Gaussian 09 GINC-KIMIK2029 CBGUSER 000276148 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.2182999999998 0 1 AuxInfo=1/0/N:12,25,23,24,19,21,9,8,11,18,15,13,14,10,7,6,17,22,16,20,5,2,4,1,3/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:50OOOONCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s7s9;s6;s5;s7;s11;s10;s1s13;s2s15s16;s14;s14;s3s18;s19;s4s20s21;s1;s3;s4;s6;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s15;s18;s19;s21;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30257.inp" -scrdir="/scratch/" chk=000276148.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276148 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 18 18 19 19 20 21 21 23 23 23 24 24 24 25 25 25 16 23 17 41 20 24 22 25 6 8 12 7 11 26 10 13 9 27 28 10 29 30 15 14 31 32 33 34 35 16 36 18 19 17 37 17 20 38 21 39 22 22 40 42 43 44 45 46 47 48 49 50 1.3935 1.4516 1.3694 1.0043 1.391 1.4548 1.3917 1.4542 1.5045 1.4975 1.4947 1.5163 1.5579 1.1264 1.4088 1.4031 1.5341 1.1131 1.1125 1.4979 1.1161 1.1062 1.4008 1.5026 1.1077 1.1107 1.1017 1.1003 1.1023 1.3923 1.0879 1.4028 1.4053 1.3968 1.0877 1.4157 1.3984 1.0882 1.3952 1.0914 1.4114 1.4002 1.0888 1.0962 1.0929 1.0934 1.094 1.0943 1.0963 1.0946 1.096 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 16 17 20 22 6 6 8 5 5 5 7 7 11 6 6 10 5 5 5 9 9 27 8 8 8 10 10 29 7 7 9 6 6 6 14 14 31 5 5 5 33 33 34 7 7 16 11 11 18 10 10 17 1 1 13 2 2 15 14 14 20 14 14 21 3 3 18 19 19 22 4 4 20 1 1 1 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 41 24 25 8 12 12 7 11 26 11 26 26 10 13 13 9 27 28 27 28 28 10 29 30 29 30 30 9 15 15 14 31 32 31 32 32 33 34 35 34 35 35 16 36 36 18 19 19 17 37 37 13 17 17 15 16 16 20 38 38 21 39 39 18 22 22 22 40 40 20 21 21 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 114.3303 109.884 113.7969 113.6701 115.4004 110.7908 109.6816 115.9955 106.8632 109.8054 109.9028 107.1911 106.731 121.1647 118.8124 119.9919 110.7338 106.6269 112.8841 109.7169 109.5535 107.1945 109.5417 110.0492 110.0947 109.0016 112.1598 105.9266 118.0752 121.0087 120.9149 113.4821 108.6098 108.5563 110.3643 109.659 105.8715 109.1718 114.907 108.9544 108.5586 106.7107 108.2278 119.2199 121.0136 119.7664 119.9899 120.2033 119.8056 118.7471 121.6567 119.595 124.3192 114.9243 120.6227 118.0809 121.5155 120.4006 119.6551 121.2622 119.0745 120.7141 119.2324 120.0449 116.5737 122.9946 120.2933 119.5875 121.228 119.184 122.948 116.959 119.923 102.15 110.0647 110.4037 110.9886 111.5067 111.3708 109.083 102.3115 110.6566 111.4496 111.2307 111.7513 102.2789 110.5594 109.279 111.7214 111.3913 111.2531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 23 23 16 16 16 41 41 24 24 20 20 20 25 25 22 22 22 8 8 8 12 12 12 6 6 6 12 12 12 6 6 6 8 8 8 5 5 11 11 26 26 5 5 5 7 7 7 26 26 26 6 6 13 13 6 6 10 10 5 5 5 27 27 27 28 28 28 8 8 29 29 30 30 7 7 9 9 6 6 31 31 32 32 7 7 36 36 11 11 19 19 11 11 18 18 10 10 37 37 1 1 13 13 14 14 38 38 14 14 39 39 3 3 18 18 19 19 40 40 1 1 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 23 23 23 17 17 20 20 24 24 24 22 22 25 25 25 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 13 17 42 43 44 15 16 18 22 45 46 47 20 21 48 49 50 7 11 26 7 11 26 9 27 28 9 27 28 33 34 35 33 34 35 10 13 10 13 10 13 14 31 32 14 31 32 14 31 32 9 15 9 15 16 36 16 36 10 29 30 10 29 30 10 29 30 7 15 7 15 7 15 17 37 17 37 18 19 18 19 18 19 1 17 1 17 20 38 20 38 21 39 21 39 2 16 2 16 2 15 2 15 3 22 3 22 22 40 22 40 4 21 4 21 4 20 4 20 -61.1104 123.0866 -175.0553 66.9948 -56.3571 -178.2873 1.0904 119.7308 -64.5416 -67.9982 173.8664 54.6808 -66.3311 118.4194 174.4811 55.3929 -67.3819 6.0785 129.0057 -115.5972 131.4653 -105.6075 9.7895 -45.8937 -165.2026 77.351 -171.8501 68.841 -48.6055 57.3603 -64.8453 173.5462 -174.0972 63.6973 -57.9113 19.8501 -162.1735 -101.468 76.5085 142.9061 -39.1175 -72.9063 163.9576 49.2852 53.737 -69.3991 175.9285 169.6535 46.5174 -68.155 -2.8689 177.5253 179.1782 -0.4275 -177.15 2.938 0.8508 -179.0613 61.584 -58.2386 -174.6334 179.0144 59.1918 -57.203 -63.564 176.6133 60.2185 -37.2623 142.3439 83.2002 -97.1936 -159.8239 19.7822 -0.4566 179.9519 179.9488 0.3573 -94.3602 85.2449 27.807 -152.5879 144.0624 -36.3324 -175.9763 -0.3996 3.9369 179.5135 -179.8296 1.2192 0.5637 -178.3875 178.9977 -2.0636 -1.3965 177.5423 -179.7051 0.9101 -0.105 -179.4898 -3.8824 175.4809 -179.8546 -0.4913 176.6471 0.797 -4.3786 179.7712 0.8448 -179.413 -178.0853 1.6568 7.9626 -176.9232 -176.4631 -1.3489 175.9243 0.5236 -3.8231 -179.2239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 300 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 17767 LenP2D= 55391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.09D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00372 0.00434 0.00517 0.00649 0.00766 0.00929 0.00972 0.01131 0.01196 0.01327 0.01503 0.01529 0.01612 0.01807 0.01925 0.01988 0.02015 0.02032 0.02044 0.02049 0.02069 0.02087 0.02101 0.02106 0.02111 0.02129 0.02136 0.02178 0.02298 0.03399 0.03521 0.04328 0.04595 0.04933 0.05408 0.05599 0.05659 0.06178 0.06336 0.06800 0.07210 0.08543 0.08845 0.08906 0.09517 0.10039 0.10055 0.10077 0.10579 0.10593 0.10660 0.11238 0.12943 0.15526 0.15752 0.15778 0.15959 0.15986 0.15998 0.15999 0.16000 0.16000 0.16000 0.16005 0.16010 0.16030 0.16072 0.16132 0.16147 0.16377 0.16876 0.17113 0.17837 0.18969 0.20379 0.21756 0.22408 0.22915 0.23115 0.23493 0.23885 0.24164 0.24619 0.24828 0.24982 0.25001 0.25031 0.25278 0.25437 0.27092 0.27446 0.28729 0.29509 0.30439 0.30969 0.31938 0.32178 0.32244 0.32302 0.32326 0.32610 0.32760 0.32808 0.32971 0.33009 0.33352 0.33469 0.33603 0.33917 0.34125 0.34156 0.34276 0.34287 0.34316 0.34374 0.34439 0.34478 0.34570 0.34700 0.34954 0.35058 0.35087 0.35249 0.37751 0.38066 0.39402 0.39793 0.41711 0.41839 0.42447 0.43400 0.44368 0.44835 0.45331 0.45667 0.45798 0.45995 0.46446 0.46723 0.47109 0.47833 0.49337 0.51326 RFO step: Lambda=-1.98388161D-08. 1 2 3 0.00315903 0.00000259 0.00000000 0.00000115 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.67331 2.76237 2.64726 1.87849 2.68327 2.80078 2.67622 2.79831 2.81266 2.79412 2.78063 2.89103 2.98727 2.11714 2.67634 2.68466 2.90759 2.09207 2.11714 2.86822 2.09247 2.08962 2.67877 2.86837 2.09180 2.09182 2.08832 2.11590 2.08875 2.65391 2.07075 2.67748 2.68267 2.65077 2.06905 2.69149 2.66348 2.07030 2.66832 2.06809 2.69046 2.66812 2.06934 2.07849 2.09226 2.09244 2.09170 2.08063 2.08956 2.08053 2.08719 2.09193 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0.00034 0.00031 0.00028 0.00037 0.00034 0.00020 0.00029 0.00027 -0.00103 -0.00101 -0.00116 -0.00114 -0.00105 -0.00103 -0.00014 -0.00011 -0.00016 -0.00013 0.00187 0.00154 0.00182 0.00149 0.00204 0.00171 -0.00003 0.00000 -0.00003 0.00000 -0.00049 -0.00047 -0.00017 -0.00015 0.00046 0.00055 0.00014 0.00023 -0.00004 -0.00011 -0.00007 -0.00015 0.00014 0.00021 0.00011 0.00019 -0.00013 0.00001 -0.00016 -0.00001 0.00006 -0.00007 -0.00004 -0.00017 0.00020 0.00034 0.00005 0.00019 -0.00010 -0.00022 0.00003 -0.00010 2.67339 2.76248 2.64722 1.87848 2.68316 2.80081 2.67633 2.79837 2.81256 2.79406 2.78050 2.89102 2.98739 2.11711 2.67636 2.68463 2.90766 2.09208 2.11715 2.86820 2.09248 2.08959 2.67874 2.86831 2.09181 2.09182 2.08834 2.11591 2.08876 2.65395 2.07076 2.67750 2.68265 2.65085 2.06905 2.69146 2.66352 2.07029 2.66836 2.06810 2.69046 2.66811 2.06934 2.07850 2.09224 2.09242 2.09171 2.08062 2.08954 2.08053 2.08721 2.09193 2.05149 1.88742 1.98072 2.00506 2.04289 1.96799 1.97445 1.99091 1.91166 1.90923 1.93151 1.87180 1.84234 2.12854 2.06737 2.08645 1.92053 1.87519 1.96478 1.92347 1.90645 1.87262 1.90887 1.89366 1.92129 1.92997 1.92922 1.88039 2.07041 2.09224 2.11993 1.99046 1.88147 1.87290 1.92176 1.92644 1.86587 1.92633 1.97796 1.91632 1.87849 1.87806 1.88343 2.09808 2.08447 2.10063 2.10501 2.11400 2.06332 2.10451 2.10859 2.07006 2.21186 1.97256 2.09873 2.10207 2.09496 2.08603 2.11811 2.11000 2.05463 2.10883 2.07870 2.09560 2.06697 2.12309 2.09288 2.10404 2.11889 2.06024 2.13778 2.06585 2.07847 1.84290 1.93715 1.93654 1.91593 1.91592 1.91427 1.92156 1.84294 1.93456 1.91915 1.91692 1.92762 1.83966 1.93631 1.92083 1.93203 1.91749 1.91635 -0.02009 3.12920 -3.13664 1.07136 -1.06180 -3.12123 0.00292 1.95098 -1.21405 -1.08762 3.12470 1.03689 -1.08183 2.11025 3.09784 1.00577 -1.11868 0.27349 2.44910 -1.82261 2.60916 -1.49842 0.51306 -0.92570 -3.02006 1.20526 3.02468 0.93032 -1.12755 0.90604 -1.20222 2.97356 -3.00915 1.16578 -0.94163 0.26031 -2.92516 -1.90466 1.19305 2.37729 -0.80819 -1.20601 2.93755 0.93333 1.00371 -1.13592 -3.14013 3.02339 0.88376 -1.12045 -0.09791 3.08035 3.08804 -0.01689 -3.07723 0.06444 0.02157 -3.11995 1.04138 -1.06520 -3.11894 3.10623 0.99965 -1.05409 -1.12379 3.05281 0.99907 -0.54792 2.55640 1.53640 -1.64247 -2.66599 0.43833 -0.00430 3.13096 -3.10816 0.02710 -1.68287 1.41344 0.43458 -2.75230 2.49053 -0.69635 -3.13855 -0.00515 0.00297 3.13637 3.08894 -0.01961 -0.00866 -3.11721 -3.11318 0.01677 -0.01582 3.11413 -3.13822 0.02074 0.00957 -3.11466 -0.00587 3.11843 -3.14033 -0.01603 -3.12808 0.03653 -0.01851 -3.13709 0.01228 -3.12333 -3.11756 0.03002 0.03505 3.12580 -3.13032 -0.03957 3.10843 0.01557 -0.03894 -3.13180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.012648 0.003159 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.559426e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 18 18 19 19 20 21 21 23 23 23 24 24 24 25 25 25 16 23 17 41 20 24 22 25 6 8 12 7 11 26 10 13 9 27 28 10 29 30 15 14 31 32 33 34 35 16 36 18 19 17 37 17 20 38 21 39 22 22 40 42 43 44 45 46 47 48 49 50 1.4147 1.4618 1.4009 0.9941 1.4199 1.4821 1.4162 1.4808 1.4884 1.4786 1.4714 1.5299 1.5808 1.1203 1.4163 1.4207 1.5386 1.1071 1.1203 1.5178 1.1073 1.1058 1.4175 1.5179 1.1069 1.1069 1.1051 1.1197 1.1053 1.4044 1.0958 1.4169 1.4196 1.4027 1.0949 1.4243 1.4095 1.0956 1.412 1.0944 1.4237 1.4119 1.095 1.0999 1.1072 1.1073 1.1069 1.101 1.1057 1.101 1.1045 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 16 17 20 22 6 6 8 5 5 5 7 7 11 6 6 10 5 5 5 9 9 27 8 8 8 10 10 29 7 7 9 6 6 6 14 14 31 5 5 5 33 33 34 7 7 16 11 11 18 10 10 17 1 1 13 2 2 15 14 14 20 14 14 21 3 3 18 19 19 22 4 4 20 1 1 1 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 23 41 24 25 8 12 12 7 11 26 11 26 26 10 13 13 9 27 28 27 28 28 10 29 30 29 30 30 9 15 15 14 31 32 31 32 32 33 34 35 34 35 35 16 36 36 18 19 19 17 37 37 13 17 17 15 16 16 20 38 38 21 39 39 18 22 22 22 40 40 20 21 21 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.5455 108.1374 113.4773 114.8923 117.0297 112.7457 113.1161 114.0686 109.5276 109.3885 110.6644 107.2503 105.5653 121.9617 118.4471 119.544 110.0365 107.4401 112.5701 110.2072 109.2361 107.2941 109.3752 108.5024 110.0814 110.5792 110.5307 107.736 118.6339 119.8766 121.4551 114.0524 107.8037 107.313 110.0994 110.3758 106.9014 110.3715 113.3254 109.7965 107.6297 107.6064 107.9136 120.2114 119.4309 120.3577 120.6056 121.1271 118.219 120.5803 120.8112 118.6075 126.7321 113.0181 120.2484 120.4435 120.0285 119.5205 121.3584 120.8943 117.7214 120.8264 119.0939 120.0763 118.4309 121.6399 119.9158 120.5548 121.4033 118.0411 122.4939 118.3595 119.0842 105.5902 110.9926 110.9589 109.7726 109.7735 109.6778 110.1007 105.5935 110.8417 109.9607 109.8291 110.4428 105.4027 110.9441 110.0548 110.7004 109.8632 109.7976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 23 23 16 16 16 41 41 24 24 20 20 20 25 25 22 22 22 8 8 8 12 12 12 6 6 6 12 12 12 6 6 6 8 8 8 5 5 11 11 26 26 5 5 5 7 7 7 26 26 26 6 6 13 13 6 6 10 10 5 5 5 27 27 27 28 28 28 8 8 29 29 30 30 7 7 9 9 6 6 31 31 32 32 7 7 36 36 11 11 19 19 11 11 18 18 10 10 37 37 1 1 13 13 14 14 38 38 14 14 39 39 3 3 18 18 19 19 40 1 1 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 16 16 23 23 23 17 17 20 20 24 24 24 22 22 25 25 25 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 12 12 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 13 17 42 43 44 15 16 18 22 45 46 47 20 21 48 49 50 7 11 26 7 11 26 9 27 28 9 27 28 33 34 35 33 34 35 10 13 10 13 10 13 14 31 32 14 31 32 14 31 32 9 15 9 15 16 36 16 36 10 29 30 10 29 30 10 29 30 7 15 7 15 7 15 17 37 17 37 18 19 18 19 18 19 1 17 1 17 20 38 20 38 21 39 21 39 2 16 2 16 2 15 2 15 3 22 3 22 22 40 22 40 4 21 4 21 4 20 4 -1.1663 179.276 -179.695 61.4076 -60.8144 -178.8223 0.1735 111.7642 -69.5702 -62.307 179.0375 59.417 -61.9498 120.9508 177.4967 57.6267 -64.0948 15.783 140.4286 -104.3165 149.5554 -85.799 29.4559 -53.1152 -173.112 68.9821 173.2764 53.2796 -64.6263 51.9267 -68.8665 170.3892 -172.4499 66.7569 -53.9874 14.8425 -167.6687 -109.1943 68.2945 136.1347 -46.3765 -69.1479 168.2647 53.4337 57.4529 -65.1344 -179.9654 173.1785 50.5912 -64.2398 -5.6268 176.4754 176.9112 -0.9866 -176.3006 3.7039 1.2506 -178.745 59.6526 -61.0509 -178.7202 177.9582 57.2546 -60.4147 -64.4001 174.8963 57.2271 -31.3343 146.5288 88.0959 -94.041 -152.6901 25.173 -0.2382 179.397 -178.0752 1.56 -96.5284 80.8957 24.795 -157.7808 142.5803 -39.9956 -179.8239 -0.295 0.1716 179.7004 177.0115 -1.0966 -0.4861 -178.5942 -178.3981 0.9292 -0.9141 178.4132 -179.8045 1.1946 0.5523 -178.4485 -0.3443 178.6608 -179.934 -0.9289 -179.2179 2.0928 -1.0519 -179.7412 0.7002 -178.9497 -178.6205 1.7296 1.9968 179.0759 -179.3571 -2.278 178.1054 0.9049 -2.2332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:12,25,23,24,19,21,9,8,11,18,15,13,14,10,7,6,17,22,16,20,5,2,4,1,3/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:50OOOONCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s7s9;s6;s5;s7;s11;s10;s1s13;s2s15s16;s14;s14;s3s18;s19;s4s20s21;s1;s3;s4;s6;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s15;s18;s19;s21;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721763 0.000000 5.947384 5.622641 0.000000 8.237935 7.388509 2.930330 0.000000 6.239804 6.498944 6.412680 6.533319 0.000000 4.976806 5.683105 5.685003 6.465128 1.504548 0.000000 3.719173 4.167716 5.123774 6.273562 2.561785 1.516319 0.000000 6.332847 6.006403 6.638898 6.538608 1.497476 2.537505 2.815184 0.000000 5.672172 4.894478 5.479335 5.470647 2.494500 2.899257 2.492892 1.534110 0.000000 4.174711 3.648019 4.988551 5.776009 2.941626 2.548486 1.408774 2.476774 1.497880 0.000000 5.498195 6.344736 4.887771 5.695885 2.459813 1.557918 2.516884 3.653118 3.747632 3.464929 0.000000 7.128649 7.648170 7.819336 7.907275 1.494672 2.468637 3.690607 2.446247 3.809021 4.237708 3.388474 0.000000 2.463406 3.696779 5.261585 6.990213 3.826123 2.513659 1.403066 4.167847 3.789432 2.435027 3.198582 4.745003 0.000000 5.805459 6.136004 3.664909 4.193585 3.087101 2.559401 2.958337 3.867331 3.470669 3.373369 1.502617 4.335791 3.749900 0.000000 3.664334 2.372214 4.989646 6.057593 4.335421 3.838677 2.445431 3.707061 2.522270 1.400793 4.645479 5.584178 2.831832 4.390528 0.000000 1.393525 2.430319 5.242746 7.210104 4.961394 3.792460 2.411328 4.984899 4.284290 2.787033 4.426199 5.964023 1.392340 4.663200 2.440660 0.000000 2.368316 1.369439 5.103638 6.772498 5.169610 4.313895 2.798423 4.803200 3.791668 2.407386 5.027010 6.320576 2.439463 4.934279 1.396843 1.415708 0.000000 5.206349 5.453826 2.372938 3.727612 4.228335 3.429289 3.244870 4.773625 3.987818 3.525187 2.516513 5.551691 3.647888 1.402777 4.132421 4.212659 4.428405 0.000000 7.039952 7.006628 4.181968 3.662275 3.235856 3.352642 3.906211 3.826301 3.509617 3.968517 2.521410 4.434436 4.942349 1.405344 5.030622 5.811170 5.848839 2.429520 0.000000 6.035968 5.780708 1.391041 2.462857 5.206095 4.647972 4.336937 5.502783 4.478017 4.228110 3.798923 6.603358 4.787795 2.421649 4.581258 5.081758 4.982594 1.398381 2.793233 0.000000 7.685789 7.281194 3.726081 2.380041 4.448256 4.601170 4.865159 4.719639 4.078039 4.622465 3.807798 5.702761 5.846171 2.434034 5.424612 6.482449 6.295684 2.815426 1.395209 2.434022 0.000000 7.249372 6.724547 2.462792 1.391736 5.305236 5.137135 5.048225 5.490474 4.531473 4.740190 4.307008 6.674550 5.785119 2.804443 5.225513 6.171868 5.914849 2.436940 2.415891 1.411402 1.400249 0.000000 1.451582 3.783915 5.622681 8.213998 6.818111 5.412559 4.370377 7.155629 6.492501 5.026898 5.551146 7.715625 3.051479 5.828295 4.672588 2.390771 3.456936 5.060592 7.163128 5.885638 7.777363 7.223698 0.000000 6.106905 5.151627 1.454839 3.064790 7.001908 6.389299 5.578178 6.921894 5.559718 5.103105 5.874620 8.474022 5.738369 4.634102 4.765509 5.424069 4.925847 3.430192 5.000537 2.384260 4.366033 3.059851 5.991645 0.000000 8.925009 8.266840 3.091793 1.454199 7.673780 7.458699 7.300521 7.837901 6.803738 6.959741 6.481447 9.010206 7.850131 5.013276 7.191765 8.041668 7.724393 4.375275 4.624340 3.071672 3.424584 2.382575 8.682549 3.396525 0.000000 4.993051 6.127912 6.551357 7.528629 2.163504 1.126361 2.139508 3.253457 3.853796 3.365673 2.169361 2.449022 2.644674 3.484640 4.534554 4.006120 4.780891 4.290184 4.345742 5.597775 5.647337 6.177920 5.398062 7.310874 8.456550 0.000000 7.424433 6.936224 7.199889 6.644065 2.106055 3.441829 3.884944 1.113149 2.178268 3.443842 4.335506 2.722898 5.259168 4.403240 4.593797 6.064036 5.791119 5.414122 4.003053 5.986721 4.763342 5.713682 8.231901 7.451157 7.983703 4.145682 0.000000 6.218992 5.912375 7.423980 7.524464 2.185344 2.986728 3.058188 1.112492 2.175670 2.751351 4.363800 2.654312 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2.614747 5.012587 5.429838 5.826783 5.415410 4.980711 5.598889 4.748440 5.814887 6.838798 3.461570 6.429899 7.521713 7.335335 3.908244 2.191862 3.427100 1.095048 2.155523 9.267741 5.146786 3.710271 6.456042 5.323461 6.528783 3.917935 5.638315 5.579333 4.864375 5.768212 6.897809 5.731147 7.296290 6.624126 5.003043 2.531241 0.000000 2.118151 0.994053 6.069243 8.207242 7.087758 6.137614 4.641375 6.801443 5.773993 4.403272 6.716848 8.357934 3.838703 6.689800 3.240483 2.440173 1.953856 5.963092 7.700247 6.377753 8.047598 7.462569 3.513725 5.553149 8.939027 6.454434 7.788473 6.684632 6.263454 5.881350 6.441249 7.797432 8.790892 8.400708 9.135543 4.550253 3.607996 5.317124 8.396870 8.969652 0.000000 2.052017 4.532328 7.052772 9.679894 7.788405 6.398662 5.419160 8.131631 7.641675 6.135720 6.591908 8.687033 4.007118 7.085020 5.712020 3.342014 4.418719 6.438368 8.448431 7.310687 9.143914 8.654908 1.099891 7.274125 10.101163 6.217250 9.234994 7.964174 8.122112 8.172547 5.786451 7.482517 8.743245 8.570119 9.715023 3.735732 6.571772 5.414161 9.081188 10.215941 3.723483 0.000000 2.126559 4.673775 7.185107 9.496198 6.434434 5.064240 4.279857 6.845028 6.637923 5.217463 5.472147 7.171750 2.916304 6.271891 5.132057 2.777430 4.091038 5.975238 7.612738 7.085760 8.524995 8.310663 1.107176 7.535871 10.091991 4.681078 7.946237 6.580165 7.231227 7.240499 4.726151 6.266296 7.245256 6.937471 8.224814 2.423932 6.117201 5.069134 8.068124 9.565039 4.141121 1.805413 0.000000 2.126215 4.658798 5.765924 8.304858 6.497008 5.040916 4.281242 7.072312 6.657756 5.220077 4.960855 7.381557 2.922029 5.453668 5.130828 2.772725 4.080565 4.851007 6.853668 5.849572 7.602912 7.185872 1.107272 6.269048 8.707536 4.936812 8.148429 7.091946 6.990733 7.375664 4.082218 5.828659 7.306143 7.413505 8.415876 2.443884 6.120017 3.809852 7.491994 8.687958 4.126974 1.805502 1.810391 0.000000 5.038686 4.109511 2.132940 3.856627 6.376045 5.772800 4.783513 6.352067 5.013564 4.301168 5.540329 7.801087 4.837820 4.493855 3.812600 4.407512 3.859418 3.366907 4.994891 2.722959 4.602051 3.534320 6.012668 1.106881 4.498585 6.680128 7.015162 6.968905 4.601472 5.379147 5.624288 6.528945 8.019565 8.429912 8.313040 5.589465 3.936038 3.395250 5.991776 5.403806 4.549753 6.587378 6.786316 5.698022 0.000000 6.151114 5.469566 2.070314 3.975521 7.934371 7.262192 6.390547 8.051044 6.759811 6.064453 6.745343 9.303923 6.281527 5.591707 5.582766 5.817048 5.436948 4.286714 6.047280 3.328061 5.420008 4.083102 6.936936 1.101020 4.013042 8.136168 8.676973 8.718714 6.243384 7.148359 6.693044 7.662190 9.387067 9.990465 9.818323 6.864374 5.690149 4.246763 7.118196 6.144517 5.704721 7.332738 7.848359 6.481708 1.808176 0.000000 6.814201 5.834114 2.141375 2.524050 7.094738 6.742911 6.037527 7.101348 5.797117 5.492123 6.287770 8.454133 6.337389 4.944944 5.236562 6.112380 5.554695 3.927299 5.005385 2.711833 4.132067 2.871197 7.705824 1.105748 3.057964 7.756563 7.543930 7.899970 5.080469 6.133860 6.533121 7.110548 8.608962 9.247421 8.794515 7.037774 5.192727 4.331058 6.009533 4.674694 6.332204 8.297483 8.461577 7.271650 1.810585 1.812559 0.000000 9.689414 9.095159 3.898147 2.066624 8.644342 8.519827 8.340722 8.940245 7.956497 8.015472 7.618539 9.720192 8.814351 6.114094 8.169536 8.946292 8.625118 5.422088 5.644926 4.063335 4.345506 3.333919 10.310823 4.047963 1.100967 9.543715 9.110795 9.946734 6.967468 8.426887 7.962097 8.063423 9.619656 10.717710 9.861451 9.295974 8.194849 6.122612 6.494029 4.340811 9.554017 10.948823 11.012754 9.634197 5.018485 4.361249 3.346640 0.000000 8.260779 8.029160 2.374756 2.140548 7.925988 7.516670 7.275752 8.381523 7.415262 7.169060 6.506966 9.039003 7.529357 5.082660 7.301725 7.648729 7.529154 4.128578 5.012853 2.829947 4.001578 2.721140 8.748812 2.975104 1.104491 8.458608 8.753313 9.317643 6.549655 8.027016 6.648117 7.049798 8.863408 9.963370 9.373897 7.903505 7.523314 4.636425 6.010975 4.436945 8.351761 9.346994 9.487849 8.005924 4.004141 3.233822 2.767296 1.814304 0.000000 9.418372 9.277892 3.717618 2.131312 7.860654 7.688250 7.783384 8.430888 7.695080 7.734904 6.558784 8.772466 8.262957 5.126318 8.150660 8.643735 8.583579 4.615829 4.652442 3.495764 3.520963 2.756596 9.828646 4.476408 1.107002 8.634383 8.619351 9.466674 6.711401 8.365963 6.873997 6.836997 8.496584 9.795543 8.954804 8.570185 8.390359 5.376400 5.451588 3.609418 9.674304 10.539788 10.434139 9.034141 5.371235 4.950321 4.081873 1.807153 1.809306 0.000000 0.2533525 0.1791079 0.1312625 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 291 291 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 17637 LenP2D= 54739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.34D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1130.84788103489 -1130.94113881193 -0.093257777046 -1131.14673213680 -0.205593324871 -1130.57155043737 0.575181699431 -1131.16538085718 -0.593830419804 -1131.22906345153 -0.063682594347 -1131.22938721657 -0.000323765043 -1131.22940610361 -0.000018887040 -1131.22941453396 -0.000008430356 -1131.22930429464 0.000110239320 -1131.22930865321 -0.000004358563 -1131.22930796605 0.000000687153 -1131.22930881916 -0.000000853102 -1131.22930882854 -0.000000009381 -1131.22930882953 -0.000000000992 -1131.22930882960 -0.000000000072 -1131.22930882959 0.000000000014 -1131.22930883 17 1.126718349023e+03 -7.287089503377e+03 2.705535197540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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. -7.64079220e-02 -1.16311986e-01 8.17467108e-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 47 48 49 50 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 1 1 1 1 -0.011002029 -0.005897585 -0.005199270 -0.015356614 -0.025311182 -0.003639847 0.004102332 -0.006812642 0.007603466 -0.000222146 -0.000793652 -0.010293613 -0.018316966 0.007509792 -0.005678607 0.000625315 0.006946628 0.006594544 -0.000509602 0.008035619 0.001366923 0.012299300 0.004282872 0.000036109 0.010855577 0.003190811 -0.005640813 0.002192925 0.001313573 -0.005371107 0.000888504 0.003118334 0.014424417 0.018022816 -0.004509459 -0.000248826 0.000148610 0.000618290 -0.000296784 -0.005046260 0.004131984 0.008850115 0.000438977 0.001285273 0.003901577 0.001716988 0.004610763 -0.010987832 0.003862564 0.007173903 0.001695279 0.003395130 0.004138688 -0.000443928 0.001707961 0.010402427 0.001677739 -0.001720920 0.003794531 0.008333532 0.000563939 0.001929461 -0.002077581 -0.003647884 0.008205518 -0.004253182 -0.012381340 -0.005358210 0.001749802 0.001763946 -0.009452967 0.002278385 0.003203962 -0.005130282 -0.008948512 0.004848280 -0.000540693 -0.005413499 -0.002403786 -0.001384584 0.001481912 -0.003691014 -0.000444278 0.000927529 -0.004609665 0.004718431 -0.000203721 -0.002485830 -0.000280805 0.000943730 -0.000645818 -0.001788736 -0.000525936 -0.003273795 -0.000035933 -0.002157329 -0.000223606 0.000028409 0.002832354 -0.009788828 -0.001589226 -0.001053701 0.000387120 0.001468607 -0.001949450 -0.001241892 0.002151629 0.005297540 0.000170965 -0.000631764 -0.004018734 -0.001742307 -0.002868277 0.002406488 -0.000483847 0.001922660 0.001688337 0.003091730 0.000237468 -0.002788361 0.004022374 0.006712946 -0.003639322 0.002450822 -0.005055055 0.007932648 0.002886045 0.001527273 0.008349123 0.007708029 -0.004552532 0.000749691 -0.006942108 -0.000029714 -0.005594413 -0.001958161 -0.006537790 -0.007121146 0.001546180 -0.000447998 -0.006118610 0.007306636 -0.006255983 0.002148416 0.000560821 -0.005082202 0.004331577 0.006926573 0.001335662 0.006062890 0.025311182 0.005790423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.24838636609 -1131.24840342755 -0.000017061459 -1131.24840334653 0.000000081020 -1131.24840351434 -0.000000167810 -1131.24840352339 -0.000000009054 -1131.24840352581 -0.000000002416 -1131.24840352598 -0.000000000170 -1131.24840352598 0.000000000000 -1131.24840353 8 1.125696257556e+03 -7.212732256355e+03 2.669037511452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13228 0.85946 0.93623 0.90549 1.25792 1.16352 1.01853 0.44315 0.38431 0.22215 1.13230 0.85945 0.94776 0.89977 1.22898 1.05959 1.16774 0.44896 0.29768 0.39221 1.13234 0.85941 0.94020 0.91938 1.33065 1.00756 1.08548 0.47453 0.25040 0.31269 1.13233 0.85941 0.94074 0.91501 1.09820 1.19624 1.13032 0.28948 0.34289 0.39546 1.15931 0.83098 0.82075 0.75133 1.22515 0.89967 0.90628 0.40625 0.07546 0.03987 1.17439 0.81396 0.72493 0.66058 0.87704 0.83813 0.86517 0.12105 0.03754 0.07158 1.17432 0.81380 0.74377 0.46882 0.82263 0.86881 0.91166 0.13767 -0.05131 -0.25931 1.17435 0.81423 0.73214 0.62794 0.91628 0.90847 0.79896 0.23439 0.13686 0.06437 1.17422 0.81411 0.72013 0.69273 0.93045 0.85650 0.90260 0.21130 0.09032 0.18218 1.17436 0.81382 0.74992 0.43095 0.80450 0.87913 0.90824 0.12632 -0.03811 -0.25157 1.17430 0.81404 0.72358 0.69004 0.86707 0.91575 0.88054 0.12244 0.24350 0.18234 1.17429 0.81431 0.73418 0.69323 0.93492 0.82698 0.91653 0.22834 0.12316 0.19824 1.17427 0.81397 0.73918 0.56677 0.84050 0.88077 0.93087 0.23307 0.15721 0.22077 1.17439 0.81395 0.75484 0.38803 0.85397 0.90795 0.82153 -0.02542 -0.29070 0.02444 1.17430 0.81402 0.74408 0.57004 0.82464 0.88111 0.93710 0.23648 0.17800 0.22126 1.17436 0.81394 0.76283 0.32685 0.83618 0.82951 0.89192 0.16683 0.07641 -0.07072 1.17439 0.81395 0.76757 0.34078 0.83939 0.81420 0.89737 0.15176 0.04332 0.02588 1.17436 0.81391 0.74919 0.57708 0.86340 0.92564 0.83520 0.21129 0.14188 0.24982 1.17439 0.81401 0.75123 0.56868 0.85340 0.94251 0.81642 0.10536 0.20106 0.17827 1.17441 0.81391 0.76390 0.34383 0.89745 0.75556 0.88741 0.05175 -0.02718 0.11586 1.17437 0.81404 0.74950 0.55181 0.87968 0.90609 0.83580 0.16573 0.05890 0.21414 1.17442 0.81394 0.76404 0.36331 0.81309 0.91945 0.80676 0.09452 -0.05837 0.13224 1.17435 0.81431 0.74873 0.68485 0.96664 0.97795 0.68752 0.19527 0.21527 0.05695 1.17438 0.81430 0.74599 0.69921 0.94930 0.92892 0.74637 0.19397 0.18836 0.09288 1.17437 0.81432 0.74652 0.69504 0.84998 0.85908 0.91720 0.13923 0.15185 0.18292 0.51476 0.28203 0.51664 0.26983 0.51170 0.29448 0.50826 0.24458 0.51296 0.27275 0.51509 0.27811 0.51390 0.27640 0.51490 0.26405 0.50921 0.29386 0.51340 0.25929 0.51585 0.23483 0.51195 0.22707 0.51244 0.23772 0.51484 0.24117 0.51207 0.24310 0.47306 0.14894 0.51283 0.24397 0.51167 0.26355 0.51148 0.26337 0.51174 0.25292 0.51453 0.26120 0.51034 0.24307 0.51447 0.26028 0.50905 0.23508 0.51294 0.26825 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H H H -0.323036 -0.434434 -0.312656 -0.300089 -0.115056 -0.184371 0.369144 -0.407991 -0.574541 0.402447 -0.613600 -0.644170 -0.557376 0.577013 -0.581037 0.191885 0.131393 -0.541779 -0.405337 0.223081 -0.350044 0.176595 -0.521852 -0.533677 -0.530518 0.203205 0.213527 0.193820 0.247161 0.214285 0.206801 0.209695 0.221052 0.196930 0.227317 0.249324 0.260978 0.249839 0.243988 0.244825 0.378003 0.243198 0.224778 0.225153 0.235341 0.224262 0.246587 0.225254 0.255866 0.218815 0.00000 -6.01957421e-01 3.13102319e-01 1.16631999e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5300 0.7958 2.9645 3.4297 -143.9950 -134.6280 -142.5446 0.1259 -12.6923 -3.3552 -3.6058 5.7612 -2.1554 0.1259 -12.6923 -3.3552 0.2625 10.7990 42.5332 -11.9445 -41.3874 50.9063 -43.1918 3.8788 6.6309 35.3352 -5624.8325 -3848.5529 -1509.3213 67.3268 115.0088 175.5940 -97.0162 194.2759 -191.7004 -1516.6823 -1268.3019 -910.0060 -105.8167 -24.1411 61.4839 0 -1131.2484035 8.83E-9 7.99E-6 -2.6807958,4.2832944,-1.6024986,0.0936078,-9.4364456,-2.4944735 C01 [X(C20H25N1O4)] -0.6019574 0.3131023 1.16632 @ 0.000004926 0.000020336 -0.000002232 0.000006644 0.000015317 0.000002827 0.000005296 0.000013324 -0.000002532 -0.000003386 -0.000019700 -0.000010816 -0.000033605 0.000002515 0.000023236 0.000012206 0.000024514 -0.000017688 -0.000012192 -0.000005481 0.000004680 0.000010809 0.000001454 -0.000014641 0.000005824 -0.000001264 0.000006962 0.000009783 -0.000004457 -0.000010437 0.000010436 -0.000005961 0.000001264 0.000001036 -0.000004348 -0.000011073 -0.000001421 -0.000008924 -0.000009043 -0.000006409 -0.000007023 0.000006712 -0.000000952 0.000003649 0.000002498 -0.000006795 -0.000008764 0.000023004 -0.000005649 -0.000011045 -0.000024609 0.000002635 0.000000602 -0.000008317 -0.000004582 -0.000001390 -0.000001367 -0.000010932 -0.000021494 0.000002752 0.000006657 -0.000003196 0.000003724 0.000001863 0.000019630 0.000010114 -0.000006485 0.000006898 -0.000005476 -0.000000026 -0.000002194 0.000000685 0.000001771 0.000003805 0.000010168 0.000012501 -0.000003071 0.000000177 0.000006072 -0.000001514 -0.000001618 0.000000647 -0.000002574 -0.000003136 0.000005080 -0.000004461 0.000001127 0.000002536 0.000001959 -0.000001031 -0.000008838 -0.000000215 -0.000001646 -0.000002538 0.000007069 -0.000008949 0.000004485 -0.000003686 -0.000000842 0.000002050 -0.000000536 -0.000004946 0.000002170 -0.000002157 -0.000004410 -0.000004924 0.000004664 0.000006181 0.000000448 -0.000001694 -0.000002033 -0.000003030 0.000001142 0.000003487 0.000004644 0.000002329 0.000001341 0.000000389 -0.000001053 0.000000404 -0.000000386 0.000000236 0.000004825 0.000000416 -0.000000283 0.000002326 0.000001267 0.000001994 -0.000002502 -0.000002097 0.000002847 0.000000288 -0.000002360 -0.000000398 0.000003569 -0.000001050 0.000001198 0.000007890 0.000001613 -0.000000893 0.000005615 -0.000002190 -0.000001900 0.000004676 -0.000004631 -0.000004316 0.000003607 0.000000276 -0.000001489 0.000005203 318.2182999999998 AuxInfo=1/0/N:12,25,23,24,19,21,9,8,11,18,15,13,14,10,7,6,17,22,16,20,5,2,4,1,3/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:50OOOONCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s7s9;s6;s5;s7;s11;s10;s1s13;s2s15s16;s14;s14;s3s18;s19;s4s20s21;s1;s3;s4;s6;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s15;s18;s19;s21;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000276148 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:12,25,23,24,19,21,9,8,11,18,15,13,14,10,7,6,17,22,16,20,5,2,4,1,3/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:50OOOONCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s7s9;s6;s5;s7;s11;s10;s1s13;s2s15s16;s14;s14;s3s18;s19;s4s20s21;s1;s3;s4;s6;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s15;s18;s19;s21;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31211.inp" -scrdir="/scratch/" chk=000276148-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 000276148 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000052 0.073998 0.024501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.134660e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2286.7501238530 300 700 300 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:12,25,23,24,19,21,9,8,11,18,15,13,14,10,7,6,17,22,16,20,5,2,4,1,3/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:50OOOONCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s7s9;s6;s5;s7;s11;s10;s1s13;s2s15s16;s14;s14;s3s18;s19;s4s20s21;s1;s3;s4;s6;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s15;s18;s19;s21;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.679969 0.000000 5.887301 5.808287 0.000000 8.244408 7.663752 2.929720 0.000000 6.300136 6.552888 6.468169 6.605085 0.000000 5.054640 5.765242 5.781844 6.558316 1.488394 0.000000 3.790732 4.237597 5.257882 6.421370 2.532409 1.529866 0.000000 6.419971 6.124141 6.884620 6.875008 1.478582 2.530170 2.810198 0.000000 5.750315 4.994137 5.845878 5.931164 2.472346 2.956457 2.523826 1.538629 0.000000 4.233646 3.731703 5.235559 6.072004 2.909652 2.576848 1.416255 2.494110 1.517796 0.000000 5.482756 6.433110 4.978015 5.789627 2.507419 1.580793 2.558570 3.769465 3.971614 3.584825 0.000000 7.391864 7.877660 7.719794 7.717458 1.471449 2.464558 3.774937 2.461641 3.805332 4.310174 3.232786 0.000000 2.519916 3.729633 5.305873 7.054803 3.826269 2.535624 1.420664 4.182926 3.831375 2.451181 3.166009 4.896289 0.000000 5.802980 6.307084 3.743328 4.272551 3.127033 2.599759 3.056019 4.086344 3.833844 3.597035 1.517875 4.123783 3.755232 0.000000 3.672108 2.433393 5.242504 6.387679 4.325078 3.870155 2.452617 3.762833 2.560981 1.417545 4.744172 5.708325 2.822988 4.598204 0.000000 1.414657 2.447024 5.307882 7.318740 4.977315 3.833772 2.449182 5.033745 4.342718 2.825869 4.426268 6.152132 1.404388 4.712200 2.442345 0.000000 2.367598 1.400867 5.268673 6.997430 5.184559 4.364712 2.836741 4.870417 3.847770 2.449550 5.089474 6.501379 2.452774 5.074106 1.402729 1.424275 0.000000 5.198898 5.661202 2.430722 3.764963 4.277752 3.505131 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7.888735 2.170938 2.919993 3.017278 1.120344 2.181376 2.770282 4.392140 2.807732 4.205667 4.942111 3.859018 4.983121 4.848310 5.788498 5.105902 6.634738 6.065424 6.779138 6.945382 7.750455 9.194506 3.207325 1.793938 0.000000 6.255792 5.477829 5.226895 4.929938 2.713648 3.264224 3.036436 2.162125 1.107287 2.170549 3.863852 4.047670 4.332503 3.343369 3.117481 4.866064 4.374649 3.881956 3.096912 4.176038 3.478646 4.016274 7.130380 5.182581 6.318646 4.298902 2.483084 3.088346 0.000000 6.200452 5.006517 6.505634 6.462383 3.431157 3.993023 3.403463 2.181393 1.105778 2.168795 5.073505 4.627462 4.579699 4.885538 2.695504 4.844334 4.074751 5.312271 4.841341 5.667183 5.251804 5.663521 7.242669 6.186636 7.863340 4.779489 2.527009 2.498086 1.787406 0.000000 4.951329 6.320612 4.963490 6.272354 3.437192 2.189576 2.817506 4.637031 4.746650 4.042808 1.106931 4.079009 2.891284 2.164263 5.003864 4.122172 5.041043 2.669942 3.438647 4.069032 4.609172 4.871914 4.762788 5.943124 6.903243 2.399824 5.457822 5.105711 4.732565 5.818601 0.000000 6.497546 7.510914 5.791025 6.273529 2.667468 2.183050 3.492025 4.107270 4.617731 4.483989 1.106943 2.885874 4.150364 2.167782 5.735868 5.468339 6.150661 3.385664 2.752439 4.582369 4.129648 4.885053 6.426605 6.768232 7.032904 2.485564 4.635540 4.743325 4.462043 5.713053 1.778505 0.000000 7.628152 8.390071 7.648397 7.697207 2.125674 2.667638 4.164933 3.413615 4.587029 4.924714 2.910804 1.105092 5.126608 3.920745 6.324983 6.472376 6.991370 5.267353 3.978804 6.355608 5.334318 6.392369 7.655748 8.405443 8.678166 2.610913 3.618371 3.836262 4.675267 5.512706 3.676501 2.228259 0.000000 7.368124 7.973586 8.485566 8.701672 2.173375 2.850445 4.007595 2.833593 4.264739 4.615611 3.879584 1.119684 4.971679 4.967175 5.933086 6.205045 6.624626 6.169814 5.152626 7.282945 6.449743 7.417868 7.503737 9.015413 9.820508 2.504646 3.108288 2.722643 4.744994 4.972155 4.533732 3.604645 1.795666 0.000000 8.328784 8.573089 8.252957 7.867077 2.118621 3.412228 4.615458 2.674812 4.065775 4.896669 4.082607 1.105316 5.844821 4.715985 6.282353 7.034891 7.228336 6.050976 4.392092 6.921320 5.532529 6.711363 8.620307 8.766864 9.043104 3.607931 2.365890 3.110562 4.189895 4.743822 5.025817 3.663738 1.783785 1.799096 0.000000 2.810579 4.618363 5.729998 7.593969 4.161038 2.717097 2.179205 4.798932 4.700919 3.441251 3.079593 4.985719 1.095792 3.962854 3.918719 2.174534 3.448735 3.966556 5.263085 5.238857 6.288480 6.294297 2.640964 6.268578 8.325198 2.531726 5.868855 4.794438 5.154899 5.527255 2.490316 3.929093 5.019471 4.985024 6.026490 0.000000 4.520593 2.648291 5.630385 6.475286 4.971801 4.763257 3.450341 4.155638 2.793132 2.190480 5.639148 6.354666 3.917637 5.326074 1.094895 3.428145 2.153412 5.100183 5.752478 5.322773 5.976747 5.789631 5.841147 4.977368 7.668799 5.485146 4.866940 4.261471 3.264029 2.513989 5.994001 6.593122 7.057900 6.608863 6.783844 5.013317 0.000000 4.339808 5.179304 2.610121 4.636234 4.704846 3.631513 3.283054 5.439395 4.805696 3.898312 2.776522 5.828606 3.143846 2.191292 4.309110 3.635504 4.190865 1.095554 3.438840 2.150204 3.908450 3.430624 4.561924 3.588863 5.122460 4.304911 6.259353 6.056422 4.528276 5.720768 2.471049 3.719104 5.666932 6.429542 6.600472 3.298521 5.133906 0.000000 7.682897 7.853420 5.335245 4.604126 2.870992 3.370638 4.288873 3.767780 3.961550 4.511586 2.757871 3.426375 5.396846 2.173437 5.733994 6.440729 6.586650 3.425402 1.094385 3.916075 2.177225 3.442432 8.031163 6.077860 5.626759 4.240722 3.816990 4.810389 3.262584 4.905681 3.779621 2.585549 3.249377 4.520009 3.517169 5.655113 6.237537 4.346872 0.000000 8.701867 8.341214 4.633562 2.614747 5.012587 5.429837 5.826782 5.415409 4.980710 5.598889 4.748439 5.814887 6.838798 3.461570 6.429899 7.521712 7.335335 3.908243 2.191862 3.427100 1.095048 2.155523 9.267741 5.146786 3.710271 6.456042 5.323460 6.528783 3.917934 5.638315 5.579332 4.864374 5.768212 6.897808 5.731146 7.296290 6.624126 5.003043 2.531241 0.000000 2.118152 0.994052 6.069243 8.207241 7.087758 6.137614 4.641375 6.801443 5.773993 4.403272 6.716848 8.357934 3.838703 6.689800 3.240484 2.440173 1.953856 5.963092 7.700247 6.377752 8.047598 7.462569 3.513725 5.553148 8.939026 6.454434 7.788473 6.684632 6.263454 5.881350 6.441249 7.797432 8.790892 8.400708 9.135542 4.550254 3.607995 5.317124 8.396870 8.969651 0.000000 2.052017 4.532327 7.052772 9.679893 7.788405 6.398661 5.419160 8.131630 7.641675 6.135719 6.591907 8.687033 4.007117 7.085020 5.712020 3.342014 4.418719 6.438368 8.448430 7.310687 9.143913 8.654908 1.099890 7.274125 10.101162 6.217249 9.234994 7.964173 8.122111 8.172546 5.786451 7.482517 8.743245 8.570119 9.715023 3.735731 6.571772 5.414161 9.081188 10.215940 3.723483 0.000000 2.126559 4.673775 7.185107 9.496198 6.434434 5.064240 4.279858 6.845027 6.637923 5.217462 5.472147 7.171750 2.916303 6.271891 5.132057 2.777430 4.091038 5.975239 7.612738 7.085760 8.524995 8.310664 1.107177 7.535870 10.091991 4.681078 7.946237 6.580165 7.231227 7.240498 4.726150 6.266296 7.245255 6.937471 8.224813 2.423932 6.117201 5.069135 8.068124 9.565039 4.141121 1.805413 0.000000 2.126215 4.658797 5.765923 8.304858 6.497008 5.040916 4.281243 7.072312 6.657756 5.220077 4.960855 7.381557 2.922028 5.453668 5.130828 2.772725 4.080565 4.851007 6.853667 5.849571 7.602912 7.185872 1.107273 6.269047 8.707535 4.936813 8.148429 7.091946 6.990733 7.375664 4.082218 5.828660 7.306143 7.413506 8.415876 2.443885 6.120017 3.809852 7.491994 8.687958 4.126974 1.805502 1.810392 0.000000 5.038687 4.109511 2.132940 3.856627 6.376045 5.772800 4.783513 6.352067 5.013564 4.301169 5.540329 7.801088 4.837820 4.493855 3.812601 4.407512 3.859418 3.366906 4.994890 2.722959 4.602051 3.534321 6.012669 1.106880 4.498584 6.680128 7.015162 6.968906 4.601472 5.379148 5.624288 6.528945 8.019565 8.429912 8.313040 5.589466 3.936038 3.395250 5.991776 5.403806 4.549753 6.587378 6.786316 5.698021 0.000000 6.151115 5.469566 2.070315 3.975521 7.934372 7.262192 6.390547 8.051044 6.759810 6.064454 6.745343 9.303923 6.281527 5.591708 5.582767 5.817048 5.436948 4.286714 6.047280 3.328061 5.420008 4.083103 6.936936 1.101020 4.013042 8.136169 8.676973 8.718714 6.243384 7.148359 6.693044 7.662190 9.387068 9.990465 9.818323 6.864375 5.690149 4.246764 7.118196 6.144517 5.704721 7.332738 7.848360 6.481708 1.808176 0.000000 6.814200 5.834114 2.141375 2.524050 7.094738 6.742910 6.037527 7.101347 5.797116 5.492123 6.287770 8.454133 6.337389 4.944944 5.236561 6.112379 5.554694 3.927299 5.005384 2.711833 4.132067 2.871198 7.705823 1.105748 3.057963 7.756563 7.543930 7.899970 5.080468 6.133860 6.533120 7.110548 8.608962 9.247421 8.794515 7.037774 5.192727 4.331057 6.009533 4.674694 6.332203 8.297482 8.461576 7.271650 1.810584 1.812558 0.000000 9.689413 9.095158 3.898146 2.066623 8.644342 8.519826 8.340721 8.940244 7.956496 8.015471 7.618538 9.720192 8.814351 6.114094 8.169536 8.946291 8.625117 5.422086 5.644926 4.063335 4.345505 3.333918 10.310822 4.047963 1.100966 9.543715 9.110794 9.946733 6.967468 8.426887 7.962096 8.063422 9.619656 10.717709 9.861450 9.295974 8.194849 6.122611 6.494029 4.340810 9.554016 10.948822 11.012754 9.634196 5.018484 4.361249 3.346640 0.000000 8.260779 8.029160 2.374756 2.140548 7.925988 7.516669 7.275752 8.381523 7.415262 7.169060 6.506965 9.039003 7.529357 5.082660 7.301725 7.648730 7.529154 4.128578 5.012853 2.829948 4.001578 2.721140 8.748813 2.975105 1.104491 8.458609 8.753313 9.317643 6.549655 8.027016 6.648117 7.049798 8.863408 9.963370 9.373897 7.903505 7.523314 4.636425 6.010975 4.436945 8.351761 9.346994 9.487849 8.005924 4.004141 3.233822 2.767297 1.814304 0.000000 9.418372 9.277892 3.717618 2.131312 7.860654 7.688250 7.783384 8.430889 7.695080 7.734905 6.558784 8.772467 8.262957 5.126318 8.150660 8.643735 8.583579 4.615828 4.652442 3.495764 3.520963 2.756597 9.828646 4.476408 1.107003 8.634384 8.619352 9.466674 6.711401 8.365964 6.873998 6.836997 8.496584 9.795543 8.954804 8.570185 8.390360 5.376400 5.451589 3.609419 9.674304 10.539788 10.434139 9.034141 5.371235 4.950322 4.081874 1.807152 1.809305 0.000000 C20H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:12,25,23,24,19,21,9,8,11,18,15,13,14,10,7,6,17,22,16,20,5,2,4,1,3/CRV:5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:50OOOONCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s7s9;s6;s5;s7;s11;s10;s1s13;s2s15s16;s14;s14;s3s18;s19;s4s20s21;s1;s3;s4;s6;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s15;s18;s19;s21;s2;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2533525 0.1791079 0.1312625 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= 20100 NPrTT= 102075 LenC2= 17637 LenP2D= 54739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.34D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1130.88331899309 -1130.96307744471 -0.079758451616 -1131.16405068303 -0.200973238320 -1130.56480967388 0.599241009143 -1131.18163999085 -0.616830316968 -1131.24789571654 -0.066255725690 -1131.24825369621 -0.000357979666 -1131.24827654783 -0.000022851619 -1131.24828511221 -0.000008564381 -1131.24843073160 -0.000145619396 -1131.24843478292 -0.000004051313 -1131.24843342220 0.000001360713 -1131.24843508136 -0.000001659159 -1131.24843509421 -0.000000012850 -1131.24843509502 -0.000000000808 -1131.24843509510 -0.000000000082 -1131.24843509521 -0.000000000103 -1131.24843510 17 1.125696029426e+03 -7.212732096473e+03 2.669037508099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523292 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= 770000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.89D+02 9.85D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.79D+02 1.81D+00. 150 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 6.82D-01 6.06D-02. 150 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 4.35D-04 1.22D-03. 94 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 4.01D-08 1.28D-05. 5 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 2.93D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 3.00D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 702 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.918 -6.941 271.755 -25.672 -2.152 197.723 369.528 -30.240 508.602 -79.573 -10.110 388.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9931.500S 2018-03-19T14:15:15.000+01:00 -18.80452 -18.78094 -18.77003 -18.76805 -13.98520 -9.96184 -9.96079 -9.95868 -9.94696 -9.94586 -9.93451 -9.92992 -9.92885 -9.91581 -9.91187 -9.90571 -9.90507 -9.90439 -9.90165 -9.89527 -9.89521 -9.89404 -9.89216 -9.89051 -9.88969 -0.98290 -0.95380 -0.95054 -0.93083 -0.84111 -0.77565 -0.76542 -0.71417 -0.70772 -0.67977 -0.67051 -0.66878 -0.65041 -0.62787 -0.61954 -0.60850 -0.59013 -0.56257 -0.55217 -0.54594 -0.53805 -0.51081 -0.49453 -0.48613 -0.46036 -0.45635 -0.43917 -0.43217 -0.42821 -0.42162 -0.41926 -0.41199 -0.40360 -0.39831 -0.39459 -0.39244 -0.38773 -0.37726 -0.37549 -0.37387 -0.36985 -0.36759 -0.36413 -0.35933 -0.35012 -0.34125 -0.33737 -0.32741 -0.32040 -0.31585 -0.30730 -0.30468 -0.30383 -0.30028 -0.29039 -0.28557 -0.28337 -0.27903 -0.27068 -0.25993 -0.23632 -0.21522 -0.20623 -0.19771 -0.18577 -0.17577 -0.15543 -0.03061 -0.02582 -0.02306 -0.01401 0.01881 0.04190 0.06717 0.07572 0.07984 0.08789 0.08986 0.09412 0.09899 0.10190 0.10782 0.10923 0.11651 0.12190 0.12528 0.13094 0.13469 0.13918 0.14159 0.15139 0.15550 0.15730 0.16036 0.16329 0.16400 0.16779 0.17446 0.17799 0.17903 0.18043 0.18286 0.18737 0.18790 0.19086 0.19596 0.20470 0.20819 0.21166 0.21389 0.21678 0.22337 0.22637 0.22958 0.23707 0.24396 0.25168 0.26131 0.26608 0.27105 0.27924 0.28405 0.28708 0.28909 0.29442 0.30407 0.31051 0.31409 0.31665 0.32268 0.32488 0.33226 0.33629 0.33914 0.34474 0.34941 0.35458 0.36065 0.36503 0.37297 0.38236 0.38569 0.38847 0.39307 0.39815 0.40257 0.40761 0.41065 0.41485 0.41962 0.42347 0.42879 0.43682 0.44420 0.45528 0.45984 0.46410 0.46835 0.47516 0.47969 0.49371 0.50360 0.51017 0.51621 0.53144 0.53779 0.54657 0.56447 0.57753 0.58009 0.58640 0.59465 0.60949 0.61557 0.62290 0.62608 0.63624 0.65953 0.66496 0.67217 0.68402 0.70821 0.72183 0.72427 0.74058 0.75104 0.77068 0.78161 0.78716 0.81246 0.82863 0.83411 0.83810 0.86357 0.86963 0.87596 0.88459 0.89531 0.90757 0.90940 0.92427 0.92981 0.93540 0.94571 0.96616 0.97227 0.97587 0.98665 0.99012 0.99941 1.01388 1.02138 1.03194 1.04503 1.05047 1.06389 1.07310 1.07511 1.09370 1.09582 1.10341 1.11127 1.12333 1.12604 1.14209 1.14466 1.14843 1.15839 1.17430 1.18243 1.19231 1.19710 1.20043 1.21257 1.22509 1.23747 1.26139 1.27864 1.32926 1.34702 1.39579 1.41329 1.41568 1.46294 1.48788 1.61891 1.73631 1.74978 1.77564 1.79781 22.30510 22.34468 22.50519 22.52514 22.53113 22.54703 22.56377 22.57010 22.59892 22.60673 22.62281 22.64770 22.68030 22.68556 22.70291 22.71952 22.72510 22.74874 22.80309 22.82403 31.56478 41.53254 41.55355 41.56327 41.57903 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H H H -0.323095 -0.434443 -0.312708 -0.300022 -0.115086 -0.184736 0.369515 -0.408088 -0.574371 0.402494 -0.613401 -0.644015 -0.557533 0.576897 -0.581093 0.191797 0.131372 -0.541854 -0.405252 0.223235 -0.350088 0.176490 -0.521857 -0.533730 -0.530630 0.203237 0.213575 0.193795 0.247128 0.214272 0.206769 0.209680 0.221042 0.196914 0.227279 0.249404 0.261015 0.249898 0.243982 0.244830 0.377993 0.243197 0.224804 0.225148 0.235347 0.224289 0.246585 0.225284 0.255902 0.218833 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 -0.323095 -0.056450 -0.312708 -0.300022 -0.115086 0.018501 0.369515 -0.000718 -0.112971 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