143708 8.337619 6.500839 7.327914 6.818388 7.747132 8.158666 5.063518 7.405833 9.011092 9.301453 8.539633 4.127228 4.989679 2.845405 3.983864 2.721008 2.941465 1.104925 6.763042 7.519936 6.017735 7.323453 8.622915 8.925926 7.596564 7.310201 9.910908 10.055760 8.940266 9.303954 4.633204 5.975022 4.419197 3.976339 3.202508 2.680061 1.813577 0.000000 10.010876 3.766050 2.131460 8.687664 6.532255 7.602286 6.996834 8.182848 8.270066 5.088220 7.087706 8.854762 9.828323 8.179638 4.609539 4.605637 3.510789 3.482588 2.748550 4.432076 1.106429 7.267687 7.501255 6.290632 7.997151 9.042577 9.168660 7.653891 6.801748 10.356024 10.598552 9.654798 8.772939 5.373925 5.380389 3.566162 5.329230 4.913037 3.973628 1.806955 1.809077 0.000000 C17H21NO3 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 0 266.18679999999983 AuxInfo=1/0/N:13,21,20,16,18,14,11,7,8,15,9,10,12,19,17,6,5,4,1,3,2/CRV:4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,19.1/rA:42O1OONCCCCCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s6;s5;s5;s1s9;s4;s11s12;s10;s10;s2s15;s16;s3s17s18;s2;s3;s6;s7;s7;s8;s8;s9;s9;s11;s13;s13;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5831935 0.1747066 0.1546423 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= 14196 NPrTT= 72135 LenC2= 12552 LenP2D= 40239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.80D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 244 245 245 246 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -939.224071102404 -939.331002430488 -0.106931328084 -939.414255118340 -0.083252687852 -937.166163636843 2.248091481497 -939.269409202997 -2.103245566154 -939.527716076063 -0.258306873066 -939.535246166700 -0.007530090636 -939.536149209793 -0.000903043093 -939.536727445826 -0.000578236033 -939.536732336596 -0.000004890770 -939.537034494860 -0.000302158263 -939.537036995386 -0.000002500526 -939.537035523572 0.000001471814 -939.537038532519 -0.000003008947 -939.537038594649 -0.000000062130 -939.537038603132 -0.000000008483 -939.537038603283 -0.000000000151 -939.537038603344 -0.000000000060 -939.537038603369 -0.000000000025 -939.537038603 19 9.349190121998e+02 -5.588351542492e+03 2.014673107277e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212590 IEndB= 212590 NGot= 402653184 MDV= 402520991 LenX= 402520991 LenY= 402457046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652508 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= 790000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.33D+02 9.27D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.37D+02 2.39D+00. 126 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 4.40D-01 4.37D-02. 126 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.62D-04 1.26D-03. 76 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.01D-08 1.04D-05. 4 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.61D-12 8.20D-08. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.17D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 587 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.991 -10.444 188.933 -4.674 0.927 147.169 435.909 -41.094 351.962 -21.439 22.387 266.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6212.300S 2017-11-22T20:09:28.000+01:00 -18.78714 -18.78617 -18.74371 -13.99375 -9.97946 -9.96708 -9.96539 -9.94553 -9.94469 -9.93906 -9.93708 -9.92722 -9.92516 -9.92489 -9.91338 -9.91290 -9.91229 -9.91087 -9.90905 -9.90632 -9.90207 -0.96891 -0.94900 -0.93592 -0.86011 -0.79010 -0.75816 -0.71564 -0.69283 -0.68854 -0.68089 -0.64513 -0.63329 -0.61667 -0.60965 -0.56787 -0.55351 -0.54251 -0.52467 -0.51738 -0.48063 -0.46067 -0.45049 -0.43953 -0.43825 -0.43362 -0.41876 -0.41526 -0.41215 -0.40452 -0.39741 -0.39167 -0.38721 -0.38273 -0.37817 -0.37499 -0.36990 -0.36044 -0.34479 -0.34262 -0.33742 -0.33301 -0.32737 -0.31505 -0.31313 -0.30491 -0.30323 -0.29928 -0.29144 -0.28368 -0.25548 -0.24147 -0.23349 -0.21427 -0.20485 -0.19129 -0.16938 -0.08908 -0.04685 -0.04136 0.01679 0.02724 0.05090 0.06604 0.07111 0.07802 0.08895 0.09625 0.09889 0.10382 0.10593 0.11651 0.12509 0.12891 0.13212 0.13659 0.13722 0.14253 0.14988 0.15536 0.15870 0.16057 0.16192 0.16596 0.17229 0.17402 0.17502 0.17729 0.18131 0.18494 0.18733 0.19700 0.20762 0.21627 0.21982 0.22301 0.22642 0.23080 0.23527 0.24156 0.24997 0.25911 0.26854 0.27641 0.28080 0.28578 0.29687 0.30349 0.30804 0.30980 0.31398 0.32061 0.32460 0.33129 0.34390 0.34569 0.35590 0.35985 0.37076 0.37288 0.37791 0.38315 0.38914 0.39505 0.39820 0.40506 0.41402 0.41782 0.42019 0.43342 0.43663 0.44511 0.45029 0.45926 0.46496 0.47812 0.48549 0.49618 0.50468 0.51390 0.51704 0.51873 0.53632 0.54810 0.55481 0.57484 0.59192 0.59423 0.60943 0.62083 0.63491 0.64090 0.64823 0.66729 0.71564 0.71966 0.74065 0.75572 0.77592 0.78629 0.80383 0.81370 0.82791 0.83390 0.85581 0.86466 0.86664 0.87885 0.89717 0.90182 0.90674 0.92711 0.94044 0.94649 0.96318 0.97722 0.98412 0.99468 1.00911 1.01916 1.03439 1.03571 1.06156 1.06549 1.07740 1.09443 1.09907 1.12029 1.12606 1.12877 1.13446 1.14180 1.16235 1.16660 1.17730 1.18905 1.20622 1.21879 1.22834 1.24513 1.25283 1.28558 1.36431 1.41948 1.42833 1.48075 1.54746 1.57515 1.69792 1.72051 1.75936 22.31182 22.41342 22.50796 22.52028 22.53114 22.54660 22.55915 22.58132 22.58640 22.61987 22.64427 22.64764 22.69271 22.71840 22.72528 22.74036 22.79396 31.55493 41.54550 41.56153 41.56378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N 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 -0.227226 -0.304813 -0.297341 -0.106066 0.187479 -0.109892 -0.523445 -0.406993 -0.598207 0.473263 -0.240122 0.206543 -0.649448 -0.330303 -0.578326 -0.416922 0.206542 -0.351905 0.177592 -0.530965 -0.530013 0.232361 0.247796 0.238715 0.183235 0.233519 0.245835 0.243580 0.245983 0.240835 0.230290 0.186208 0.243576 0.260876 0.250322 0.250991 0.222059 0.230843 0.255375 0.231023 0.253473 0.223674 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 O O O N C C C C C C C C C C C C C C C C C -0.227226 -0.304813 -0.297341 -0.106066 0.187479 0.122468 -0.036933 0.009761 -0.108792 0.473263 0.005862 0.206543 0.007884 -0.086727 -0.317450 -0.166600 0.206542 -0.100914 0.177592 0.177313 0.178157 0.00000 -1.67438808e+00 1.09527534e+00 5.82782941e-01 2.60991008e+02 -1.04436911e+01 1.88933406e+02 -4.67421257e+00 9.27174089e-01 1.47169065e+02 -9.8141 -0.0004 0.0002 0.0005 4.1541 9.1357 26.5320 32.5351 46.8795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1362 32.4366 46.8772 67.2259 90.5834 109.8599 117.6680 126.8854 144.7506 162.6482 164.9405 177.4732 201.1670 222.0222 232.3972 263.2391 277.4429 287.0310 300.9091 320.3364 351.6886 366.5018 399.1118 408.2698 442.5286 469.6078 480.8149 496.8068 559.3596 573.9984 576.9677 599.4002 632.9507 659.5333 681.0868 711.1486 739.0527 748.1346 758.7759 776.9649 828.4063 839.8316 840.2709 891.5431 909.9759 925.5819 942.8242 949.0647 959.2084 979.7302 989.8364 998.9961 1010.1424 1023.4067 1048.8364 1066.0218 1088.7667 1110.6339 1114.3432 1115.5700 1116.2427 1136.6350 1146.1092 1153.7227 1154.7757 1172.5855 1186.2826 1206.2603 1211.0947 1223.1280 1245.0159 1245.5522 1259.9545 1261.7987 1283.3428 1305.4765 1313.0968 1340.8434 1354.6530 1359.6090 1380.0934 1396.9153 1423.7616 1427.4542 1440.7222 1443.3453 1457.5053 1459.4837 1468.7985 1474.8826 1475.9116 1477.2293 1481.6716 1488.2127 1488.3066 1567.1783 1594.3313 1609.8072 1636.0011 2820.1393 2831.5790 2855.8307 2971.9513 2973.7908 2984.1779 3017.5444 3033.4845 3040.8713 3066.0412 3068.3958 3070.5309 3084.0898 3087.6862 3087.8824 3121.9983 3122.4433 3137.0702 3139.6760 3144.1357 3162.2863 4.4637 5.2501 3.5948 4.8485 3.5635 2.9805 2.9761 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