Gaussian 09 GINC-KIMIK2072 CBGUSER 000289856 EM64L-G09RevD.01 13-Apr-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 290.2081999999998 0 1 AuxInfo=1/0/N:13,23,11,22,10,8,6,5,7,9,12,19,20,16,17,18,15,14,21,4,1,3,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:52O1OO1NCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s10;s9;s11;s1s4s12;s4;s15;s15;;s16s18;s17s18;s2s3s18;s2;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s16;s17;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7771.inp" -scrdir="/scratch/" chk=000289856.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289856 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 16 16 16 14 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 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 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 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 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 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 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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 18 19 20 22 22 22 23 23 23 14 21 22 21 14 15 43 6 7 24 25 8 26 27 9 28 29 10 30 31 12 32 33 11 34 35 13 36 37 14 38 39 40 41 42 16 17 19 44 20 45 19 20 21 46 47 23 48 49 50 51 52 1.211 1.3774 1.4708 1.2136 1.4245 1.425 1.0231 1.5345 1.5349 1.1075 1.1075 1.5347 1.1071 1.1071 1.5325 1.1072 1.1072 1.5344 1.1072 1.1072 1.5353 1.1096 1.1096 1.5353 1.1069 1.1069 1.5271 1.1077 1.1077 1.5153 1.11 1.11 1.0958 1.0959 1.0959 1.4157 1.4075 1.3899 1.0869 1.3915 1.0963 1.4066 1.4048 1.4745 1.095 1.0951 1.5133 1.1036 1.1036 1.0964 1.0988 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 21 14 14 15 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 12 12 32 8 8 8 11 11 34 10 10 10 13 13 36 9 9 9 14 14 38 11 11 11 40 40 41 1 1 4 4 4 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 2 2 3 2 2 2 23 23 48 22 22 22 50 50 51 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 15 43 43 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 4 12 12 16 17 17 19 44 44 20 45 45 20 21 21 18 46 46 18 47 47 3 18 18 23 48 49 48 49 49 50 51 52 51 52 52 116.4786 126.3511 118.2717 115.3773 111.4156 109.864 109.8644 109.9244 109.9244 105.6903 111.3741 109.9378 109.9382 109.8101 109.81 105.8209 111.0795 109.735 109.7348 110.1318 110.1325 105.8965 111.4315 109.8883 109.8883 109.8609 109.861 105.7549 111.3992 110.4758 110.4765 109.6319 109.6318 105.0328 111.4713 109.9835 109.9835 109.7592 109.7595 105.7236 111.7135 109.8664 109.8668 109.703 109.7032 105.8176 110.5253 109.7142 109.7144 110.3401 110.3399 106.112 111.1726 111.6276 111.6274 107.4003 107.4006 107.3816 121.8313 125.1931 112.9756 117.0991 122.6145 120.2864 119.5326 120.8736 119.5939 119.5473 120.4031 120.0496 119.8683 118.3036 121.828 120.3111 120.4205 119.2684 120.4543 120.1667 119.379 120.8105 110.9851 128.2044 103.7765 107.6317 107.6313 113.7056 113.7056 109.8653 111.2116 111.3924 111.3924 108.0018 108.0018 106.6378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D126 D127 D128 22 22 21 21 21 15 15 43 43 14 14 43 43 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 9 9 38 38 39 39 4 4 17 17 4 4 16 16 15 15 44 44 15 15 45 45 20 20 21 21 19 19 21 21 19 19 20 20 2 2 2 48 48 48 49 49 49 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 21 21 22 22 22 14 14 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 3 18 23 48 49 1 12 1 12 16 17 16 17 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 14 38 39 14 38 39 14 38 39 13 36 37 13 36 37 13 36 37 40 41 42 40 41 42 40 41 42 1 4 1 4 1 4 19 44 19 44 20 45 20 45 18 46 18 46 18 47 18 47 16 46 16 46 17 47 17 47 2 3 2 3 50 51 52 50 51 52 50 51 52 -0.0001 -179.9999 179.9969 59.1813 -59.1876 -0.0008 179.9993 179.9983 -0.0016 179.9992 -0.001 0.0001 179.9999 179.994 -58.0609 58.0487 -57.9391 64.006 -179.8844 57.9268 179.8719 -64.0185 179.9971 57.9807 -57.9857 57.9651 -64.0513 179.9822 -57.9704 -179.9868 64.0468 179.9985 57.9845 -57.9875 57.9794 -64.0346 179.9935 -57.982 -179.996 64.0321 179.99 -57.902 57.8816 -58.2248 63.8832 179.6668 58.2046 -179.6874 -63.9039 179.9993 -58.0233 58.0213 -57.9709 64.0066 -179.9488 57.9694 179.9468 -64.0086 179.9999 58.1012 -58.1017 57.4055 -64.4931 179.304 -57.4049 -179.3036 64.4935 -179.9956 58.016 -58.0067 57.8974 -64.091 179.8863 -57.8883 -179.8767 64.1006 179.9906 60.0866 -60.1051 -57.9271 -177.8312 61.9772 57.9076 -61.9964 177.812 0.0019 -179.9981 121.5314 -58.4687 -121.5275 58.4724 179.9996 -0.0005 -0.0003 179.9996 -179.9996 0.0006 0.0003 -179.9995 0.0001 -179.9999 -179.9998 0.0003 -0.0001 180.0 179.9998 -0.0002 0.0002 -179.9999 -179.9999 0.0001 -0.0002 179.9998 179.9999 -0.0002 -179.9975 0.0027 0.0024 -179.9974 -179.9997 59.4647 -59.464 -63.3671 176.0973 57.1685 63.3682 -57.1674 -176.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 312 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 12444 LenP2D= 38136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.36D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00299 0.00302 0.00306 0.00308 0.00310 0.00334 0.00408 0.00524 0.00589 0.00755 0.00898 0.01102 0.01360 0.01365 0.01369 0.01720 0.01787 0.01955 0.01991 0.02036 0.02049 0.02092 0.02111 0.02133 0.02137 0.03407 0.03407 0.03412 0.03419 0.03452 0.03475 0.03500 0.03964 0.04723 0.04768 0.04769 0.04770 0.04778 0.04797 0.04808 0.05206 0.05388 0.05483 0.05553 0.05582 0.05665 0.05820 0.05920 0.08279 0.08383 0.08408 0.08416 0.08433 0.08436 0.08441 0.09399 0.11115 0.12169 0.12245 0.12257 0.12270 0.12283 0.12285 0.12289 0.12893 0.13503 0.14872 0.15438 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16014 0.16068 0.21325 0.21850 0.21899 0.21903 0.21906 0.21909 0.21912 0.21927 0.21990 0.22301 0.22974 0.23066 0.23272 0.23999 0.24762 0.24981 0.25000 0.25349 0.25603 0.28859 0.28948 0.28980 0.28999 0.29014 0.29130 0.29580 0.29996 0.30950 0.31752 0.32526 0.32598 0.32645 0.32670 0.32849 0.32850 0.32861 0.32868 0.32894 0.32896 0.32898 0.32903 0.32909 0.32923 0.32929 0.33053 0.33286 0.33303 0.33558 0.33815 0.33895 0.34027 0.34136 0.34140 0.34175 0.34239 0.34273 0.34486 0.35155 0.36193 0.37136 0.38789 0.40529 0.41449 0.43839 0.43969 0.44724 0.45536 0.47451 0.48741 0.52461 0.80882 0.97420 RFO step: Lambda=-9.80943650D-08. 1 2 3 0.00133219 0.00000177 0.00000000 0.00000085 0.00000029 0.00000029 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 A92 A93 A94 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 D126 D127 D128 2.38766 2.64593 2.82085 2.37891 2.65276 2.68125 1.93460 2.91997 2.92004 2.09748 2.09748 2.92026 2.09838 2.09841 2.91826 2.09911 2.09913 2.92040 2.09810 2.09809 2.91027 2.09063 2.09076 2.92108 2.09834 2.09835 2.91794 2.09629 2.09628 2.90410 2.09854 2.09847 2.08933 2.09098 2.09097 2.69245 2.68939 2.64966 2.07422 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-0.00024 -0.00005 -0.00015 -0.00024 -0.00005 -0.00016 -0.00025 -0.00005 2.38765 2.64561 2.82085 2.37890 2.65275 2.68143 1.93458 2.91994 2.92000 2.09751 2.09752 2.92022 2.09842 2.09845 2.91818 2.09915 2.09917 2.92036 2.09814 2.09813 2.91032 2.09066 2.09081 2.92105 2.09838 2.09839 2.91790 2.09632 2.09632 2.90392 2.09857 2.09849 2.08940 2.09105 2.09104 2.69244 2.68940 2.64976 2.07426 2.65900 2.06131 2.68313 2.68115 2.80917 2.06876 2.06646 2.88231 2.08858 2.08867 2.08888 2.08530 2.08530 2.01963 2.25602 2.01657 2.01060 1.97624 1.90776 1.90775 1.90726 1.90722 1.85359 1.97891 1.90723 1.90725 1.90636 1.90622 1.85370 1.97229 1.90398 1.90377 1.91259 1.91286 1.85462 1.97801 1.90735 1.90729 1.90680 1.90679 1.85346 1.95956 1.92038 1.92011 1.90581 1.90621 1.84838 1.97846 1.90813 1.90813 1.90578 1.90569 1.85349 1.97270 1.90515 1.90510 1.91163 1.91164 1.85382 1.97250 1.91577 1.91623 1.90036 1.90139 1.85371 1.94672 1.93714 1.93713 1.88111 1.88111 1.87782 2.15327 2.15518 1.97474 2.04682 2.14972 2.08665 2.10209 2.09197 2.08912 2.08461 2.08156 2.11702 2.07852 2.06278 2.14188 2.09991 2.11302 2.07025 2.11459 2.09178 2.07681 2.13848 1.95917 2.18554 1.86349 1.89147 1.89117 1.96535 1.96518 1.88470 1.91600 1.93629 1.93644 1.89078 1.89076 1.89234 -0.00054 3.14066 3.13810 1.01679 -1.02414 -0.00046 3.13975 3.14111 -0.00187 3.14045 -0.00112 -0.00112 3.14050 3.13987 -1.01240 1.00912 -1.01267 1.11825 3.13976 1.00929 3.14021 -1.12147 3.14035 1.00829 -1.01059 1.00942 -1.12264 -3.14152 -1.01196 3.13916 1.12029 3.14084 1.00988 -1.01143 1.00944 -1.12152 3.14035 -1.01101 3.14121 1.11990 3.13945 -1.01729 1.01269 -1.01651 1.10993 3.13991 1.01230 3.13874 -1.11447 3.14057 -1.01209 1.01016 -1.01135 1.11917 3.14143 1.00938 3.13990 -1.12103 3.13723 1.01221 -1.01928 1.00250 -1.12252 3.12917 -1.01129 -3.13631 1.11539 3.14131 1.00936 -1.00995 1.00948 -1.12247 3.14140 -1.01011 3.14113 1.12182 3.14141 1.04350 -1.04387 -1.01346 -3.11137 1.08445 1.01315 -1.08476 3.11106 -0.01300 3.12998 2.12066 -1.01954 -2.14800 0.99498 -3.14123 0.00010 0.00034 -3.14152 3.14130 -0.00002 -0.00027 -3.14159 -0.00006 3.14126 -3.14138 -0.00007 -0.00008 -3.14154 3.14123 -0.00022 -0.00029 3.14157 3.14075 -0.00058 0.00036 -3.14136 -3.14065 0.00081 -3.14118 0.00001 -0.00016 3.14102 3.13997 1.05074 -1.05390 -1.06938 3.12457 1.01993 1.06661 -1.02262 -3.12727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000013 0.004878 0.001332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.048725e-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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 18 19 20 22 22 22 23 23 23 14 21 22 21 14 15 43 6 7 24 25 8 26 27 9 28 29 10 30 31 12 32 33 11 34 35 13 36 37 14 38 39 40 41 42 16 17 19 44 20 45 19 20 21 46 47 23 48 49 50 51 52 1.2635 1.4002 1.4927 1.2589 1.4038 1.4189 1.0237 1.5452 1.5452 1.1099 1.1099 1.5453 1.1104 1.1104 1.5443 1.1108 1.1108 1.5454 1.1103 1.1103 1.5401 1.1063 1.1064 1.5458 1.1104 1.1104 1.5441 1.1093 1.1093 1.5368 1.1105 1.1105 1.1056 1.1065 1.1065 1.4248 1.4232 1.4021 1.0976 1.4071 1.0908 1.4199 1.4187 1.4864 1.0947 1.0935 1.5253 1.1052 1.1053 1.1054 1.1034 1.1034 -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 = 0.0001|-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 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 A92 A93 A94 21 14 14 15 6 6 6 7 7 24 5 5 5 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 12 12 32 8 8 8 11 11 34 10 10 10 13 13 36 9 9 9 14 14 38 11 11 11 40 40 41 1 1 4 4 4 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 2 2 3 2 2 2 23 23 48 22 22 22 50 50 51 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 15 43 43 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 4 12 12 16 17 17 19 44 44 20 45 45 20 21 21 18 46 46 18 47 47 3 18 18 23 48 49 48 49 49 50 51 52 51 52 52 115.7155 129.2674 115.5278 115.2048 113.2302 109.3074 109.3066 109.2784 109.2756 106.2013 113.3832 109.2772 109.278 109.2266 109.2191 106.2062 113.004 109.0908 109.078 109.5841 109.5987 106.2596 113.3323 109.2833 109.2801 109.2517 109.252 106.1932 112.274 110.0286 110.0135 109.196 109.2177 105.9058 113.3569 109.3286 109.3288 109.1926 109.1887 106.1953 113.027 109.1569 109.1544 109.5281 109.529 106.2164 113.0125 109.77 109.7923 108.8879 108.9291 106.2162 111.5404 110.9892 110.988 107.7807 107.7809 107.5895 123.3756 123.4748 113.1497 117.2787 123.1701 119.5512 120.4456 119.8544 119.7 119.4405 119.2653 121.2941 119.0908 118.1924 122.7168 120.3137 121.0706 118.6157 121.1582 119.8461 118.9957 122.5148 112.2537 125.2316 106.773 108.3717 108.3535 112.6069 112.5982 107.9841 109.7661 110.9447 110.9519 108.3342 108.3333 108.4288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D125 D126 D127 22 22 21 21 21 15 15 43 43 14 14 43 43 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 9 9 38 38 39 39 4 4 17 17 4 4 16 16 15 15 44 44 15 15 45 45 20 20 21 21 19 19 21 21 19 19 20 20 2 2 2 48 48 48 49 49 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 21 21 22 22 22 14 14 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 3 18 23 48 49 1 12 1 12 16 17 16 17 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 14 38 39 14 38 39 14 38 39 13 36 37 13 36 37 13 36 37 40 41 42 40 41 42 40 41 42 1 4 1 4 1 4 19 44 19 44 20 45 20 45 18 46 18 46 18 47 18 47 16 46 16 46 17 47 17 47 2 3 2 3 50 51 52 50 51 52 50 51 -0.0395 179.9479 179.8132 58.2695 -58.6636 -0.0289 179.9553 179.9563 -0.0596 179.9181 -0.0805 -0.0671 179.9343 179.8851 -58.0211 57.8002 -58.037 64.0568 179.8781 57.8112 179.905 -64.2737 179.9143 57.7546 -57.9165 57.8202 -64.3395 -180.0106 -57.9946 179.8457 64.1747 179.945 57.8492 -57.9611 57.823 -64.2728 179.9169 -57.9373 179.9668 64.1565 179.859 -58.3043 58.0053 -58.2581 63.5786 179.8883 57.9819 179.8186 -63.8717 179.935 -57.9952 57.8702 -57.9516 64.1182 179.9836 57.8255 179.8952 -64.2394 179.7732 58.0109 -58.3953 57.4631 -64.2992 179.2945 -57.9206 -179.6829 63.9108 179.9796 57.8283 -57.8698 57.8341 -64.3172 179.9847 -57.8776 179.9712 64.273 179.9915 59.7881 -59.8057 -58.0654 -178.2688 62.1374 58.051 -62.1524 178.2538 -0.5501 179.4658 121.7072 -58.2769 -122.8656 57.1503 -179.978 0.0044 0.0206 -179.997 179.9827 -0.0061 -0.0158 -180.0046 -0.0061 179.981 -179.9886 -0.0014 -0.0033 -180.0008 179.9853 -0.0122 -0.0128 179.9997 179.9535 -0.034 0.0176 -179.9848 -179.9471 0.0505 -179.9829 0.004 -0.018 179.969 179.9161 60.2168 -60.3814 -61.262 179.0388 58.4406 61.1214 -58.5778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2081999999998 AuxInfo=1/0/N:13,23,11,22,10,8,6,5,7,9,12,19,20,16,17,18,15,14,21,4,1,3,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:52O1OO1NCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s10;s9;s11;s1s4s12;s4;s15;s15;;s16s18;s17s18;s2s3s18;s2;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s16;s17;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0724510 0.0420913 0.0406147 -10.01339 -9.96224 -9.94799 -9.91469 -9.91359 -9.91345 -9.91201 -9.90761 -9.89980 -9.89346 -9.88996 -9.88677 -9.88490 -9.88328 -9.88326 -9.88160 -9.88117 -9.87281 -1.01599 -0.99278 -0.93188 -0.86897 -0.78720 -0.74165 -0.72600 -0.71383 -0.69950 -0.68789 -0.68408 -0.65941 -0.62152 -0.59895 -0.57283 -0.57131 -0.55303 -0.52736 -0.51904 -0.51361 -0.51030 -0.50532 -0.49051 -0.47125 -0.44503 -0.44118 -0.43510 -0.42448 -0.41147 -0.40462 -0.40011 -0.38805 -0.38481 -0.38336 -0.38259 -0.37782 -0.37345 -0.36505 -0.35879 -0.35809 -0.35532 -0.34515 -0.33714 -0.33626 -0.33250 -0.32438 -0.31408 -0.31176 -0.30813 -0.30289 -0.30003 -0.29192 -0.29125 -0.28395 -0.28335 -0.27794 -0.27504 -0.27144 -0.25131 -0.24878 -0.23499 -0.22201 -0.21717 -0.20349 -0.07444 -0.04004 -0.02652 0.02866 0.04228 0.07190 0.07533 0.08494 0.09114 0.09335 0.09666 0.09846 0.10640 0.11297 0.11865 0.12006 0.12441 0.13307 0.13902 0.14386 0.14950 0.15230 0.15414 0.16017 0.16252 0.16641 0.16693 0.17138 0.17896 0.18010 0.18212 0.18433 0.18438 0.18734 0.19608 0.19703 0.19993 0.20039 0.20455 0.21289 0.21405 0.21930 0.22400 0.22994 0.23582 0.23835 0.24217 0.24568 0.24702 0.24756 0.25115 0.26275 0.26414 0.27357 0.27795 0.27925 0.28027 0.28980 0.29127 0.29404 0.29873 0.30270 0.30761 0.30821 0.31241 0.31432 0.32382 0.32650 0.32920 0.33389 0.34215 0.34478 0.35041 0.35823 0.35952 0.36868 0.37200 0.37443 0.38167 0.38521 0.39138 0.40069 0.40464 0.40852 0.42131 0.43551 0.43570 0.43861 0.44775 0.44787 0.45579 0.46307 0.47103 0.47561 0.49370 0.49455 0.50261 0.50932 0.51163 0.51568 0.52661 0.54047 0.54816 0.54842 0.55452 0.57502 0.58190 0.61381 0.61906 0.62831 0.63957 0.65623 0.66915 0.68970 0.72321 0.73562 0.73875 0.76986 0.79236 0.79427 0.81061 0.82959 0.83902 0.84898 0.85464 0.87296 0.88006 0.89020 0.90752 0.92726 0.92783 0.94009 0.95743 0.96217 0.96800 0.96980 0.97343 0.97561 0.98766 0.99757 1.00724 1.01999 1.02661 1.02782 1.05237 1.06545 1.06794 1.08312 1.08409 1.09500 1.09727 1.10773 1.11432 1.12163 1.13313 1.13680 1.17283 1.17312 1.17588 1.18551 1.19161 1.20100 1.20553 1.22937 1.23924 1.28032 1.29030 1.29256 1.33847 1.36387 1.40493 1.41975 1.46730 1.49194 1.52832 1.68061 1.70693 1.78001 22.28779 22.44146 22.49963 22.50397 22.51068 22.55666 22.57225 22.58771 22.59175 22.61854 22.63082 22.64878 22.67193 22.67389 22.68346 22.69346 22.69640 22.73883 22.79793 31.50344 41.53237 41.54331 41.57704 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 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0.00995 0.01272 0.01635 -0.00361 -0.00630 0.06439 0.00055 -0.01970 0.00173 -0.00555 -0.01807 -0.03935 0.12858 0.12273 -0.00303 0.00964 -0.09026 0.09822 0.01317 0.01229 0.01385 -0.03358 0.00592 -0.00711 0.00579 0.10394 -0.02745 0.00017 -0.08528 -0.04578 -0.00061 -0.00117 -0.00794 0.00391 0.01948 -0.00040 -0.13966 0.00005 0.00533 0.02224 0.00007 -0.00093 0.00017 0.00865 -0.00073 -0.00056 -0.00275 0.00014 -0.00570 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 52 H 1S 2S 1 -2.8740 1.5313 -0.0297 3.2567 -147.6696 -131.8064 -140.5298 -17.1656 0.3489 -0.1810 -7.6676 8.1955 -0.5279 -17.1656 0.3489 -0.1810 146.1368 33.0426 2.9438 70.0594 -156.1305 4.0759 35.7299 2.1736 0.4112 -0.5538 -33066.8250 -1327.1840 -215.3285 -1155.0714 18.9366 93.5785 9.5445 -3.9139 11.4944 -5564.8385 -5399.8435 -272.2799 4.1407 -2.2509 18.8745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:13,23,11,22,10,8,6,5,7,9,12,19,20,16,17,18,15,14,21,4,1,3,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:52O1OO1NCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s10;s9;s11;s1s4s12;s4;s15;s15;;s16s18;s17s18;s2s3s18;s2;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s16;s17;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1998565 0.0402070 0.0390087 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= 247 247 247 248 248 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 12279 LenP2D= 37605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.80D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1019.93868480367 -1019.93541328192 0.003271521754 -1020.33587508309 -0.400461801177 -1020.27827549532 0.057599587775 -1020.48972320521 -0.211447709895 -1020.52913018068 -0.039406975468 -1020.53077488775 -0.001644707067 -1020.53145617906 -0.000681291314 -1020.53149464086 -0.000038461801 -1020.53155068881 -0.000056047944 -1020.53154932508 0.000001363724 -1020.53155290086 -0.000003575779 -1020.53155417801 -0.000001277146 -1020.53155440019 -0.000000222183 -1020.53155440857 -0.000000008377 -1020.53155440894 -0.000000000367 -1020.53155440894 -0.000000000002 -1020.53155440893 0.000000000010 -1020.53155441 18 1.016236639160e+03 -5.767564434534e+03 2.035826536874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270942 IEndB= 270942 NGot= 402653184 MDV= 402482115 LenX= 402482115 LenY= 402398730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13072820e+00 6.02468909e-01 -1.17015329e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 7 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 1 1 0.002753182 -0.073342062 0.001410655 -0.009509307 -0.016152746 0.000306530 0.043734357 0.054002290 -0.001033683 0.001558222 -0.006829382 0.000129734 -0.000728456 0.006146466 -0.000111722 0.000904844 -0.006794951 0.000125592 0.001940253 -0.005688158 0.000104585 -0.001089088 0.006392991 -0.000115752 0.001534465 0.000574786 -0.000006383 -0.000388407 -0.006441432 0.000119189 -0.001056294 0.000556847 0.000003042 -0.007717901 -0.000435651 -0.000003270 -0.005502550 -0.003091385 0.000061627 0.009533123 0.078151567 -0.001502255 -0.017071673 0.010230894 -0.000197856 -0.001668967 -0.000855184 0.000019350 -0.008100481 -0.015599773 0.000302063 0.007170325 0.002180587 -0.000038400 0.006837536 0.008648931 -0.000165812 0.004774335 -0.008153321 0.000151629 -0.036257712 -0.034237336 0.000647622 -0.002403386 -0.000567642 0.000002906 0.003300569 -0.007637409 0.000146393 0.000068474 0.000364449 0.001776553 0.000054754 0.000273741 -0.001784062 0.000077789 0.000154074 0.002088337 0.000063941 0.000050328 -0.002098053 -0.000216500 0.000338400 0.002175582 -0.000231200 0.000229089 -0.002191816 -0.000017233 0.000075392 0.002015276 -0.000031072 -0.000024601 -0.002011385 -0.000426714 0.002175807 -0.000694546 -0.000441494 0.002175880 0.000613319 0.000026757 0.000204882 0.002267242 0.000013051 0.000093754 -0.002278812 0.000806465 0.000171906 0.001220728 0.000801102 0.000105735 -0.001228120 0.001386491 -0.000437009 -0.000016704 0.001384897 -0.000453909 0.000038940 -0.005783445 -0.004083552 0.000074034 -0.000007000 0.003721505 -0.005797439 -0.000021832 0.003930671 0.005650591 -0.002575383 -0.001132502 0.000022390 -0.003644464 0.005947491 -0.000112471 0.002505301 0.005227706 -0.000104737 0.001083194 -0.000810423 0.000020254 -0.000274598 0.001794744 -0.000031774 0.004310015 -0.000495941 -0.000916410 0.004311532 -0.000462796 0.000936689 0.005787813 -0.001694729 0.000034957 -0.000779275 0.000674132 -0.004031500 -0.000778355 0.000826848 0.004007153 0.078151567 0.011624690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1020.54508778545 -1020.54515055593 -0.000062770478 -1020.54513660941 0.000013946526 -1020.54515205947 -0.000015450063 -1020.54552997873 -0.000377919264 -1020.54553207918 -0.000002100448 -1020.54553113048 0.000000948701 -1020.54553234911 -0.000001218629 -1020.54553240222 -0.000000053107 -1020.54553240294 -0.000000000727 -1020.54553240305 -0.000000000110 -1020.54553240303 0.000000000021 -1020.54553240 12 1.015299812679e+03 -5.719538726656e+03 2.012316963793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270942 IEndB= 270942 NGot= 402653184 MDV= 402482115 LenX= 402482115 LenY= 402398730 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. (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 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 -18.797591 -18.750148 -18.749802 -14.054460 -10.020640 -10.017144 -9.969174 -9.952253 -9.922291 -9.920414 -9.918833 -9.917854 -9.914972 -9.908014 -9.895356 -9.893262 -9.893057 -9.888073 -9.886767 -9.886379 -9.884997 -9.884334 -9.878066 -0.997378 -0.963080 -0.919437 -0.875520 -0.785553 -0.737809 -0.722722 -0.711911 -0.697244 -0.687403 -0.684997 -0.657497 -0.623071 -0.600482 -0.575332 -0.572896 -0.555360 -0.529100 -0.520344 -0.513151 -0.508430 -0.507779 -0.493603 -0.470070 -0.440487 -0.438794 -0.430461 -0.422371 -0.411575 -0.402995 -0.401811 -0.387903 -0.383824 -0.382072 -0.381734 -0.374021 -0.371523 -0.364975 -0.359764 -0.356693 -0.354340 -0.348334 -0.337664 -0.336103 -0.329305 -0.323415 -0.313570 -0.313216 -0.309089 -0.303031 -0.301444 -0.293988 -0.286939 -0.284789 -0.277085 -0.276841 -0.274783 -0.270957 -0.259395 -0.249857 -0.236389 -0.221544 -0.214044 -0.207271 -0.083746 -0.045916 -0.035429 0.018584 0.036546 0.059227 0.074734 0.083860 0.089236 0.090637 0.092791 0.096748 0.108628 0.108701 0.109478 0.119926 0.125449 0.133242 0.136366 0.140749 0.145061 0.150297 0.155803 0.157453 0.158668 0.161416 0.166122 0.167507 0.172345 0.175790 0.177546 0.178019 0.180383 0.180821 0.188158 0.192251 0.193526 0.194999 0.196856 0.205507 0.207614 0.208014 0.217286 0.222696 0.231493 0.233815 0.234049 0.237144 0.242790 0.247571 0.249031 0.257271 0.263490 0.267260 0.273067 0.274455 0.279964 0.285714 0.288473 0.289552 0.292676 0.302154 0.303516 0.307343 0.308031 0.312633 0.319232 0.323734 0.326875 0.331508 0.336922 0.340518 0.346533 0.349815 0.357063 0.362056 0.368791 0.370541 0.374898 0.378952 0.384956 0.392970 0.397935 0.399867 0.409000 0.425818 0.427173 0.429817 0.437604 0.447712 0.448725 0.453957 0.456721 0.473107 0.488539 0.490225 0.491356 0.501046 0.503228 0.504115 0.508741 0.518375 0.530754 0.539762 0.545058 0.547646 0.572940 0.609933 0.610502 0.618649 0.624790 0.651928 0.661164 0.683506 0.709092 0.726462 0.734012 0.766277 0.782555 0.790550 0.802602 0.824200 0.833804 0.844219 0.849001 0.868788 0.874400 0.884055 0.900128 0.919977 0.924817 0.935610 0.949072 0.950928 0.958806 0.967559 0.969249 0.973657 0.981562 0.992453 1.002675 1.016192 1.021244 1.030521 1.045611 1.056762 1.067029 1.070524 1.077357 1.082668 1.085213 1.087273 1.112253 1.117419 1.123524 1.129256 1.157481 1.167081 1.170219 1.172753 1.181229 1.188984 1.203232 1.218098 1.236721 1.266791 1.273863 1.278492 1.329161 1.355385 1.402141 1.418510 1.463994 1.482695 1.550512 1.676088 1.702445 1.762484 22.279282 22.433262 22.488589 22.497107 22.504355 22.552791 22.568123 22.581129 22.585070 22.614833 22.620115 22.642530 22.660081 22.664492 22.677880 22.686981 22.692357 22.723405 22.775133 31.492487 41.522321 41.542643 41.564112 29.115718 29.117232 29.117145 22.044460 15.956205 15.957780 15.957069 15.959780 15.953446 15.954337 15.955937 15.954520 15.954251 15.954053 15.957859 15.958069 15.956589 15.958078 15.958113 15.958937 15.958200 15.958224 15.957724 2.477553 2.465241 2.804320 2.100609 1.563455 1.368804 1.404469 1.535011 1.449903 1.618236 1.533018 1.451519 1.530582 1.566557 1.560819 1.501679 1.535132 1.540913 1.448599 1.239238 1.326865 1.498603 1.345192 1.562601 1.541034 0.880733 1.116828 0.861169 1.667818 0.945017 1.358102 2.025342 1.260461 1.167866 1.070941 1.234332 1.554000 1.337572 1.089380 1.370242 1.583194 1.274839 1.624466 1.092900 1.251492 1.184792 1.310879 1.439104 1.399489 1.237345 1.127891 2.066891 1.190658 1.090932 1.171089 1.488020 1.199889 1.010421 1.539609 2.167225 1.236080 2.448162 2.384345 1.646708 1.873492 1.393839 2.150989 2.001256 1.255285 2.182706 1.069623 0.972437 1.190035 1.158053 1.103525 1.034344 1.816282 1.112151 1.132606 1.149191 1.134310 1.736533 1.234579 1.002699 1.249941 1.245035 1.293580 1.357306 1.268702 1.222385 1.096369 1.293772 1.317745 1.456408 1.349499 1.134224 1.153363 1.009857 1.475338 1.214013 1.118365 1.618648 1.091913 1.765095 1.285579 1.351912 1.298328 1.539864 1.696933 1.619696 1.729711 1.531883 1.650112 1.126528 1.378180 1.502770 1.171440 1.540183 1.447039 1.591806 1.255527 1.626526 1.167157 1.563374 1.618871 1.075902 1.551829 1.605575 1.039764 1.199661 1.541523 1.322311 1.731169 1.318784 1.692178 1.648166 1.772010 2.010664 1.405989 1.914819 1.667184 1.401154 2.035818 1.783380 2.071637 1.920880 1.845786 1.442674 2.276902 2.437734 2.405404 1.407058 2.411909 1.450141 2.490233 2.483485 2.312289 1.357850 1.385147 2.329421 2.175955 2.669384 2.889885 1.461963 2.701855 2.428653 2.424119 2.727084 1.192166 1.961981 2.188897 1.953541 2.510916 2.650519 2.609719 2.018152 2.094291 2.326417 2.653888 2.682778 2.218011 2.171172 2.235186 2.622878 2.643530 2.902815 2.812665 2.743035 2.975205 2.979294 2.887652 2.926749 2.480998 2.968562 2.862096 3.044503 2.925491 3.007468 2.976992 3.021271 3.085267 2.375554 3.063721 3.045388 2.845087 3.086085 3.000972 2.430784 2.894663 2.951801 2.467636 2.665153 2.588820 2.641065 2.612165 2.611672 2.566532 2.642770 2.707211 2.832207 2.651886 2.551025 2.545573 2.616753 2.716564 2.639760 2.634804 2.620483 3.066205 2.670775 2.860131 2.710549 2.813458 2.838835 3.021611 3.387303 3.145537 3.016877 2.860109 5.059670 4.989334 5.401661 57.410691 57.408105 57.410125 57.404394 57.415196 57.415408 57.406901 57.401789 57.412246 57.406733 57.382248 57.397208 57.391293 57.384369 57.376077 57.376444 57.371782 57.399000 57.382139 80.072111 105.849248 105.845498 105.840266 1.015299812679D+03 PT3397.200S 2018-04-13T02:04:21.000+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 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|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|52 H 1S|2S 1.13241 0.85926 0.97049 0.83985 1.32726 1.08023 1.01461 0.42237 0.19260 0.36435 1.13234 0.85931 0.94650 0.89145 1.08028 1.10027 1.26091 0.28077 0.25952 0.47202 1.13243 0.85924 0.97018 0.83833 1.18204 1.20614 1.02724 0.29727 0.34738 0.37629 1.15917 0.83107 0.82228 0.76850 0.96417 0.98012 1.16397 0.12385 0.17233 0.49650 1.17429 0.81420 0.72378 0.61389 0.86662 0.87833 0.91693 0.05061 0.13521 0.21833 1.17429 0.81420 0.72390 0.61166 0.86751 0.87955 0.91441 0.05284 0.13998 0.21306 1.17428 0.81420 0.72302 0.61539 0.86831 0.88139 0.91389 0.05109 0.14023 0.19617 1.17429 0.81420 0.72427 0.61117 0.86759 0.87888 0.91521 0.04777 0.13896 0.20967 1.17427 0.81423 0.72313 0.61739 0.85471 0.87932 0.93061 0.03298 0.09963 0.24238 1.17430 0.81422 0.72532 0.60506 0.86668 0.87847 0.91451 0.04455 0.13361 0.20344 1.17429 0.81427 0.72484 0.59936 0.86133 0.88201 0.91684 0.04318 0.14344 0.20035 1.17423 0.81413 0.72170 0.66682 0.86998 0.90181 0.92109 0.10397 0.18569 0.23805 1.17423 0.81433 0.72646 0.67267 0.88590 0.91143 0.92145 0.15786 0.21097 0.23472 1.17452 0.81399 0.79062 0.24879 0.90153 0.86288 0.72977 0.06502 0.04470 0.15110 1.17441 0.81405 0.76988 0.29880 0.81999 0.95920 0.78957 -0.09406 -0.21096 0.19381 1.17430 0.81407 0.74589 0.54459 0.92616 0.92237 0.79984 0.11228 0.15445 0.26558 1.17431 0.81403 0.74907 0.54957 0.94998 0.92619 0.76949 0.05063 0.10990 0.23717 1.17427 0.81390 0.75225 0.44814 0.89352 0.93157 0.81625 -0.06784 -0.22968 0.23632 1.17437 0.81399 0.75419 0.54879 0.94034 0.94107 0.73823 0.09736 0.12349 0.21813 1.17438 0.81391 0.75286 0.58321 0.93177 0.95582 0.72910 0.01720 0.16832 0.22213 1.17450 0.81381 0.80454 0.18719 0.94346 0.80666 0.74804 0.07542 0.10800 0.16709 1.17442 0.81420 0.75233 0.58964 0.69745 0.91029 0.97841 0.04697 0.05461 0.20324 1.17420 0.81434 0.72721 0.67449 0.93117 0.86398 0.93682 0.21881 0.11501 0.22932 0.51475 0.28420 0.51475 0.28420 0.51538 0.28805 0.51538 0.28805 0.51537 0.29207 0.51538 0.29208 0.51506 0.28921 0.51506 0.28921 0.51117 0.26583 0.51117 0.26583 0.51509 0.29326 0.51509 0.29327 0.51501 0.28793 0.51501 0.28793 0.50809 0.25114 0.50810 0.25114 0.51569 0.26573 0.51519 0.27183 0.51519 0.27183 0.49795 0.19538 0.51958 0.24926 0.50264 0.18708 0.51149 0.22241 0.51084 0.21591 0.51389 0.25977 0.51389 0.25977 0.51146 0.27694 0.51065 0.25809 0.51065 0.25809 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 52 O O O N 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 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H 1S|2S 1.13252 0.85919 0.97382 0.86383 1.32661 1.03950 1.01265 0.44018 0.21243 0.37848 1.13240 0.85927 0.94970 0.90341 1.05574 1.09934 1.25921 0.26819 0.28942 0.47194 1.13253 0.85917 0.97404 0.85884 1.20123 1.15158 1.02373 0.34350 0.33131 0.38863 1.15915 0.83109 0.82362 0.75677 0.96997 0.98627 1.16172 0.10973 0.16887 0.48690 1.17431 0.81421 0.72336 0.62069 0.85817 0.87737 0.91696 0.04855 0.13822 0.21349 1.17431 0.81421 0.72347 0.61888 0.85945 0.87759 0.91393 0.05040 0.14360 0.20403 1.17430 0.81421 0.72254 0.62290 0.86054 0.87877 0.91302 0.04954 0.14375 0.18858 1.17431 0.81422 0.72382 0.61838 0.85941 0.87725 0.91477 0.04660 0.14201 0.20258 1.17428 0.81423 0.72379 0.61798 0.84564 0.88106 0.93477 0.03015 0.10205 0.23820 1.17432 0.81423 0.72486 0.61182 0.85881 0.87666 0.91361 0.04207 0.13776 0.19881 1.17431 0.81428 0.72446 0.60721 0.85273 0.87941 0.91665 0.04458 0.14476 0.19839 1.17426 0.81414 0.72169 0.67333 0.86251 0.89710 0.91999 0.10399 0.19159 0.22980 1.17426 0.81436 0.72497 0.68416 0.87934 0.90350 0.91571 0.16067 0.20643 0.23309 1.17458 0.81403 0.78903 0.27458 0.89067 0.85151 0.72151 0.08239 0.03729 0.16389 1.17442 0.81409 0.76923 0.30728 0.81448 0.95728 0.78903 -0.09841 -0.21094 0.19527 1.17433 0.81409 0.74524 0.55829 0.92208 0.91351 0.79676 0.11788 0.13786 0.26807 1.17434 0.81405 0.75017 0.55538 0.93814 0.92431 0.76653 0.05793 0.12086 0.23823 1.17431 0.81393 0.75143 0.46697 0.88462 0.92577 0.81059 -0.07774 -0.22645 0.23843 1.17440 0.81401 0.75493 0.55765 0.93283 0.93936 0.73324 0.08575 0.12710 0.21773 1.17441 0.81395 0.75328 0.58759 0.92469 0.95074 0.72727 0.02582 0.15495 0.22591 1.17461 0.81384 0.80298 0.23835 0.92489 0.79257 0.73387 0.06395 0.10027 0.17801 1.17444 0.81422 0.75057 0.59674 0.67358 0.92246 0.97797 0.04668 0.06406 0.19859 1.17422 0.81436 0.72603 0.68226 0.92499 0.85989 0.93515 0.20905 0.11706 0.23167 0.51351 0.28993 0.51351 0.29007 0.51377 0.29535 0.51377 0.29548 0.51379 0.29865 0.51380 0.29878 0.51357 0.29582 0.51357 0.29588 0.51188 0.26559 0.51195 0.26639 0.51355 0.29904 0.51355 0.29910 0.51414 0.29058 0.51414 0.29059 0.50833 0.25321 0.50845 0.25387 0.51139 0.27297 0.51097 0.27950 0.51098 0.27948 0.49777 0.18939 0.51515 0.26151 0.50526 0.18524 0.51028 0.21971 0.51154 0.21861 0.51294 0.25879 0.51297 0.25892 0.50743 0.28148 0.50880 0.26127 0.50881 0.26127 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 52 O O O N 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 H H -0.239194 -0.288630 -0.264560 -0.454107 -0.385316 -0.379883 -0.368153 -0.373342 -0.362151 -0.352958 -0.356782 -0.588390 -0.696496 0.200524 0.488273 -0.448100 -0.339937 0.238142 -0.336981 -0.338596 0.176654 -0.219308 -0.674672 0.196558 0.196421 0.190876 0.190751 0.187562 0.187413 0.190617 0.190552 0.222526 0.221660 0.187410 0.187350 0.195280 0.195267 0.238464 0.237685 0.215634 0.209529 0.209546 0.312838 0.223340 0.309501 0.270010 0.269849 0.228274 0.228112 0.211090 0.229928 0.229920 0.00000 -9.22016968e-01 6.37676770e-01 -1.33624158e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3435 1.6208 -0.0340 2.8496 -141.0882 -135.3547 -140.9440 -18.4686 0.4837 -0.1279 -1.9592 3.7743 -1.8150 -18.4686 0.4837 -0.1279 205.8561 40.7388 2.9772 63.5877 -172.7541 5.3464 33.2964 6.0635 0.3731 -0.2008 -33597.1812 -1211.9261 -216.9255 -1194.4275 30.8111 160.7114 9.8436 -3.1235 12.0031 -5880.0231 -5665.1001 -247.2623 7.0779 -1.6123 44.8771 0 -1020.5455324 5.154E-9 2.635E-5 -1.4566504,2.8060685,-1.3494181,-13.730955,0.3596221,-0.0950586 C01 [X(C19H29N1O3)] -0.922017 0.6376768 -0.0133624 @ 0.000019730 0.000005042 0.000024974 -0.000059499 0.000088768 -0.000008604 -0.000013620 0.000026433 -0.000004480 -0.000074332 0.000039552 -0.000017691 0.000000225 0.000017229 0.000000765 -0.000000609 -0.000012812 -0.000000629 0.000010561 -0.000019919 -0.000000283 0.000001339 0.000017618 0.000000947 -0.000033780 0.000017276 -0.000004737 0.000001207 -0.000013852 -0.000000535 -0.000005888 0.000017674 0.000000064 0.000059808 -0.000014422 -0.000013966 0.000032689 -0.000006246 0.000000016 -0.000043082 -0.000022592 -0.000011627 0.000063198 -0.000024987 0.000007292 -0.000050736 0.000007802 -0.000002867 -0.000026154 -0.000005514 0.000001864 -0.000077671 0.000024307 -0.000007235 0.000037494 -0.000019169 0.000003436 -0.000019274 -0.000029466 0.000006311 0.000170819 -0.000139855 0.000014405 -0.000014623 0.000010914 0.000000024 0.000042942 0.000027762 0.000001443 -0.000001089 -0.000002411 0.000011303 0.000000293 -0.000002587 -0.000011045 0.000001059 0.000005231 0.000012355 -0.000000909 0.000003366 -0.000012541 0.000000756 0.000005003 0.000011546 -0.000000852 0.000004254 -0.000011805 -0.000000275 -0.000001387 0.000012178 0.000000129 -0.000002145 -0.000011898 0.000003284 -0.000005256 0.000007659 0.000001882 -0.000004942 -0.000011559 0.000001494 0.000007415 0.000011711 0.000000061 0.000005845 -0.000012368 0.000000519 -0.000002199 0.000008823 0.000000553 -0.000002868 -0.000008404 -0.000002269 -0.000003844 0.000014372 -0.000004272 0.000018642 0.000008275 -0.000015570 -0.000012947 0.000000164 -0.000002819 0.000014501 -0.000019876 -0.000003687 0.000015067 0.000019345 0.000018298 -0.000005720 -0.000004349 0.000003798 0.000017221 -0.000000500 0.000000680 0.000000708 -0.000002784 -0.000000348 0.000006631 -0.000001307 0.000006202 -0.000001279 -0.000001334 0.000003727 -0.000003308 0.000001842 0.000006359 -0.000006056 -0.000000638 -0.000008944 -0.000011944 -0.000000254 -0.000015613 -0.000013764 -0.000017588 -0.000013190 -0.000012772 0.000019791 290.2081999999998 AuxInfo=1/0/N:13,23,11,22,10,8,6,5,7,9,12,19,20,16,17,18,15,14,21,4,1,3,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:52O1OO1NCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s10;s9;s11;s1s4s12;s4;s15;s15;;s16s18;s17s18;s2s3s18;s2;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s16;s17;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000289856 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:13,23,11,22,10,8,6,5,7,9,12,19,20,16,17,18,15,14,21,4,1,3,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:52O1OO1NCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s10;s9;s11;s1s4s12;s4;s15;s15;;s16s18;s17s18;s2s3s18;s2;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s16;s17;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8442.inp" -scrdir="/scratch/" chk=000289856-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289856 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 16 16 16 14 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 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 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 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 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 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 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| 0.000161 0.000028 0.058665 0.017793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.138248e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1671.3764442738 288 668 288 87 87 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 52 52 52 1.00e+00 60 F C19H29NO3 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 0 290.2081999999998 AuxInfo=1/0/N:13,23,11,22,10,8,6,5,7,9,12,19,20,16,17,18,15,14,21,4,1,3,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:52O1OO1NCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s10;s9;s11;s1s4s12;s4;s15;s15;;s16s18;s17s18;s2s3s18;s2;s22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s16;s17;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1998564 0.0402070 0.0390087 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= 19306 NPrTT= 96711 LenC2= 12279 LenP2D= 37605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.80D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1019.95995704696 -1019.85803037875 0.101926668206 -1020.30802947836 -0.449999099612 -1020.33132733621 -0.023297857849 -1020.52010543824 -0.188778102031 -1020.54015808891 -0.020052650672 -1020.54434677233 -0.004188683415 -1020.54511837646 -0.000771604132 -1020.54517185738 -0.000053480921 -1020.54550866717 -0.000336809789 -1020.54550839794 0.000000269231 -1020.54550960143 -0.000001203484 -1020.54551161624 -0.000002014820 -1020.54551186369 -0.000000247446 -1020.54551187124 -0.000000007554 -1020.54551187172 -0.000000000475 -1020.54551187178 -0.000000000063 -1020.54551187181 -0.000000000031 -1020.54551187 18 1.015299877905e+03 -5.719538907868e+03 2.012317073817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271426 IEndB= 271426 NGot= 402653184 MDV= 402481631 LenX= 402481631 LenY= 402398246 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652372 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= 520000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 6.10D+02 1.98D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.23D+02 3.07D+00. 156 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 6.56D-01 6.02D-02. 155 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 3.92D-04 1.31D-03. 85 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 4.91D-08 2.27D-05. 9 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 5.81D-12 2.34D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.55D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 719 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.045 -6.014 211.777 0.277 0.138 138.339 527.125 17.153 426.934 0.700 0.674 232.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4678.600S 2018-04-13T02:24:06.000+02:00 -18.79759 -18.75015 -18.74980 -14.05446 -10.02064 -10.01714 -9.96917 -9.95225 -9.92229 -9.92041 -9.91883 -9.91785 -9.91497 -9.90801 -9.89535 -9.89326 -9.89306 -9.88807 -9.88677 -9.88638 -9.88500 -9.88433 -9.87807 -0.99738 -0.96308 -0.91944 -0.87552 -0.78556 -0.73781 -0.72272 -0.71191 -0.69724 -0.68740 -0.68500 -0.65750 -0.62307 -0.60048 -0.57533 -0.57290 -0.55536 -0.52910 -0.52034 -0.51315 -0.50843 -0.50778 -0.49360 -0.47007 -0.44049 -0.43879 -0.43046 -0.42237 -0.41157 -0.40299 -0.40181 -0.38790 -0.38382 -0.38207 -0.38173 -0.37402 -0.37152 -0.36497 -0.35976 -0.35669 -0.35434 -0.34833 -0.33766 -0.33610 -0.32930 -0.32341 -0.31357 -0.31322 -0.30909 -0.30303 -0.30144 -0.29399 -0.28694 -0.28479 -0.27708 -0.27684 -0.27478 -0.27096 -0.25939 -0.24986 -0.23639 -0.22154 -0.21404 -0.20727 -0.08374 -0.04591 -0.03543 0.01858 0.03655 0.05923 0.07473 0.08386 0.08924 0.09064 0.09279 0.09675 0.10863 0.10870 0.10948 0.11993 0.12545 0.13324 0.13637 0.14075 0.14506 0.15030 0.15580 0.15745 0.15867 0.16142 0.16612 0.16751 0.17235 0.17579 0.17755 0.17802 0.18038 0.18082 0.18816 0.19225 0.19353 0.19500 0.19686 0.20551 0.20761 0.20802 0.21729 0.22270 0.23149 0.23382 0.23405 0.23715 0.24279 0.24758 0.24903 0.25727 0.26350 0.26726 0.27307 0.27446 0.27996 0.28571 0.28848 0.28956 0.29268 0.30216 0.30352 0.30734 0.30803 0.31264 0.31924 0.32374 0.32687 0.33151 0.33692 0.34052 0.34654 0.34982 0.35707 0.36206 0.36879 0.37054 0.37490 0.37895 0.38496 0.39297 0.39793 0.39987 0.40900 0.42582 0.42717 0.42982 0.43760 0.44771 0.44873 0.45396 0.45672 0.47311 0.48854 0.49022 0.49136 0.50105 0.50323 0.50411 0.50874 0.51837 0.53075 0.53976 0.54506 0.54765 0.57294 0.60993 0.61050 0.61865 0.62479 0.65193 0.66116 0.68350 0.70909 0.72646 0.73401 0.76628 0.78255 0.79055 0.80260 0.82421 0.83380 0.84422 0.84900 0.86879 0.87440 0.88406 0.90013 0.91998 0.92482 0.93561 0.94908 0.95093 0.95881 0.96756 0.96925 0.97366 0.98156 0.99245 1.00268 1.01619 1.02125 1.03052 1.04561 1.05676 1.06703 1.07053 1.07736 1.08267 1.08521 1.08727 1.11225 1.11742 1.12352 1.12926 1.15749 1.16708 1.17022 1.17276 1.18123 1.18899 1.20324 1.21810 1.23673 1.26679 1.27386 1.27850 1.32916 1.35539 1.40214 1.41851 1.46399 1.48269 1.55051 1.67609 1.70244 1.76249 22.27928 22.43326 22.48859 22.49711 22.50436 22.55279 22.56812 22.58113 22.58507 22.61484 22.62012 22.64253 22.66008 22.66449 22.67788 22.68698 22.69236 22.72341 22.77513 31.49249 41.52232 41.54265 41.56411 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 52 O O O N 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 H H -0.239216 -0.288633 -0.264563 -0.454146 -0.385303 -0.379872 -0.368143 -0.373330 -0.362131 -0.352945 -0.356779 -0.588380 -0.696496 0.200562 0.488332 -0.448094 -0.339989 0.238170 -0.337002 -0.338603 0.176655 -0.219290 -0.674666 0.196551 0.196415 0.190870 0.190745 0.187557 0.187407 0.190611 0.190547 0.222520 0.221653 0.187404 0.187344 0.195278 0.195265 0.238455 0.237682 0.215635 0.209528 0.209546 0.312843 0.223342 0.309500 0.270008 0.269847 0.228269 0.228111 0.211088 0.229926 0.229918 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 O O O N C C C C C C C C C C C C C C C C C C C -0.239216 -0.288633 -0.264563 -0.141302 0.007663 0.001743 0.006820 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.8603 10.7306 20.7220 28.3256 34.7923 42.7539 55.9398 57.8788 64.5633 79.9717 88.8050 96.5104 101.8744 114.5741 129.4682 141.2416 141.4364 149.2239 164.2230 201.3387 229.9579 242.5632 242.7204 258.5296 307.3539 316.2947 333.9833 352.6546 371.9523 407.6272 413.0326 464.9298 477.2745 494.3508 506.9209 564.2146 621.5271 632.6539 658.4149 680.5804 713.8076 719.7122 722.8290 734.7289 759.3984 767.2495 788.2877 797.6456 819.3154 824.1791 841.7415 850.7335 880.4706 882.2220 888.7268 927.0672 950.4140 981.1570 991.0230 1003.8123 1007.6832 1008.1451 1014.0537 1023.8149 1042.3804 1060.6319 1067.0037 1075.8803 1081.1215 1087.9395 1107.4249 1112.1580 1120.5642 1121.7092 1136.6085 1157.2936 1182.1767 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