Gaussian 09 GINC-KIMIK2132 CBGUSER 000092535 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.2188999999998 0 1 AuxInfo=1/0/N:8,9,10,24,22,23,20,21,13,16,12,6,17,18,19,11,14,7,15,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.3/rA:51OOONCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s5;s7;s11;s11;s12;s2s14;s13s15;s3s14;s2;s18;s19;s19;s20;s21;s22s23;s6;s6;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s16;s1;s17;s17;s18;s18;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11075.inp" -scrdir="/scratch/" chk=000092535.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092535 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 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 7 41 15 18 17 46 5 6 27 8 9 10 7 25 26 11 28 29 30 31 32 33 34 35 36 37 12 13 14 38 16 39 15 17 16 40 42 43 19 44 45 20 21 22 47 23 48 24 49 24 50 51 1.4269 0.9725 1.3624 1.4263 1.4217 0.9724 1.4666 1.453 1.0199 1.5323 1.5323 1.5333 1.5336 1.092 1.0946 1.5131 1.0974 1.0963 1.0961 1.0964 1.0951 1.0967 1.0975 1.0965 1.0973 1.0949 1.3841 1.384 1.3949 1.0863 1.3949 1.0861 1.3947 1.4929 1.3949 1.0866 1.096 1.0952 1.5004 1.0987 1.097 1.3904 1.3904 1.3949 1.0864 1.3949 1.0864 1.3949 1.0862 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 17 5 5 6 4 4 4 8 8 9 4 4 4 7 7 25 1 1 1 6 6 11 5 5 5 29 29 30 5 5 5 32 32 33 5 5 5 35 35 36 7 7 12 11 11 14 11 11 16 12 12 15 2 2 14 13 13 15 3 3 3 14 14 42 2 2 2 19 19 44 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 41 18 46 6 27 27 8 9 10 9 10 10 7 25 26 25 26 26 6 11 28 11 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 13 13 14 38 38 16 39 39 15 17 17 14 16 16 15 40 40 14 42 43 42 43 43 19 44 45 44 45 45 20 21 21 22 47 47 23 48 48 24 49 49 24 50 50 23 51 51 107.3546 117.0261 107.0591 110.5786 109.9624 109.701 108.5891 108.5692 109.3797 110.0706 110.1012 110.0942 110.8332 110.0772 112.7146 107.4506 106.9219 108.6497 110.2816 108.21 107.0963 111.4818 109.6799 109.9833 111.3231 111.1967 111.3971 107.5132 107.7226 107.492 113.7199 111.8092 110.0404 108.6588 105.5679 106.6273 111.7524 110.08 113.6405 106.7385 108.4929 105.7429 119.2387 119.2007 121.5606 119.2232 121.2528 119.5118 119.2169 121.4732 119.3098 119.9981 119.292 120.7098 120.7503 119.2505 119.9991 120.002 119.1575 120.8384 109.3401 108.6402 109.0472 110.8769 111.7607 107.0955 109.0522 111.4231 109.0861 109.6234 110.3634 107.2809 119.6911 119.6805 120.6284 119.6882 120.9299 119.3818 119.6873 120.9363 119.3764 119.9947 120.0094 119.9959 119.9979 120.0035 119.9986 120.0035 119.9973 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 D125 41 41 41 18 18 15 15 15 46 46 46 6 6 6 27 27 27 5 5 5 27 27 27 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 4 25 25 25 26 26 26 1 1 6 6 28 28 7 7 13 13 7 7 12 12 11 11 38 38 11 11 39 39 12 12 17 17 12 12 12 15 15 15 2 2 14 14 2 2 44 44 45 45 18 18 21 21 18 18 20 20 19 19 47 47 19 19 48 48 20 20 49 49 21 21 50 50 1 1 1 2 2 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 15 15 18 18 18 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 11 28 14 16 19 44 45 14 42 43 8 9 10 8 9 10 7 25 26 7 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 11 28 1 11 28 1 11 28 12 13 12 13 12 13 14 38 14 38 16 39 16 39 15 17 15 17 15 40 15 40 2 16 2 16 3 42 43 3 42 43 13 40 13 40 20 21 20 21 20 21 22 47 22 47 23 48 23 48 24 49 24 49 24 50 24 50 23 51 23 51 22 51 22 51 55.2565 177.4356 -64.037 120.0004 -60.0017 -148.7103 -27.5677 90.6893 179.6108 -59.2598 57.1422 -179.5716 -59.906 60.251 59.131 178.7965 -61.0465 -179.8329 61.4358 -60.0373 -58.3808 -177.1121 61.4147 59.5151 179.3737 -60.7448 -59.2084 60.6502 -179.4683 179.2432 -60.8982 58.9834 75.2788 -48.2404 -166.5368 -165.9856 70.4952 -47.8012 -44.4331 -167.9522 73.7513 49.5431 167.9683 -73.649 -69.704 48.7212 167.1039 168.7617 -72.8131 45.5696 -59.7812 179.9896 57.9305 60.5262 -59.703 178.2379 177.0147 56.7855 -65.2736 -63.6592 116.3367 57.7817 -122.2224 179.6655 -0.3386 -179.9926 1.287 0.0116 -178.7088 -179.9971 0.1184 -0.0012 -179.8858 -0.0111 -179.9422 178.732 -1.1992 -0.0096 -179.4873 179.8774 0.3997 179.9983 0.0004 -0.0715 179.9306 89.9977 -29.7648 -149.1715 -89.933 150.3046 30.8979 -179.9879 -0.5191 0.01 179.4788 -90.0168 90.006 147.7491 -32.228 29.7969 -150.1802 -179.9783 0.151 -0.0014 -179.8721 179.983 -0.0691 0.006 179.954 -0.005 -179.9668 179.8677 -0.0941 -0.0043 179.9729 -179.9531 0.0241 0.0067 -179.9825 179.9685 -0.0206 -0.002 179.9871 -179.9792 0.0099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 306 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 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 15281 LenP2D= 46581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.55D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00190 0.00309 0.00338 0.00359 0.00488 0.00730 0.00839 0.00943 0.01111 0.01363 0.01589 0.01633 0.01672 0.01999 0.02060 0.02156 0.02157 0.02158 0.02160 0.02167 0.02169 0.02172 0.02178 0.02186 0.02204 0.02231 0.02238 0.02261 0.02379 0.02797 0.02892 0.04900 0.05066 0.05269 0.05392 0.05498 0.05526 0.05532 0.05562 0.05569 0.05635 0.05837 0.06064 0.06265 0.06712 0.06937 0.07235 0.07531 0.07957 0.08699 0.11130 0.11386 0.12542 0.12792 0.13843 0.14002 0.15166 0.15391 0.15633 0.15827 0.15872 0.15979 0.15987 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16016 0.16022 0.16040 0.16049 0.16086 0.16201 0.16425 0.17276 0.19564 0.20132 0.21774 0.21991 0.22004 0.22371 0.22564 0.23264 0.23431 0.23921 0.24304 0.24965 0.24982 0.25467 0.26551 0.28063 0.29186 0.29280 0.29853 0.30571 0.31572 0.32241 0.32994 0.33565 0.33753 0.33952 0.33978 0.34007 0.34059 0.34070 0.34074 0.34101 0.34111 0.34140 0.34189 0.34229 0.34291 0.34351 0.34563 0.35088 0.35171 0.35226 0.35240 0.35257 0.35260 0.35263 0.35272 0.35424 0.36014 0.38461 0.41634 0.41776 0.42328 0.42738 0.42913 0.43197 0.44316 0.44614 0.46214 0.46469 0.46501 0.46907 0.47195 0.47618 0.47948 0.48532 0.51002 0.52842 0.53453 RFO step: Lambda=-2.66171140D-07. 1 2 3 0.00139556 0.00000140 0.00000000 0.00000056 0.00000008 0.00000008 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 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 D120 D121 D122 D123 D124 D125 2.75645 1.91301 2.65030 2.78331 2.81438 1.87496 2.84465 2.80630 1.94879 2.92611 2.92651 2.93997 2.96075 2.08494 2.09913 2.87165 2.10770 2.08722 2.08663 2.09336 2.08790 2.08668 2.08815 2.09122 2.08943 2.08869 2.67646 2.67047 2.66438 2.06913 2.67031 2.07426 2.69331 2.85165 2.67285 2.06828 2.09602 2.09489 2.86599 2.09859 2.09538 2.67453 2.68023 2.67217 2.07411 2.66858 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0.00711 -3.13927 -3.13868 -0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000022 0.006623 0.001396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.061127e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 7 41 15 18 17 46 5 6 27 8 9 10 7 25 26 11 28 29 30 31 32 33 34 35 36 37 12 13 14 38 16 39 15 17 16 40 42 43 19 44 45 20 21 22 47 23 48 24 49 24 50 51 1.4586 1.0123 1.4025 1.4729 1.4893 0.9922 1.5053 1.485 1.0313 1.5484 1.5486 1.5558 1.5668 1.1033 1.1108 1.5196 1.1153 1.1045 1.1042 1.1078 1.1049 1.1042 1.105 1.1066 1.1057 1.1053 1.4163 1.4132 1.4099 1.0949 1.4131 1.0976 1.4252 1.509 1.4144 1.0945 1.1092 1.1086 1.5166 1.1105 1.1088 1.4153 1.4183 1.414 1.0976 1.4122 1.097 1.4136 1.0959 1.4157 1.0962 1.096 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 15 17 5 5 6 4 4 4 8 8 9 4 4 4 7 7 25 1 1 1 6 6 11 5 5 5 29 29 30 5 5 5 32 32 33 5 5 5 35 35 36 7 7 12 11 11 14 11 11 16 12 12 15 2 2 14 13 13 15 3 3 3 14 14 42 2 2 2 19 19 44 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 41 18 46 6 27 27 8 9 10 9 10 10 7 25 26 25 26 26 6 11 28 11 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 12 13 13 14 38 38 16 39 39 15 17 17 14 16 16 15 40 40 14 42 43 42 43 43 19 44 45 44 45 45 20 21 21 22 47 47 23 48 48 24 49 49 24 50 50 23 51 51 102.2255 118.6432 107.9714 119.2805 110.1287 111.2008 106.1881 109.3807 111.9255 109.3673 109.7247 110.1569 107.807 108.6481 114.2735 107.9437 110.1905 107.8017 107.1935 110.7245 109.8997 111.6847 108.1465 109.1387 110.5371 110.6107 111.0953 108.5519 108.2643 107.6801 112.1387 110.4191 109.9973 108.0496 107.4479 108.6736 110.8512 110.8315 111.0953 107.9939 108.182 107.7578 120.812 120.4962 118.663 121.7179 118.0012 120.2415 120.9527 119.9296 119.1171 118.5541 121.3858 120.0577 115.4216 123.9626 120.612 119.4866 119.7053 120.8048 108.7012 109.6455 109.4498 109.5213 110.021 109.4866 107.7615 108.691 110.2242 110.4153 111.248 108.4715 120.5172 119.829 119.6103 120.3712 119.888 119.7405 119.9027 118.8065 121.2815 119.9905 119.9174 120.0906 120.4289 119.7717 119.799 119.6928 120.1 120.2067 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 D124 41 41 41 18 18 15 15 15 46 46 46 6 6 6 27 27 27 5 5 5 27 27 27 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 4 25 25 25 26 26 26 1 1 6 6 28 28 7 7 13 13 7 7 12 12 11 11 38 38 11 11 39 39 12 12 17 17 12 12 12 15 15 15 2 2 14 14 2 2 44 44 45 45 18 18 21 21 18 18 20 20 19 19 47 47 19 19 48 48 20 20 49 49 21 21 50 1 1 1 2 2 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 15 15 18 18 18 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 11 28 14 16 19 44 45 14 42 43 8 9 10 8 9 10 7 25 26 7 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 11 28 1 11 28 1 11 28 12 13 12 13 12 13 14 38 14 38 16 39 16 39 15 17 15 17 15 40 15 40 2 16 2 16 3 42 43 3 42 43 13 40 13 40 20 21 20 21 20 21 22 47 22 47 23 48 23 48 24 49 24 49 24 50 24 50 23 51 23 51 22 51 22 30.7814 152.8285 -86.5237 159.8364 -20.875 -154.0018 -34.3293 84.427 170.0973 -70.2048 49.9079 175.2699 -66.814 55.5549 44.9469 162.8629 -74.7682 151.0516 34.3137 -86.0934 -79.1058 164.1563 43.7491 58.8696 179.1267 -61.3444 -59.0554 61.2018 -179.2694 -179.9901 -59.7329 59.7959 65.966 -54.5904 -174.527 -178.1265 61.3171 -58.6195 -57.4548 -178.0112 62.0522 59.9025 179.8106 -60.4174 -57.7158 62.1923 -178.0356 -178.1726 -58.2645 61.5076 -43.9808 -165.4258 74.4672 73.2149 -48.2302 -168.3372 -169.3024 69.2526 -50.8545 -22.202 159.7734 97.1761 -80.8485 -143.301 38.6744 -177.4198 4.8584 0.6404 -177.0814 176.8673 -3.4156 -1.1992 178.5178 0.4341 -179.0064 178.1058 -1.3347 0.6696 -178.6795 -179.0497 1.6013 178.3348 -0.9796 -2.217 178.4686 104.6538 -15.1214 -135.5115 -74.7784 165.4463 45.0563 -178.8128 0.5289 0.4405 179.7823 -142.6541 39.7535 98.7728 -78.8196 -21.7215 160.6861 -176.9273 3.2579 0.6703 -179.1445 177.2683 -3.8243 -0.3461 178.5613 -0.4556 179.9826 179.3594 -0.2023 -0.1919 -179.9584 -179.0716 1.1619 -0.0846 -179.8066 179.4764 -0.2456 0.4081 -179.8701 -179.8254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:8,9,10,24,22,23,20,21,13,16,12,6,17,18,19,11,14,7,15,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.3/rA:51OOONCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s5;s7;s11;s11;s12;s2s14;s13s15;s3s14;s2;s18;s19;s19;s20;s21;s22s23;s6;s6;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s16;s1;s17;s17;s18;s18;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7180885 0.0754299 0.0733458 -9.94224 -9.93889 -9.93614 -9.93057 -9.90506 -9.90346 -9.89950 -9.89933 -9.89874 -9.89804 -9.89767 -9.89749 -9.89633 -9.89509 -9.89439 -9.89357 -9.88013 -9.87976 -9.87800 -0.97780 -0.93727 -0.92942 -0.84613 -0.78980 -0.78210 -0.72216 -0.71137 -0.69807 -0.68438 -0.67690 -0.64157 -0.62665 -0.62467 -0.61735 -0.60495 -0.56318 -0.54771 -0.54424 -0.52748 -0.51185 -0.50174 -0.47882 -0.46501 -0.46089 -0.45714 -0.44286 -0.43282 -0.42558 -0.41295 -0.40909 -0.40742 -0.40279 -0.39227 -0.38747 -0.38222 -0.37716 -0.37409 -0.37095 -0.36952 -0.36001 -0.34686 -0.33549 -0.33169 -0.32853 -0.32631 -0.32024 -0.31879 -0.31762 -0.30278 -0.30136 -0.29831 -0.29693 -0.28966 -0.28084 -0.27176 -0.25760 -0.23228 -0.22567 -0.22519 -0.22421 -0.20692 -0.20309 -0.19332 -0.17782 -0.03825 -0.03544 -0.03102 -0.02173 0.05300 0.06150 0.08194 0.08571 0.08987 0.09851 0.10150 0.10487 0.10755 0.11369 0.11731 0.11914 0.12338 0.12872 0.13389 0.13451 0.13816 0.13966 0.14477 0.14710 0.14881 0.15856 0.16139 0.16335 0.16864 0.17308 0.17536 0.17814 0.18267 0.18638 0.19092 0.19586 0.20097 0.20448 0.20721 0.21254 0.21648 0.22275 0.22612 0.23199 0.23662 0.24532 0.25371 0.25631 0.26435 0.26870 0.27917 0.28628 0.28816 0.28988 0.29170 0.29791 0.30516 0.30924 0.31310 0.32107 0.32408 0.33281 0.33443 0.33830 0.34113 0.34492 0.35230 0.36353 0.36656 0.37020 0.37190 0.37917 0.38076 0.38146 0.38614 0.39119 0.39359 0.39617 0.40266 0.40411 0.40957 0.41276 0.42140 0.42553 0.42795 0.43852 0.44221 0.44606 0.45332 0.45575 0.47258 0.48020 0.48966 0.49198 0.49733 0.50402 0.51253 0.52262 0.52859 0.53074 0.55002 0.55376 0.57520 0.58162 0.59791 0.61430 0.62043 0.62553 0.63065 0.65451 0.66246 0.66491 0.67160 0.67810 0.68313 0.69926 0.70367 0.72253 0.74369 0.75444 0.76997 0.77326 0.79772 0.80747 0.83386 0.84768 0.86108 0.87318 0.88438 0.89766 0.90300 0.91425 0.92189 0.93127 0.93944 0.95157 0.95593 0.96216 0.97213 0.97960 0.98814 0.99581 1.00795 1.01947 1.04199 1.05322 1.06144 1.06951 1.07589 1.09016 1.09565 1.10188 1.10674 1.11270 1.11575 1.12362 1.13156 1.14615 1.14997 1.15447 1.15966 1.17754 1.20464 1.22771 1.24914 1.25950 1.26703 1.28910 1.31415 1.32989 1.33828 1.35119 1.38197 1.41139 1.42125 1.48729 1.51327 1.58167 1.71611 1.76117 1.80970 22.31928 22.34600 22.50899 22.53310 22.54977 22.56533 22.58473 22.61142 22.62745 22.63791 22.64033 22.65130 22.67325 22.67776 22.69055 22.69162 22.70445 22.75706 22.81155 22.84018 31.54468 41.50185 41.54713 41.59282 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 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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 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 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 51 H 1S 2S 1 1.5143 -0.4915 2.4507 2.9224 -117.6580 -127.1172 -152.4108 -7.4728 3.3409 2.9752 14.7374 5.2781 -20.0155 -7.4728 3.3409 2.9752 -46.5374 3.2341 -3.4576 -45.4736 1.0087 35.5968 -31.8761 -4.3746 -4.1790 24.6618 -16293.9973 -1190.7151 -861.4066 -326.1836 -241.0160 -112.4339 -9.2486 -75.5712 -7.8972 -2958.0131 -3047.4386 -372.6179 -53.3172 -29.1009 9.6658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:8,9,10,24,22,23,20,21,13,16,12,6,17,18,19,11,14,7,15,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.3/rA:51OOONCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s5;s7;s11;s11;s12;s2s14;s13s15;s3s14;s2;s18;s19;s19;s20;s21;s22s23;s6;s6;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s16;s1;s17;s17;s18;s18;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7262889 0.0708488 0.0681202 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= 277 277 277 277 277 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 14994 LenP2D= 45673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.49D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 270 270 270 272 273 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1056.80238822090 -1056.94129936808 -0.138911147176 -1057.26414920952 -0.322849841449 -1057.27990905296 -0.015759843436 -1057.28946370644 -0.009554653477 -1057.29086768646 -0.001403980021 -1057.29091024816 -0.000042561703 -1057.29091596415 -0.000005715985 -1057.29080145007 0.000114514074 -1057.29080220215 -0.000000752075 -1057.29080204498 0.000000157170 -1057.29080250252 -0.000000457538 -1057.29080250863 -0.000000006109 -1057.29080250912 -0.000000000492 -1057.29080250925 -0.000000000132 -1057.29080250923 0.000000000016 -1057.29080251 16 1.053756998828e+03 -6.437876003474e+03 2.340560976301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401411. IVT= 282076 IEndB= 282076 NGot= 4160749568 MDV= 3220184198 LenX= 3220184198 LenY= 3220097321 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.95763824e-01 -1.93370383e-01 9.64164624e-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 51 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 1 1 -0.016040955 0.013666759 -0.022159238 -0.009987370 0.023030028 0.028163279 -0.010323731 0.000912861 -0.034957822 -0.005068589 0.005836267 -0.015314003 0.007442277 0.005162828 0.002472190 -0.017886109 -0.011425758 -0.008950659 -0.002870252 -0.000923826 0.010232274 0.003240763 0.001855577 -0.001496483 0.007542513 0.011836096 0.004346062 0.011194602 0.001573062 0.016267942 0.037166627 -0.004237610 -0.012244254 -0.007581931 0.005622266 0.003948692 -0.010395023 -0.011309678 0.002969476 -0.001754583 0.021406023 0.006924612 0.014857185 -0.013297240 -0.006647455 0.002547949 -0.014643591 -0.002112422 0.004204427 -0.003056819 0.022723958 -0.018600024 -0.012952759 -0.015282914 0.017565583 -0.012785171 -0.002502638 -0.006550395 -0.006440575 0.008379633 0.000856732 0.011020531 -0.009456470 -0.008227619 -0.004164432 0.009004914 -0.001448023 0.010005260 -0.006330772 -0.011389098 0.006261165 0.002039359 -0.000626319 0.004836102 0.000556648 -0.004354356 -0.003550979 0.011613578 0.004705159 -0.011011200 -0.002432064 0.002013300 -0.013566064 0.005607026 -0.001799308 0.002349085 -0.005015844 0.003081437 0.001881474 0.004632118 0.001561069 -0.007215543 -0.000950732 -0.005214786 -0.001110322 0.001901031 -0.001336543 -0.000282770 -0.005692101 0.005205081 0.001762532 0.003246615 0.000452167 -0.006746063 -0.001959481 0.004913919 0.001502937 0.004479678 -0.005662130 0.000458804 0.000755042 0.002744576 0.004294122 -0.001699827 0.004716391 -0.004466080 -0.002204014 -0.005535325 -0.003800218 0.001435417 0.019056213 0.005604925 -0.003985903 0.011502024 0.002806757 0.005281753 -0.004550376 -0.006352128 0.008571317 0.005335162 0.001842290 -0.004743094 -0.002229937 -0.008733805 0.001333194 -0.009667139 0.015174511 -0.001628704 0.003078625 -0.005669297 0.002595297 0.006418958 0.000613507 -0.002966974 -0.004700406 -0.002115522 0.004318873 -0.001523412 0.005352527 -0.003830104 -0.006079002 0.003189154 0.000763993 0.037166627 0.009388900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1057.33014053938 -1057.33019723132 -0.000056691938 -1057.33019563520 0.000001596112 -1057.33027701608 -0.000081380879 -1057.33027759384 -0.000000577758 -1057.33027754734 0.000000046502 -1057.33027764654 -0.000000099205 -1057.33027764868 -0.000000002139 -1057.33027764881 -0.000000000126 -1057.33027764889 -0.000000000077 -1057.33027765 10 1.051940838126e+03 -6.359662757683e+03 2.302632957023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401411. IVT= 282076 IEndB= 282076 NGot= 4160749568 MDV= 3220184198 LenX= 3220184198 LenY= 3220097321 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781587 -18.747674 -18.729431 -13.998059 -9.955408 -9.954469 -9.950343 -9.943038 -9.935974 -9.924739 -9.911794 -9.903724 -9.903310 -9.902136 -9.902134 -9.902091 -9.900865 -9.900422 -9.899573 -9.894424 -9.891710 -9.891594 -9.889631 -9.886656 -0.960448 -0.908849 -0.908416 -0.832174 -0.776945 -0.768684 -0.720639 -0.707603 -0.689311 -0.677343 -0.668727 -0.637928 -0.626235 -0.623811 -0.615617 -0.600091 -0.558868 -0.541891 -0.540986 -0.518165 -0.507003 -0.498296 -0.469981 -0.459101 -0.445358 -0.440870 -0.431652 -0.431009 -0.420884 -0.415522 -0.406059 -0.401980 -0.398845 -0.393282 -0.383338 -0.379441 -0.376973 -0.370143 -0.365875 -0.360463 -0.353655 -0.349609 -0.341575 -0.337108 -0.331421 -0.325814 -0.317149 -0.316565 -0.311635 -0.304687 -0.300133 -0.298069 -0.294034 -0.291403 -0.280728 -0.271001 -0.258827 -0.257200 -0.221469 -0.219411 -0.216184 -0.205182 -0.201740 -0.194436 -0.178964 -0.039291 -0.033890 -0.033161 -0.020005 0.046661 0.048889 0.063795 0.082864 0.089877 0.090013 0.096284 0.099819 0.103754 0.105834 0.108451 0.109437 0.110584 0.117240 0.120967 0.124671 0.127712 0.136626 0.138146 0.147241 0.149226 0.152933 0.156778 0.158892 0.160491 0.161443 0.165797 0.171851 0.177008 0.182611 0.185450 0.189828 0.192102 0.195181 0.199042 0.201823 0.209200 0.215137 0.222130 0.224234 0.227561 0.234935 0.243337 0.250538 0.253646 0.259072 0.267189 0.273944 0.276647 0.278623 0.283535 0.287306 0.289611 0.297636 0.300118 0.302539 0.309863 0.316276 0.319922 0.322192 0.337724 0.341175 0.347137 0.350511 0.359511 0.362195 0.363213 0.369327 0.374303 0.376662 0.378478 0.379889 0.383943 0.387861 0.394487 0.401555 0.405223 0.406538 0.409313 0.412863 0.420125 0.424724 0.429588 0.436930 0.440009 0.443897 0.452826 0.457936 0.467463 0.478765 0.487240 0.491297 0.498868 0.502316 0.510886 0.519713 0.526437 0.531628 0.547975 0.565206 0.573963 0.589469 0.604053 0.616959 0.629471 0.633687 0.637627 0.653775 0.657802 0.665180 0.677216 0.683280 0.713258 0.722617 0.731769 0.738152 0.752448 0.770218 0.795698 0.800070 0.814244 0.834398 0.850456 0.872089 0.874124 0.880720 0.908014 0.912895 0.915716 0.935322 0.938440 0.943270 0.953494 0.962650 0.973436 0.978508 0.989610 0.993036 0.998062 1.009953 1.021691 1.028598 1.040273 1.048790 1.069228 1.078476 1.087770 1.091667 1.096809 1.103485 1.112354 1.128706 1.136516 1.142145 1.148155 1.159883 1.175227 1.185470 1.196178 1.227156 1.247332 1.257820 1.263933 1.273243 1.293981 1.304239 1.308457 1.348052 1.352714 1.370528 1.388211 1.475486 1.496251 1.527934 1.722041 1.767233 1.811919 22.318910 22.333923 22.487914 22.524593 22.538902 22.561623 22.575828 22.607480 22.617070 22.622395 22.630972 22.636598 22.645672 22.652608 22.664843 22.684478 22.692952 22.749106 22.785884 22.811047 31.508719 41.491843 41.565314 41.578745 29.115898 29.119348 29.117978 22.049038 15.955597 15.957790 15.962708 15.958833 15.959110 15.957697 15.954877 15.955087 15.955991 15.953559 15.955986 15.954866 15.955954 15.954221 15.954168 15.954260 15.953552 15.956068 15.956373 15.956216 2.512912 2.406184 2.541416 1.784145 1.514700 1.545915 1.521106 1.592906 1.628699 1.663649 1.611347 1.579363 1.446100 1.340710 1.624077 1.633033 1.604858 1.482404 1.446935 1.494066 1.367143 1.604898 1.435669 1.059931 1.351471 1.511772 1.253347 1.220864 1.213282 1.288113 1.390803 1.365872 1.190113 1.075410 1.361878 1.126439 1.382142 1.343179 1.232347 1.340018 1.373808 1.108028 1.188857 1.191720 1.201642 1.075346 1.248469 1.536028 1.151018 1.508047 1.291729 1.426255 1.417479 1.374749 1.929874 1.978726 1.981445 1.918402 1.148179 1.203546 1.201265 2.195596 2.100652 1.817335 1.787832 1.429434 1.511999 1.367778 1.625840 1.507442 1.205510 1.984637 1.075602 1.418484 1.507850 1.357191 1.427141 1.444968 1.397081 1.285761 1.372381 1.200527 1.302395 1.418362 1.294171 1.455298 1.210133 1.213654 1.213347 1.294528 1.064120 1.065275 1.331717 1.422135 1.322797 1.192837 1.187138 1.305975 1.351922 1.357012 1.203754 1.539571 1.427965 1.370131 1.535323 1.557285 1.534592 1.484161 1.388105 1.229618 1.503051 1.668904 1.374547 1.347633 1.424012 1.498840 1.508034 1.475590 1.356899 1.392775 1.446638 1.293299 1.568151 1.557165 1.436429 1.462283 1.565336 1.448554 1.654203 1.902001 1.644837 1.474509 1.705414 2.029279 2.020202 2.118162 1.801580 1.687991 1.057030 1.738395 1.819846 1.583054 2.434104 1.830204 1.861526 1.958008 2.037116 2.127867 2.092974 2.235709 1.830037 1.991455 1.978318 2.047416 1.771942 2.146124 2.305499 1.973149 1.839005 1.907646 1.897287 1.963387 1.838215 2.002321 1.800109 1.990903 1.979256 2.154494 1.996010 1.996686 2.184621 2.204890 2.328844 2.600009 2.475152 3.198235 2.584414 2.405290 2.286067 2.121560 2.102064 2.265088 2.739819 2.287691 2.229270 2.531795 2.693312 2.395969 2.557733 2.578496 2.731846 2.617909 2.978784 2.888591 2.877215 2.922056 2.918634 2.894667 2.869657 2.956841 3.081705 2.895191 2.913293 2.893974 2.843718 2.939474 2.839213 2.992630 2.686366 2.849221 2.898238 2.826384 2.885862 2.880558 2.726907 2.811302 2.724384 2.942003 2.752486 2.719687 2.592025 2.672787 2.669683 2.724480 2.831025 2.787481 2.723475 2.681914 2.791357 2.665378 2.965534 3.003971 2.815094 2.734562 2.891988 2.843368 2.951755 2.950005 2.910543 2.913201 3.029668 2.969321 3.563357 4.621499 5.016130 5.323739 57.407462 57.409138 57.414659 57.409371 57.413146 57.405972 57.407895 57.400475 57.400453 57.395607 57.398874 57.395876 57.376324 57.390822 57.388151 57.393403 57.396182 57.398171 57.381454 57.385736 80.071477 105.852057 105.847060 105.842059 1.051940838126D+03 PT8120.500S 2017-06-19T23:13:23.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|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|51 H 1S|2S 1.13229 0.85950 0.94141 0.91258 1.10044 1.27554 1.09068 0.31415 0.47095 0.33679 1.13217 0.85953 0.93237 0.88686 0.98910 1.33001 1.17030 0.15318 0.44234 0.37140 1.13231 0.85950 0.94484 0.90375 1.25508 1.09095 1.11371 0.43955 0.30822 0.38939 1.15937 0.83088 0.83442 0.79340 0.91663 1.01188 1.12743 0.07005 0.17303 0.38599 1.17439 0.81404 0.73934 0.41862 0.85580 0.86600 0.83289 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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 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 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 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|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|51 H 1S|2S 1.13235 0.85945 0.94217 0.92950 1.07648 1.10621 1.25523 0.29700 0.38649 0.48907 1.13231 0.85937 0.94135 0.91218 1.00005 1.15073 1.28460 0.21147 0.33626 0.45136 1.13242 0.85943 0.94843 0.92641 1.13855 1.14600 1.13218 0.36106 0.39546 0.42091 1.15938 0.83100 0.82478 0.79920 0.90942 1.07029 1.05696 0.10949 0.29509 0.34356 1.17449 0.81408 0.73852 0.44865 0.82490 0.85932 0.82760 0.00205 0.04367 0.00093 1.17435 0.81418 0.73247 0.63674 0.78395 0.94718 0.89526 0.03961 0.28532 0.12820 1.17442 0.81397 0.73551 0.63050 0.88751 0.81246 0.85375 0.08694 0.08681 0.12378 1.17426 0.81424 0.72533 0.70170 0.87484 0.91781 0.91163 0.15476 0.22224 0.21818 1.17426 0.81427 0.72617 0.68670 0.91688 0.86468 0.92404 0.20613 0.13705 0.23190 1.17427 0.81428 0.72563 0.69045 0.92064 0.89811 0.88305 0.22275 0.19236 0.16713 1.17435 0.81395 0.75317 0.40023 0.88911 0.91702 0.79409 -0.13039 -0.26092 0.18153 1.17438 0.81390 0.75103 0.58872 0.90863 0.94181 0.76303 0.14130 0.26056 0.22396 1.17437 0.81401 0.74742 0.57461 0.90132 0.93149 0.78185 0.13070 0.15332 0.23688 1.17432 0.81390 0.75192 0.40136 0.91381 0.88734 0.80648 -0.12209 -0.17291 0.17763 1.17445 0.81386 0.77304 0.34978 0.76881 0.95998 0.80403 -0.00559 -0.03204 0.16554 1.17430 0.81410 0.74515 0.52820 0.90921 0.91451 0.81753 0.07733 0.11649 0.26496 1.17438 0.81416 0.73849 0.70295 0.86474 0.91736 0.81282 0.14660 0.19029 0.11846 1.17438 0.81407 0.74212 0.68655 0.82378 0.80632 0.97093 0.07523 0.11681 0.21366 1.17439 0.81397 0.75679 0.40082 0.89145 0.86881 0.82628 -0.14741 -0.07626 0.04345 1.17439 0.81407 0.75098 0.55151 0.91441 0.87132 0.82702 0.07804 0.22738 0.23365 1.17439 0.81397 0.75268 0.58054 0.94120 0.86023 0.80811 0.11012 0.14368 0.20266 1.17442 0.81416 0.75536 0.51786 0.92240 0.86079 0.81990 0.09071 0.09044 0.17795 1.17442 0.81414 0.75568 0.51888 0.91221 0.87179 0.81876 -0.03915 0.19552 0.20144 1.17443 0.81417 0.75577 0.52840 0.93089 0.85750 0.81239 0.12736 0.09321 0.14742 0.51459 0.24988 0.51475 0.26682 0.50445 0.23300 0.51689 0.28751 0.50920 0.25855 0.51010 0.27570 0.51092 0.28540 0.51218 0.27481 0.50938 0.26257 0.51018 0.27897 0.51076 0.28329 0.50984 0.27538 0.51223 0.26081 0.50995 0.20242 0.51637 0.25590 0.51673 0.24133 0.46247 0.18122 0.51641 0.28393 0.51242 0.27545 0.51037 0.26646 0.51492 0.27140 0.49119 0.16820 0.51648 0.25444 0.50752 0.19818 0.51634 0.25889 0.51635 0.25969 0.51611 0.25733 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 51 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 H H -0.473956 -0.279695 -0.460845 -0.399164 0.265785 -0.437251 -0.205652 -0.714998 -0.682094 -0.688679 0.467861 -0.567331 -0.445980 0.368234 0.228149 -0.361791 -0.480275 -0.423852 0.447721 -0.442765 -0.387576 -0.223980 -0.223692 -0.241530 0.235528 0.218428 0.262552 0.195600 0.232244 0.214196 0.203688 0.213013 0.228054 0.210858 0.205946 0.214779 0.226963 0.287631 0.227734 0.241933 0.356310 0.199656 0.212128 0.223169 0.213675 0.340607 0.229082 0.294300 0.224769 0.223963 0.226553 0.00000 9.90198225e-01 -7.15505487e-01 1.32699210e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5168 -1.8186 3.3729 4.5846 -110.0260 -127.8831 -155.2558 -6.6866 4.2374 0.7019 21.0289 3.1719 -24.2008 -6.6866 4.2374 0.7019 21.5183 -13.6980 17.0920 -45.6764 -23.9163 35.0696 -25.2760 -23.3749 -2.4368 42.0029 -16705.5091 -1185.9086 -907.3474 -210.4319 -73.6072 -145.3913 100.0756 -57.8184 154.4908 -3177.1983 -3351.0841 -368.2915 -61.0434 -40.2715 6.6309 0 -1057.3302776 9.75E-9 4.055E-5 15.634505,2.3582217,-17.9927267,-4.9713565,3.1504184,0.5218158 C01 [X(C20H27N1O3)] 0.9901982 -0.7155055 1.3269921 @ 0.000168797 -0.000088565 0.000115737 0.000076686 0.000101874 -0.000005412 -0.000019039 -0.000046708 0.000017266 -0.000070332 -0.000014271 0.000081709 0.000009799 0.000042440 -0.000049449 0.000132856 -0.000011799 -0.000052825 -0.000059005 0.000138884 -0.000039588 0.000013079 0.000007121 -0.000011975 -0.000000877 0.000010987 0.000034014 0.000014459 -0.000005804 0.000025728 0.000068087 -0.000033267 -0.000010051 -0.000050951 -0.000011836 -0.000032785 -0.000017415 0.000010621 0.000007057 0.000088888 0.000016875 -0.000045562 -0.000064587 -0.000036931 0.000062617 0.000002544 0.000024696 -0.000003584 -0.000018188 0.000028100 0.000004607 -0.000090516 -0.000122206 -0.000019543 0.000026666 -0.000046334 0.000036586 0.000036329 0.000012593 -0.000018522 -0.000034299 0.000055253 -0.000019888 -0.000017839 0.000029940 -0.000017195 0.000035210 0.000002283 -0.000007425 -0.000025916 -0.000022710 0.000018153 -0.000017530 -0.000007940 -0.000001593 -0.000011747 0.000010867 -0.000002504 -0.000004718 0.000011381 0.000010696 -0.000000148 -0.000037390 -0.000018127 -0.000011436 -0.000009631 0.000005736 -0.000007341 -0.000005554 0.000006581 -0.000005421 -0.000002659 0.000008359 0.000019421 0.000010832 -0.000011251 0.000003267 -0.000003181 -0.000012651 -0.000000962 -0.000009189 -0.000015332 -0.000005712 0.000001107 0.000006422 0.000001359 0.000005681 0.000002150 -0.000011405 0.000000156 0.000000569 -0.000001894 0.000008811 0.000015509 -0.000001666 -0.000005996 0.000019581 -0.000002043 -0.000001293 0.000015986 -0.000183414 -0.000047757 -0.000050795 0.000005713 -0.000000708 0.000009255 0.000004711 -0.000014389 -0.000020149 -0.000006081 0.000018715 0.000007882 0.000023804 0.000018518 0.000001486 0.000006092 0.000029124 -0.000033215 -0.000005615 0.000006029 0.000005659 0.000001803 -0.000018558 -0.000009494 0.000006492 0.000001733 0.000006917 -0.000004394 -0.000004043 -0.000008765 0.000004431 0.000004096 -0.000008583 302.2188999999998 AuxInfo=1/0/N:8,9,10,24,22,23,20,21,13,16,12,6,17,18,19,11,14,7,15,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.3/rA:51OOONCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s5;s7;s11;s11;s12;s2s14;s13s15;s3s14;s2;s18;s19;s19;s20;s21;s22s23;s6;s6;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s16;s1;s17;s17;s18;s18;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000092535 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:8,9,10,24,22,23,20,21,13,16,12,6,17,18,19,11,14,7,15,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.3/rA:51OOONCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s5;s7;s11;s11;s12;s2s14;s13s15;s3s14;s2;s18;s19;s19;s20;s21;s22s23;s6;s6;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s16;s1;s17;s17;s18;s18;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27503.inp" -scrdir="/scratch/" chk=000092535-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092535 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 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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| 0.000211 0.000061 0.073428 0.024222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.969200e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1947.7586291158 294 684 294 89 89 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 51 51 51 1.00e+00 60 F C20H27NO3 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 0 302.2188999999998 AuxInfo=1/0/N:8,9,10,24,22,23,20,21,13,16,12,6,17,18,19,11,14,7,15,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,19.3/rA:51OOONCCCCCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s6;s5;s5;s5;s7;s11;s11;s12;s2s14;s13s15;s3s14;s2;s18;s19;s19;s20;s21;s22s23;s6;s6;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s16;s1;s17;s17;s18;s18;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7262889 0.0708488 0.0681202 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 14994 LenP2D= 45673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.49D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 270 270 270 271 273 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1056.88311483772 -1057.00274411198 -0.119629274261 -1057.29637702960 -0.293632917618 -1057.31891538611 -0.022538356511 -1057.32834251535 -0.009427129233 -1057.33008416152 -0.001741646171 -1057.33014593288 -0.000061771360 -1057.33015455078 -0.000008617907 -1057.33017256672 -0.000018015932 -1057.33017271703 -0.000000150314 -1057.33017295936 -0.000000242327 -1057.33017313673 -0.000000177371 -1057.33017315051 -0.000000013786 -1057.33017315083 -0.000000000316 -1057.33017315093 -0.000000000105 -1057.33017315094 -0.000000000009 -1057.33017315 16 1.051941415807e+03 -6.359663467359e+03 2.302633249285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401903. IVT= 282568 IEndB= 282568 NGot= 4160749568 MDV= 3220183706 LenX= 3220183706 LenY= 3220096829 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 4160748760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953134402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 4.75D+02 9.61D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.11D+02 1.49D+00. 153 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 3.82D-01 5.86D-02. 153 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 6.47D-05 6.73D-04. 84 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.41D-08 1.36D-05. 5 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.72D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 8.35D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 703 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.568 -2.439 223.356 -18.418 4.876 151.463 508.284 0.060 442.394 -50.766 12.314 259.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3838.100S 2017-06-19T23:21:37.000+02:00 -18.78159 -18.74769 -18.72942 -13.99805 -9.95540 -9.95447 -9.95033 -9.94303 -9.93597 -9.92474 -9.91179 -9.90372 -9.90331 -9.90213 -9.90212 -9.90208 -9.90086 -9.90041 -9.89956 -9.89442 -9.89169 -9.89159 -9.88962 -9.88665 -0.96045 -0.90885 -0.90842 -0.83217 -0.77694 -0.76868 -0.72064 -0.70760 -0.68931 -0.67734 -0.66873 -0.63793 -0.62623 -0.62381 -0.61562 -0.60009 -0.55887 -0.54189 -0.54098 -0.51816 -0.50700 -0.49829 -0.46998 -0.45909 -0.44536 -0.44087 -0.43165 -0.43100 -0.42088 -0.41552 -0.40606 -0.40198 -0.39884 -0.39328 -0.38334 -0.37944 -0.37697 -0.37014 -0.36588 -0.36046 -0.35365 -0.34960 -0.34157 -0.33711 -0.33142 -0.32582 -0.31715 -0.31656 -0.31163 -0.30469 -0.30013 -0.29807 -0.29403 -0.29140 -0.28073 -0.27100 -0.25883 -0.25720 -0.22147 -0.21941 -0.21618 -0.20519 -0.20174 -0.19444 -0.17896 -0.03929 -0.03388 -0.03316 -0.02000 0.04666 0.04890 0.06380 0.08287 0.08989 0.09003 0.09629 0.09982 0.10376 0.10584 0.10845 0.10944 0.11059 0.11725 0.12097 0.12468 0.12772 0.13663 0.13815 0.14724 0.14923 0.15294 0.15678 0.15890 0.16049 0.16145 0.16580 0.17186 0.17701 0.18262 0.18546 0.18983 0.19211 0.19519 0.19905 0.20182 0.20920 0.21514 0.22213 0.22423 0.22754 0.23495 0.24334 0.25054 0.25365 0.25909 0.26721 0.27395 0.27665 0.27863 0.28354 0.28734 0.28961 0.29767 0.30012 0.30257 0.30989 0.31631 0.31989 0.32220 0.33772 0.34118 0.34712 0.35052 0.35951 0.36221 0.36323 0.36934 0.37434 0.37667 0.37848 0.37989 0.38395 0.38787 0.39450 0.40158 0.40526 0.40657 0.40937 0.41287 0.42011 0.42474 0.42959 0.43694 0.44002 0.44394 0.45285 0.45795 0.46747 0.47880 0.48726 0.49131 0.49889 0.50233 0.51093 0.51975 0.52646 0.53167 0.54804 0.56521 0.57394 0.58950 0.60407 0.61697 0.62948 0.63371 0.63763 0.65377 0.65782 0.66514 0.67721 0.68324 0.71332 0.72262 0.73179 0.73816 0.75246 0.77019 0.79571 0.80007 0.81427 0.83443 0.85048 0.87209 0.87413 0.88072 0.90802 0.91290 0.91572 0.93532 0.93844 0.94327 0.95349 0.96264 0.97345 0.97851 0.98961 0.99306 0.99804 1.00996 1.02170 1.02861 1.04028 1.04880 1.06923 1.07848 1.08776 1.09166 1.09681 1.10349 1.11236 1.12870 1.13652 1.14215 1.14815 1.15990 1.17526 1.18548 1.19619 1.22718 1.24733 1.25782 1.26394 1.27324 1.29398 1.30424 1.30846 1.34807 1.35273 1.37054 1.38822 1.47548 1.49625 1.52794 1.72205 1.76725 1.81194 22.31892 22.33393 22.48792 22.52460 22.53891 22.56162 22.57583 22.60748 22.61708 22.62240 22.63098 22.63660 22.64568 22.65261 22.66485 22.68449 22.69295 22.74912 22.78589 22.81106 31.50873 41.49183 41.56532 41.57874 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 51 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 H H -0.473985 -0.279757 -0.460848 -0.399299 0.266327 -0.437311 -0.205595 -0.715084 -0.682131 -0.688749 0.468098 -0.567450 -0.445961 0.368243 0.228190 -0.361845 -0.480338 -0.423722 0.447837 -0.442805 -0.387735 -0.223932 -0.223660 -0.241540 0.235507 0.218431 0.262523 0.195589 0.232232 0.214177 0.203662 0.212988 0.228039 0.210868 0.205909 0.214782 0.226930 0.287615 0.227739 0.241919 0.356305 0.199633 0.212142 0.223118 0.213654 0.340624 0.229082 0.294347 0.224738 0.223940 0.226558 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 O O O N C C C C C C C C C C C C C C C C C C C C -0.117680 -0.279757 -0.120224 -0.136776 0.266327 0.016627 -0.010006 -0.065012 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