Gaussian 09 GINC-KIMIK2121 CBGUSER 000017138 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.23139999999984 0 1 AuxInfo=1/0/N:22,19,20,21,17,18,9,15,16,13,14,7,8,5,6,10,12,11,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:47NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s2;s3;s7s8;s1;s4;s10;s11;s11;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28713.inp" -scrdir="/scratch/" chk=000017138.chk nprocshared=8 mem=21GB #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 000017138 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 14 12 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 2 3 10 5 7 23 6 8 24 5 6 11 25 26 27 28 29 9 30 31 9 32 33 34 35 12 36 37 13 14 15 16 17 38 18 39 20 40 21 41 19 42 19 43 44 22 45 22 46 47 1.4697 1.4696 1.4592 1.5423 1.5413 1.0912 1.5423 1.5412 1.0988 1.5398 1.5398 1.5218 1.0942 1.0981 1.0955 1.0924 1.0983 1.5278 1.0993 1.0968 1.5276 1.0965 1.099 1.0931 1.0972 1.4997 1.098 1.0967 1.3921 1.3921 1.3909 1.3909 1.3948 1.0832 1.3949 1.0865 1.3949 1.0866 1.3949 1.0843 1.3947 1.0862 1.3949 1.0861 1.086 1.3949 1.086 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 5 5 7 1 1 1 6 6 8 5 5 5 6 6 11 2 2 2 4 4 26 3 3 3 4 4 28 2 2 2 9 9 30 3 3 3 9 9 32 7 7 7 8 8 34 1 1 1 12 12 36 4 4 13 10 10 15 11 11 17 11 11 18 12 12 20 12 12 21 13 13 19 14 14 19 17 17 18 15 15 22 16 16 22 20 20 21 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 10 10 5 7 23 7 23 23 6 8 24 8 24 24 6 11 25 11 25 25 4 26 27 26 27 27 4 28 29 28 29 29 9 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 12 36 37 36 37 37 13 14 14 15 16 16 17 38 38 18 39 39 20 40 40 21 41 41 19 42 42 19 43 43 18 44 44 22 45 45 22 46 46 21 47 47 110.1267 113.3307 113.3332 112.7901 108.0193 112.6417 113.7102 107.5453 101.6786 112.8158 108.0124 108.9828 113.6876 107.3613 105.661 112.2457 112.0267 107.9958 111.9998 106.5936 105.5118 114.3481 109.5165 109.595 109.255 108.5202 105.2028 114.374 105.3317 109.6645 112.5945 109.2319 105.199 114.7293 108.1482 110.3812 107.694 109.4489 106.036 114.709 110.3392 108.0502 109.5788 107.7401 106.0183 112.6673 110.1212 109.3868 110.1476 109.3886 104.8296 108.9937 110.0719 113.3393 108.7595 109.8784 105.6813 119.7927 119.8032 120.4041 119.7037 119.7152 120.5811 119.7976 123.326 116.7997 119.7916 120.9287 119.2795 119.7091 120.9772 119.3135 119.7027 121.9429 118.3093 120.0028 120.0478 119.9453 119.9996 120.0093 119.9911 120.0043 120.0047 119.9907 120.0016 120.0058 119.9927 120.0089 120.0058 119.983 119.9966 120.0002 120.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 3 3 3 10 10 10 2 2 2 10 10 10 2 2 2 3 3 3 1 1 1 7 7 7 23 23 23 1 1 1 5 5 5 23 23 23 1 1 1 8 8 8 24 24 24 1 1 1 6 6 6 24 24 24 6 6 6 11 11 11 25 25 25 5 5 5 11 11 11 25 25 25 5 5 6 6 25 25 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 1 1 36 36 37 37 4 4 14 14 4 4 13 13 10 10 16 16 10 10 15 15 11 11 38 38 11 11 39 39 12 12 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 45 45 16 16 46 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 5 7 23 5 7 23 6 8 24 6 8 24 12 36 37 12 36 37 4 26 27 4 26 27 4 26 27 9 30 31 9 30 31 9 30 31 4 28 29 4 28 29 4 28 29 9 32 33 9 32 33 9 32 33 2 26 27 2 26 27 2 26 27 3 28 29 3 28 29 3 28 29 13 14 13 14 13 14 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 7 34 35 15 16 15 16 15 16 17 38 17 38 18 39 18 39 20 40 20 40 21 41 21 41 19 42 19 42 19 43 19 43 22 45 22 45 22 46 22 46 18 44 18 44 17 44 17 44 21 47 21 47 20 47 20 47 59.2716 -67.2647 -178.7536 -68.8596 164.6042 53.1153 -59.2078 67.3123 -178.355 68.9219 -164.558 -50.2253 -60.005 -179.2061 62.6901 173.5423 54.3412 -63.7626 -50.5031 -173.4887 71.5818 72.9319 -50.0537 -164.9832 -175.3078 61.7066 -53.2229 52.3188 -67.8867 176.5253 -73.6787 166.1158 50.5279 171.0446 50.8391 -64.7488 50.3778 -73.7875 173.4659 -73.0506 162.784 50.0375 170.4614 46.2961 -66.4505 -52.4049 -176.736 67.7755 73.6046 -50.7265 -166.215 -168.9176 66.7514 -48.7371 39.8199 162.9469 -82.8506 166.8383 -70.0346 44.1678 -77.3921 45.735 159.9374 -39.76 80.4357 -163.0815 -166.7929 -46.5971 69.8857 78.286 -161.5182 -45.0354 -89.977 90.003 37.1737 -142.8463 152.7547 -27.2653 -38.9851 84.4192 -160.8793 81.4714 -155.1242 -40.4228 -163.684 -40.2796 74.4218 39.0234 -84.3663 160.9166 163.7558 40.3661 -74.351 -81.3286 155.2817 40.5646 -89.9793 90.0005 30.0359 -149.9843 145.2714 -34.7488 179.9872 3.2756 0.0074 -176.7042 -179.9835 -0.1738 -0.0036 179.8061 179.9881 0.1087 0.0085 -179.871 -179.9878 2.4972 -0.0082 -177.5231 -0.0069 -179.2719 176.915 -2.35 -0.0006 179.8953 -179.8135 0.0824 -0.0077 179.9994 179.8738 -0.1191 0.0071 -179.4488 177.6119 -1.844 0.0027 -179.8101 179.2685 -0.5443 0.0011 179.8138 -179.8948 -0.0821 0.0067 179.8798 179.9996 -0.1272 -0.0064 -179.8796 179.4496 -0.4235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14881 LenP2D= 47354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 8.90D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00449 0.00492 0.00520 0.00671 0.00923 0.00999 0.01536 0.01571 0.01701 0.02074 0.02102 0.02154 0.02156 0.02157 0.02157 0.02158 0.02160 0.02160 0.02163 0.02166 0.02172 0.02176 0.02184 0.02189 0.02208 0.02279 0.02419 0.02628 0.03519 0.03864 0.04086 0.04308 0.04457 0.04603 0.04749 0.04871 0.04969 0.05034 0.05125 0.05219 0.05454 0.05498 0.05556 0.06006 0.06540 0.06660 0.07268 0.07478 0.08276 0.08470 0.08487 0.08527 0.08621 0.08690 0.09598 0.10037 0.10100 0.12120 0.13147 0.13377 0.15651 0.15854 0.15940 0.15997 0.16000 0.16000 0.16000 0.16000 0.16006 0.16013 0.16088 0.16582 0.17793 0.19327 0.20305 0.21969 0.21997 0.22003 0.22037 0.22759 0.23457 0.23925 0.24844 0.25372 0.26189 0.26276 0.27061 0.27549 0.27864 0.28333 0.28993 0.29925 0.30279 0.32141 0.33354 0.33520 0.33770 0.33804 0.33841 0.33875 0.33900 0.33945 0.33981 0.34019 0.34048 0.34077 0.34264 0.34396 0.34605 0.34772 0.35175 0.35208 0.35251 0.35260 0.35267 0.35274 0.35275 0.35347 0.35457 0.35580 0.35753 0.38999 0.42217 0.42315 0.42711 0.42824 0.46129 0.46250 0.46473 0.46489 0.46800 0.46824 0.47068 0.50235 RFO step: Lambda=-3.90764003D-07. 1 2 3 0.00180886 0.00000173 0.00000000 0.00000085 0.00000011 0.00000011 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 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 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0.00013 -0.00034 0.00002 0.00027 -0.00019 0.00005 0.00001 -0.00024 -0.00022 -0.00047 2.82494 2.81887 2.79563 2.95011 2.93195 2.09231 2.94924 2.93460 2.09630 2.95119 2.95164 2.89166 2.08808 2.09308 2.09446 2.09498 2.09333 2.93022 2.09259 2.09333 2.93050 2.09370 2.09246 2.08792 2.09286 2.88923 2.09753 2.11390 2.68549 2.67991 2.67984 2.67664 2.66735 2.07418 2.67242 2.07420 2.66805 2.07072 2.67313 2.07457 2.67416 2.07169 2.67017 2.07143 2.07087 2.67542 2.07178 2.67120 2.07144 2.07121 1.91805 2.00928 2.01025 1.95151 1.88125 1.86887 2.01219 1.87325 1.87012 1.95111 1.88437 1.87079 2.01186 1.87101 1.86807 1.93642 1.94971 1.88311 1.94636 1.88326 1.86102 1.99646 1.91598 1.88864 1.90951 1.89867 1.84861 1.99192 1.88482 1.92179 1.89807 1.90891 1.85292 1.98684 1.86255 1.91525 1.90008 1.92311 1.87156 1.98961 1.91394 1.86207 1.92414 1.89721 1.87223 1.95343 1.92305 1.90829 1.92431 1.90647 1.84503 1.96495 1.86033 1.99131 1.90127 1.89179 1.84876 2.11833 2.10489 2.05997 2.10362 2.10539 2.07364 2.11275 2.09065 2.07979 2.11564 2.07941 2.08814 2.10498 2.06211 2.11599 2.10764 2.08556 2.08999 2.09880 2.09221 2.09218 2.09585 2.09261 2.09473 2.08337 2.09938 2.10043 2.09864 2.09210 2.09244 2.09541 2.09280 2.09496 2.08604 2.09900 2.09813 1.05117 -1.17778 3.09838 -1.25308 2.80116 0.79413 -1.05947 1.17112 -3.10493 1.24428 -2.80832 -0.80118 -1.20602 2.99359 0.95954 2.81734 0.73376 -1.30028 -0.91128 -3.06531 1.20800 1.24552 -0.90851 -2.91839 -2.95585 1.17331 -0.83658 0.95431 -1.14218 3.11866 -1.23913 2.94757 0.92522 2.96051 0.86402 -1.15832 0.92610 -1.18667 3.08053 -1.23436 2.93607 0.92008 2.97142 0.85865 -1.15733 -0.94229 -3.10900 1.15196 1.25292 -0.91379 -2.93601 -2.95122 1.16526 -0.85697 0.74262 2.90013 -1.37113 2.92623 -1.19945 0.81248 -1.31690 0.84061 2.85253 -0.74825 1.35714 -2.90963 -2.93374 -0.82835 1.18806 1.31118 -2.86661 -0.85020 -1.08439 2.05878 1.09369 -2.04633 -3.13777 0.00540 -0.74803 1.39981 -2.86280 1.32718 -2.80817 -0.78759 -2.90812 -0.76029 1.26029 0.74131 -1.40581 2.85714 2.90253 0.75541 -1.26483 -1.33306 2.80301 0.78277 -0.68462 2.49233 1.37500 -1.73124 -2.90420 0.27275 -3.14006 0.00192 -0.00001 -3.14121 3.14005 -0.00138 -0.00002 -3.14145 -3.09997 0.05704 0.00690 -3.11927 3.09779 -0.04600 -0.00905 3.13035 0.00027 -3.14097 3.14147 0.00023 -0.00021 3.14140 3.14122 -0.00035 -0.00055 3.14119 3.12515 -0.01631 0.00483 3.14007 -3.13456 0.00068 -0.00050 -3.14148 3.14074 -0.00024 0.00047 3.14145 -3.14114 -0.00017 -0.00379 -3.14052 3.13767 0.00093 0.00166 3.13840 -3.13357 0.00317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000023 0.008518 0.001808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.393527e-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 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 2 3 10 5 7 23 6 8 24 5 6 11 25 26 27 28 29 9 30 31 9 32 33 34 35 12 36 37 13 14 15 16 17 38 18 39 20 40 21 41 19 42 19 43 44 22 45 22 46 47 1.4951 1.4918 1.4795 1.5609 1.5516 1.1072 1.5607 1.553 1.1093 1.5618 1.5619 1.5303 1.105 1.1076 1.1083 1.1087 1.1078 1.5506 1.1074 1.1078 1.5508 1.108 1.1073 1.1049 1.1075 1.5287 1.11 1.1187 1.4212 1.4181 1.4182 1.4164 1.4115 1.0976 1.4143 1.0976 1.4118 1.0958 1.4146 1.0978 1.4152 1.0963 1.413 1.0962 1.0959 1.4159 1.0964 1.4135 1.0962 1.096 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 2 2 3 1 1 1 5 5 7 1 1 1 6 6 8 5 5 5 6 6 11 2 2 2 4 4 26 3 3 3 4 4 28 2 2 2 9 9 30 3 3 3 9 9 32 7 7 7 8 8 34 1 1 1 12 12 36 4 4 13 10 10 15 11 11 17 11 11 18 12 12 20 12 12 21 13 13 19 14 14 19 17 17 18 15 15 22 16 16 22 20 20 21 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 10 10 5 7 23 7 23 23 6 8 24 8 24 24 6 11 25 11 25 25 4 26 27 26 27 27 4 28 29 28 29 29 9 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 12 36 37 36 37 37 13 14 14 15 16 16 17 38 38 18 39 39 20 40 40 21 41 41 19 42 42 19 43 43 18 44 44 22 45 45 22 46 46 21 47 47 109.8869 115.1131 115.1504 111.8098 107.7759 107.0499 115.3047 107.3407 107.1647 111.8048 107.9626 107.1876 115.2692 107.1985 107.0261 110.9592 111.7391 107.8817 111.5029 107.8962 106.6209 114.4005 109.766 108.214 109.3942 108.7941 105.9182 114.1226 108.0091 110.1016 108.7578 109.3749 106.1533 113.837 106.7089 109.7418 108.8675 110.1872 107.2317 113.9986 109.6551 106.6815 110.2506 108.7079 107.2701 111.92 110.1777 109.3394 110.2642 109.2321 105.7096 112.5594 106.5616 114.1226 108.9096 108.418 105.9457 121.386 120.5889 118.0249 120.5068 120.6488 118.8152 121.0514 119.785 119.1636 121.2207 119.1437 119.6356 120.6048 118.151 121.2382 120.7547 119.5044 119.7408 120.2526 119.8777 119.8697 120.0826 119.8986 120.0189 119.3678 120.2889 120.3433 120.2414 119.873 119.8856 120.0594 119.9038 120.0357 119.5224 120.2604 120.2166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 3 3 3 10 10 10 2 2 2 10 10 10 2 2 2 3 3 3 1 1 1 7 7 7 23 23 23 1 1 1 5 5 5 23 23 23 1 1 1 8 8 8 24 24 24 1 1 1 6 6 6 24 24 24 6 6 6 11 11 11 25 25 25 5 5 5 11 11 11 25 25 25 5 5 6 6 25 25 2 2 2 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 1 1 36 36 37 37 4 4 14 14 4 4 13 13 10 10 16 16 10 10 15 15 11 11 38 38 11 11 39 39 12 12 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 45 45 16 16 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 2 2 2 2 2 2 3 3 3 3 3 3 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 5 7 23 5 7 23 6 8 24 6 8 24 12 36 37 12 36 37 4 26 27 4 26 27 4 26 27 9 30 31 9 30 31 9 30 31 4 28 29 4 28 29 4 28 29 9 32 33 9 32 33 9 32 33 2 26 27 2 26 27 2 26 27 3 28 29 3 28 29 3 28 29 13 14 13 14 13 14 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 7 34 35 15 16 15 16 15 16 17 38 17 38 18 39 18 39 20 40 20 40 21 41 21 41 19 42 19 42 19 43 19 43 22 45 22 45 22 46 22 46 18 44 18 44 17 44 17 44 21 47 21 47 20 47 20 60.2217 -67.4953 177.5131 -71.7435 160.5395 45.5479 -60.7035 67.1051 -177.9038 71.2422 -160.9492 -45.9581 -69.0358 171.6461 55.0814 161.5378 42.2197 -74.345 -52.2029 -175.6026 69.2433 71.3655 -52.0342 -167.1883 -169.3192 67.281 -47.8731 54.6995 -65.4165 178.713 -70.9724 168.9117 53.0412 169.6152 49.4992 -66.3713 53.0501 -68.0185 176.4826 -70.7402 168.1912 52.6922 170.2438 49.1752 -66.3237 -53.9927 -178.1407 66.0025 71.7983 -52.3497 -168.2065 -169.0903 66.7618 -49.095 42.5334 166.133 -78.5932 167.6548 -68.7457 46.5282 -75.4591 48.1405 163.4143 -42.8432 77.809 -166.6677 -168.0973 -47.4451 68.0783 75.1405 -164.2073 -48.684 -62.1181 118.0537 62.7012 -117.127 -179.7639 0.4078 -42.8766 80.1911 -164.0432 76.0154 -160.917 -45.1512 -166.6492 -43.5816 72.1842 42.48 -80.5386 163.7087 166.3074 43.2887 -72.464 -76.3688 160.6125 44.8598 -39.3306 142.657 78.6118 -99.4006 -166.544 15.4435 -179.8417 0.1766 -0.0092 -179.9909 179.8546 -0.1602 0.0206 -179.9942 -177.6387 3.2424 0.4098 -178.7092 177.5112 -2.6211 -0.5344 179.3333 0.0023 -179.9756 179.9841 0.0063 -0.0252 179.9743 179.9896 -0.0108 -0.037 179.9587 179.0545 -0.9498 0.2859 179.9092 -179.5815 0.0418 -0.0064 -179.9984 179.9715 -0.0206 0.0177 180.0097 -179.9819 0.0102 -0.2181 -179.9541 179.7862 0.0502 0.0948 179.8309 -179.528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1.097826 6.373448 8.120542 7.686937 3.917622 2.178822 3.442690 3.840227 5.312812 6.487027 5.234564 3.704368 4.781914 6.409371 5.908602 6.336681 7.351851 6.652849 7.238084 7.724590 3.303551 2.368807 4.388355 8.011325 4.328398 0.000000 6.710714 6.561047 6.562590 4.749321 5.194236 5.192932 7.766570 7.762420 7.951309 6.335805 3.455535 7.324176 2.176233 3.912188 8.652668 7.181717 1.096298 3.435936 2.179434 9.681876 8.394212 9.573030 6.927746 6.937397 5.568806 5.501860 4.545748 4.549184 5.491345 8.662941 7.941964 7.929058 8.662701 7.476414 9.032319 6.684923 5.285421 2.492520 5.009812 8.968336 6.281475 0.000000 7.748039 7.170172 7.156557 4.739625 5.723913 5.710837 7.606155 7.582497 7.285067 8.211636 3.456228 9.401473 3.915438 2.178806 10.388236 9.761059 3.437174 1.096170 2.178950 11.573425 11.016827 11.867144 7.870756 7.853107 4.658141 5.527876 5.896301 5.891026 5.500150 8.708590 7.440771 7.394741 8.685974 6.332160 8.091617 8.677697 7.514632 5.012965 2.503415 10.315118 9.192210 4.345104 0.000000 8.146468 7.755634 7.748235 5.483687 6.238362 6.229201 8.622156 8.606984 8.561502 8.155800 3.953451 9.256577 3.444843 3.444556 10.468063 9.297030 2.183587 2.182183 1.095877 11.569354 10.523289 11.600404 8.278262 8.271954 5.890484 6.237688 5.951083 5.948640 6.214603 9.659747 8.592317 8.560700 9.646869 7.803035 9.533265 8.557290 7.222122 4.342954 4.348078 10.623154 8.500268 2.513885 2.514988 0.000000 4.986148 5.319480 6.279324 7.799910 6.673556 7.496951 5.669882 6.630761 6.749975 4.734309 9.022502 3.449192 9.140425 10.259753 2.176508 3.916165 10.432123 11.430965 11.514090 1.096354 3.438519 2.180260 4.618106 6.358720 8.236482 7.161263 6.626255 7.547431 8.424932 4.842333 6.241607 7.675538 6.062254 7.706343 7.021049 5.066010 5.581680 8.347482 10.405027 2.526287 5.013964 10.695217 12.377094 12.510760 0.000000 5.849222 6.007775 7.193325 7.724833 6.507177 7.662225 7.209302 8.277439 8.443315 4.737255 8.308537 3.450952 7.779300 9.637283 3.919633 2.179220 8.689228 10.392149 9.968792 3.439731 1.096180 2.179647 5.153839 7.313088 8.576127 6.974719 5.774325 7.194728 8.727319 6.992636 7.610340 9.262226 8.218224 9.023097 9.184536 5.229006 4.717103 6.809754 10.199125 5.015122 2.505742 8.540021 11.433614 10.739207 4.346982 0.000000 6.209565 6.391387 7.627631 8.660422 7.375174 8.517236 7.159662 8.342891 8.427017 5.471063 9.587218 3.943008 9.373595 10.886185 3.445524 3.444453 10.479174 11.857500 11.677072 2.184030 2.181474 1.096043 5.472159 7.727576 9.306414 7.793115 6.969043 8.304867 9.555057 6.577262 7.578995 9.401184 7.994115 9.223856 8.905469 5.900204 5.927019 8.470396 11.237884 4.361868 4.348949 10.516552 12.858419 12.558411 2.514467 2.513828 0.000000 0.4770414 0.1583942 0.1305391 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= 262 262 262 263 263 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14668 LenP2D= 46517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.41D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 262 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -868.353055957710 -868.485629805016 -0.132573847306 -868.737834630010 -0.252204824995 -868.743036754086 -0.005202124076 -868.749526680647 -0.006489926560 -868.750016229688 -0.000489549041 -868.750054358007 -0.000038128319 -868.750059922050 -0.000005564043 -868.749956296705 0.000103625345 -868.749958330396 -0.000002033691 -868.749958070853 0.000000259543 -868.749958458488 -0.000000387635 -868.749958469686 -0.000000011198 -868.749958470449 -0.000000000763 -868.749958470503 -0.000000000054 -868.749958470449 0.000000000054 -868.749958470 16 8.654309810686e+02 -5.579625443529e+03 2.064210563291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441649. IVT= 241124 IEndB= 241124 NGot= 2818572288 MDV= 2149081760 LenX= 2149081760 LenY= 2149008419 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66591533e-01 3.10978909e-02 -4.45527398e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005485892 0.001558730 0.002152417 0.007494160 0.015981779 -0.017756420 0.005868219 0.018027098 -0.003719063 0.005331127 0.003164132 0.003935894 0.000923677 -0.002827798 -0.002166052 -0.003307543 0.002713007 0.004293225 -0.002329230 0.005875470 -0.001422850 -0.004338980 0.005558132 0.003584773 0.006027329 0.002911329 -0.003527753 -0.007789209 -0.004063969 0.005157185 -0.024287974 0.017748039 0.002396794 0.014498434 0.001440561 0.014977008 0.002685677 -0.015467595 0.006917030 0.006697011 0.001078543 -0.007760073 -0.009990645 0.004663742 0.003649818 -0.001230020 -0.012875740 -0.006793627 0.001254788 -0.007757783 0.006427528 0.008188854 0.000293788 -0.008770987 0.011643495 -0.008674375 0.001033342 -0.011297683 0.003827018 0.003176644 0.000826554 -0.008157711 -0.008942407 -0.010394455 -0.005496067 -0.006910848 -0.007800470 -0.009049662 0.005339173 -0.003859553 -0.002277159 0.005699010 0.000960497 0.006460682 -0.005366448 0.001236841 -0.000116132 -0.006259900 -0.001151360 -0.007963459 0.003592459 0.002297816 -0.009365782 0.002252502 0.003853232 0.003889694 0.002001735 -0.006376730 -0.001723315 0.001442942 0.002322649 -0.003030876 -0.006666399 0.005898723 0.002518973 0.004270076 -0.005930355 0.000095049 0.003127775 0.008675505 -0.001582878 -0.001803208 -0.002184607 0.006092886 -0.001974930 0.000074529 0.006221040 0.004853849 0.009545693 -0.009575573 -0.000357709 -0.006716674 0.004458522 0.004056860 -0.002100069 0.005769807 -0.004060984 0.001734620 0.004616595 0.004757625 0.008253092 -0.000027800 0.000448363 0.000655503 -0.004528449 0.005128027 0.005175932 0.000015262 -0.004598086 0.005613325 -0.004155495 0.000451032 -0.006547949 0.001316835 0.001869548 0.000836546 -0.004557933 -0.005039484 -0.005454434 -0.003021163 -0.003095406 0.024287974 0.006584455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -868.770127135494 -868.772743862733 -0.002616727239 -868.772750117210 -0.000006254477 -868.772753698276 -0.000003581066 -868.773173841747 -0.000420143470 -868.773174572700 -0.000000730954 -868.773174425774 0.000000146926 -868.773174694272 -0.000000268498 -868.773174703814 -0.000000009542 -868.773174704309 -0.000000000495 -868.773174704396 -0.000000000087 -868.773174704412 -0.000000000017 -868.773174704 12 8.640063930045e+02 -5.498854195638e+03 2.024691405056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441649. IVT= 241124 IEndB= 241124 NGot= 2818572288 MDV= 2149081760 LenX= 2149081760 LenY= 2149008419 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= 36585 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 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 -13.979174 -9.920729 -9.920622 -9.916328 -9.908734 -9.907459 -9.903246 -9.902936 -9.902873 -9.901897 -9.901886 -9.900742 -9.900377 -9.900284 -9.900175 -9.899815 -9.894120 -9.887721 -9.886970 -9.886550 -9.885601 -9.883905 -0.841687 -0.775126 -0.769741 -0.727329 -0.708595 -0.695024 -0.680293 -0.670042 -0.667075 -0.656332 -0.613170 -0.602400 -0.568656 -0.545119 -0.540034 -0.538025 -0.536314 -0.515867 -0.505295 -0.462385 -0.453973 -0.447769 -0.439428 -0.412451 -0.406780 -0.403977 -0.399708 -0.394517 -0.388024 -0.384358 -0.371159 -0.368634 -0.366292 -0.364422 -0.362773 -0.354957 -0.350365 -0.345606 -0.331553 -0.322546 -0.313567 -0.312778 -0.303686 -0.296543 -0.293488 -0.291257 -0.291007 -0.285653 -0.284200 -0.262271 -0.258772 -0.249982 -0.222055 -0.220228 -0.214181 -0.211787 -0.155748 -0.035192 -0.033548 -0.032289 -0.031488 0.066563 0.080814 0.082401 0.086722 0.093071 0.097930 0.108899 0.110535 0.113000 0.118216 0.120767 0.131148 0.132518 0.134000 0.135874 0.141820 0.145061 0.146004 0.147356 0.154555 0.163511 0.165404 0.167973 0.174338 0.177697 0.181033 0.187230 0.191556 0.194405 0.196266 0.200759 0.206860 0.210665 0.221254 0.221705 0.224075 0.227359 0.234186 0.239212 0.244743 0.259081 0.262449 0.269738 0.275211 0.278558 0.281391 0.284730 0.291204 0.295783 0.298384 0.299877 0.306103 0.314552 0.316629 0.318757 0.324727 0.337057 0.342150 0.346749 0.352627 0.355719 0.359669 0.363234 0.368387 0.371181 0.374245 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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 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 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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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.15938 0.83085 0.82372 0.78388 1.12093 0.99264 0.90170 0.32798 0.14999 0.02231 1.17437 0.81403 0.72572 0.61725 0.88923 0.89932 0.79462 0.08324 0.05338 0.00021 1.17438 0.81404 0.72684 0.61363 0.83458 0.85051 0.89320 0.06986 0.00248 0.10217 1.17429 0.81394 0.71634 0.66754 0.86697 0.89412 0.86598 0.03531 0.11447 0.05706 1.17430 0.81413 0.71946 0.66744 0.85672 0.89794 0.90114 0.06058 0.20081 0.24432 1.17430 0.81414 0.72044 0.66165 0.87692 0.91303 0.86549 0.10998 0.23180 0.15393 1.17430 0.81418 0.72315 0.64281 0.90981 0.85315 0.89325 0.18515 0.06299 0.17585 1.17430 0.81418 0.72296 0.64155 0.92290 0.86690 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-0.000007372 -0.000006403 -0.000005910 0.000026101 -0.000013558 0.000003075 -0.000029299 0.000014665 0.000001457 -0.000023641 -0.000008711 -0.000006657 0.000013769 -0.000003610 -0.000014061 -0.000005388 0.000066779 -0.000045940 -0.000000257 -0.000033171 0.000033901 -0.000017361 0.000002850 0.000002149 0.000014454 -0.000006925 0.000002911 0.000022039 -0.000008770 -0.000039961 -0.000015195 0.000001453 0.000023510 0.000019820 -0.000005407 0.000009509 -0.000001130 -0.000010236 0.000000948 0.000005914 -0.000014849 0.000003290 -0.000006053 0.000013273 -0.000007755 0.000001768 -0.000007803 0.000013272 0.000014369 0.000010433 -0.000009534 -0.000002074 266.23139999999984 AuxInfo=1/0/N:22,19,20,21,17,18,9,15,16,13,14,7,8,5,6,10,12,11,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:47NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s2;s3;s7s8;s1;s4;s10;s11;s11;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000017138 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:22,19,20,21,17,18,9,15,16,13,14,7,8,5,6,10,12,11,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:47NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s2;s3;s7s8;s1;s4;s10;s11;s11;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29893.inp" -scrdir="/scratch/" chk=000017138-Freq.chk nprocshared=8 mem=21GB #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 000017138 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 14 12 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 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000436 0.000095 0.098566 0.025321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.931072e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1741.3832197548 270 628 270 79 79 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:22,19,20,21,17,18,9,15,16,13,14,7,8,5,6,10,12,11,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:47NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s2;s3;s7s8;s1;s4;s10;s11;s11;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.495145 0.000000 1.491781 2.445056 0.000000 3.025937 2.624865 2.620597 0.000000 2.531020 1.560919 2.952651 1.561805 0.000000 2.527978 2.956252 1.560669 1.561867 2.573669 0.000000 2.461564 1.551572 2.948935 3.308851 2.629490 3.684145 0.000000 2.462947 2.947888 1.552986 3.297600 3.672313 2.629956 2.569929 0.000000 2.940492 2.599295 2.602997 3.213407 3.285469 3.297237 1.550600 1.550756 0.000000 1.479524 2.510401 2.508075 3.755610 3.159844 3.152246 3.801760 3.804426 4.412890 0.000000 4.363848 3.959886 3.955464 1.530268 2.559563 2.556033 4.752526 4.740667 4.676287 4.757156 0.000000 2.502291 3.122699 3.837067 4.990038 4.017933 4.618019 4.299309 4.875265 5.258235 1.528734 5.978581 0.000000 4.766595 4.548730 4.549886 2.574259 3.169629 3.169971 5.655245 5.650156 5.775668 4.714401 1.421197 5.862382 0.000000 5.577141 5.035815 5.024804 2.561518 3.643035 3.632765 5.530094 5.509856 5.258620 6.123328 1.418113 7.335714 2.434083 0.000000 2.951043 3.521932 4.287595 5.792082 4.786162 5.399881 4.249586 4.941858 5.244749 2.559232 6.974834 1.418238 7.055608 8.262794 0.000000 3.733890 4.094374 5.027657 5.733539 4.653836 5.526751 5.401009 6.179224 6.475303 2.559427 6.456063 1.416358 6.069054 7.829273 2.440048 0.000000 6.171754 5.919935 5.918430 3.874094 4.481193 4.477614 6.995911 6.988010 7.085718 6.030221 2.466104 7.117840 1.411522 2.815901 8.366766 7.160555 0.000000 6.821955 6.305935 6.294956 3.868937 4.831586 4.820397 6.897850 6.877833 6.672854 7.191380 2.467845 8.379014 2.819288 1.414250 9.412682 8.709070 2.441410 0.000000 7.079476 6.685313 6.678367 4.387811 5.178339 5.169860 7.540781 7.526155 7.477243 7.157219 2.857574 8.289526 2.451103 2.449465 9.463897 8.420591 1.415176 1.412973 0.000000 4.328610 4.690950 5.692691 7.067957 5.922140 6.779612 5.315898 6.268527 6.441802 3.859490 8.199518 2.458350 8.210332 9.482143 1.411833 2.819818 9.468762 10.596137 10.595297 0.000000 4.900382 5.139443 6.273225 7.023918 5.819748 6.884778 6.279841 7.288694 7.483057 3.863060 7.766166 2.460985 7.382022 9.110128 2.823476 1.414639 8.423553 9.979094 9.676794 2.444406 0.000000 5.144125 5.393252 6.556057 7.612946 6.375123 7.428784 6.247661 7.331136 7.472888 4.375081 8.554583 2.846964 8.358971 9.869451 2.451821 2.450005 9.499952 10.858782 10.697248 1.415853 1.413537 0.000000 2.105274 1.107222 3.386980 3.539255 2.166253 3.933824 2.155761 3.928024 3.515333 2.630643 4.697640 2.671435 5.087110 5.803370 2.998318 3.451629 6.398611 6.985966 7.247205 3.952619 4.311440 4.526179 0.000000 2.105725 3.390948 1.109336 3.538120 3.937026 2.165675 3.928135 2.156682 3.517948 2.633999 4.696333 3.962811 5.095540 5.790797 4.389578 5.155056 6.402767 6.973276 7.241738 5.786932 6.390843 6.660475 4.194921 0.000000 3.540419 2.976203 2.968887 1.105030 2.172596 2.172842 3.114885 3.097470 2.691026 4.555471 2.128424 5.734654 3.442742 2.573102 6.345080 6.591192 4.594468 3.986120 4.816856 7.613364 7.823935 8.279977 3.961719 3.954396 0.000000 3.479062 2.198347 3.923689 2.194312 1.107643 3.517017 2.829899 4.366433 3.605496 4.159873 2.875299 4.806708 3.603468 3.623791 5.465355 5.326477 4.733536 4.751878 5.223385 6.466327 6.353459 6.866950 2.546601 4.963232 2.424693 0.000000 2.839887 2.178612 3.451394 2.187002 1.108330 2.959927 3.544514 4.480046 4.305187 2.911848 2.692151 3.668695 2.762810 3.939498 4.690712 4.006919 4.020568 4.909229 4.947602 5.748391 5.208733 5.973996 2.395505 4.251823 3.069408 1.768802 0.000000 2.824238 3.440914 2.175934 2.186823 2.952668 1.108660 4.478937 3.545259 4.310699 2.888176 2.693399 4.384839 2.767541 3.936069 5.381405 5.101117 4.022243 4.905310 4.945646 6.725888 6.506772 7.212674 4.230577 2.398566 3.070928 3.969325 2.918404 0.000000 3.479152 3.932622 2.202557 2.194220 3.517919 1.107784 4.389380 2.840077 3.631960 4.150941 2.865272 5.642386 3.596946 3.602383 6.358199 6.581513 4.719902 4.727086 5.201895 7.757746 7.945470 8.464679 4.965258 2.543634 2.427952 4.330619 3.973590 1.771914 0.000000 2.703281 2.149785 3.412699 4.313620 3.534218 4.463139 1.107357 2.937231 2.177415 3.942271 5.778818 4.130499 6.586778 6.618901 3.722272 5.303269 7.953544 7.983201 8.577354 4.658144 6.002716 5.732497 2.369001 4.201186 4.185591 3.775955 4.297509 5.178312 5.179440 0.000000 3.428935 2.189920 3.926360 3.638227 2.834185 4.388942 1.107793 3.517201 2.194792 4.653908 4.908955 5.031700 5.881257 5.500230 5.000793 5.969330 7.129485 6.820531 7.543875 5.913976 6.757979 6.737653 2.529030 4.960621 3.295284 2.583607 3.775687 5.191363 5.062269 1.783324 0.000000 3.428395 3.921752 2.190176 3.615895 4.368969 2.828300 3.517260 1.107966 2.195872 4.654720 4.883976 5.849119 5.867141 5.460560 5.978261 7.127719 7.110396 6.780850 7.513314 7.320897 8.290795 8.378982 4.957021 2.530836 3.263151 5.029825 5.184504 3.777048 2.587600 3.959622 4.336121 0.000000 2.710651 3.418736 2.150620 4.306256 4.459107 3.533330 2.938075 1.107315 2.175439 3.951903 5.770211 4.800608 6.585414 6.600987 4.587005 6.189103 7.949078 7.965065 8.565249 5.842040 7.173797 7.030712 4.210648 2.365946 4.171574 5.164449 5.188984 4.296300 3.780182 2.880870 3.958190 1.783870 0.000000 3.564071 3.022507 3.030394 2.774257 3.170222 3.188816 2.192515 2.193759 1.104912 4.959109 4.064320 5.934579 5.318575 4.406662 6.107421 7.045911 6.528181 5.810253 6.741952 7.322366 8.126657 8.252493 3.999462 4.008337 1.945064 3.318920 4.252205 4.266218 3.356452 3.077479 2.439060 2.440193 3.076207 0.000000 3.839945 3.525933 3.527390 4.284228 4.327327 4.337137 2.183655 2.182401 1.107508 5.316682 5.707332 6.023592 6.856190 6.161445 5.784058 7.288094 8.143388 7.569040 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7.455110 4.623334 4.643979 3.832602 3.693223 2.361966 2.373209 3.697087 6.321288 5.866641 5.865134 6.328376 5.534186 6.893788 4.322738 2.896179 0.000000 5.721090 5.091822 5.077333 2.754820 3.866009 3.854138 5.269679 5.244199 4.816780 6.502995 2.175299 7.707367 3.430006 1.097628 8.483739 8.340723 3.913521 2.177173 3.441163 9.715655 9.594779 10.226406 5.932629 5.913732 2.300259 3.720276 4.426837 4.421977 3.697992 6.370535 5.154728 5.106084 6.346792 3.834742 5.590707 7.011457 6.067303 4.343787 0.000000 2.630688 3.327067 3.789462 5.603476 4.761670 5.110092 3.723763 4.171168 4.531085 2.734655 6.930184 2.163041 7.201747 8.148152 1.095836 3.424114 8.571996 9.386214 9.578942 2.190619 3.919038 3.452429 3.065232 3.879125 6.007059 5.457184 4.902963 5.273473 5.968403 3.067958 4.588663 5.198154 3.662148 5.492002 4.950519 3.022761 3.787307 6.497965 8.246465 0.000000 4.048050 4.360125 5.179487 5.524310 4.551513 5.372408 5.814494 6.486321 6.811432 2.760357 6.001985 2.177809 5.405963 7.378353 3.435723 1.097826 6.373447 8.120542 7.686937 3.917622 2.178823 3.442690 3.840227 5.312812 6.487027 5.234564 3.704368 4.781914 6.409371 5.908601 6.336681 7.351851 6.652850 7.238084 7.724590 3.303551 2.368807 4.388354 8.011325 4.328398 0.000000 6.710714 6.561047 6.562589 4.749321 5.194236 5.192932 7.766570 7.762420 7.951309 6.335806 3.455535 7.324176 2.176233 3.912188 8.652669 7.181717 1.096298 3.435936 2.179433 9.681876 8.394212 9.573030 6.927746 6.937397 5.568806 5.501859 4.545748 4.549184 5.491346 8.662940 7.941963 7.929058 8.662702 7.476414 9.032318 6.684924 5.285421 2.492520 5.009812 8.968336 6.281474 0.000000 7.748038 7.170172 7.156556 4.739625 5.723913 5.710837 7.606155 7.582497 7.285067 8.211637 3.456228 9.401473 3.915439 2.178806 10.388236 9.761059 3.437174 1.096171 2.178951 11.573425 11.016827 11.867144 7.870756 7.853107 4.658141 5.527876 5.896301 5.891026 5.500151 8.708590 7.440770 7.394741 8.685974 6.332159 8.091616 8.677697 7.514633 5.012965 2.503415 10.315119 9.192210 4.345104 0.000000 8.146467 7.755634 7.748235 5.483687 6.238362 6.229202 8.622156 8.606984 8.561501 8.155801 3.953451 9.256577 3.444843 3.444556 10.468064 9.297031 2.183587 2.182183 1.095877 11.569354 10.523289 11.600404 8.278262 8.271954 5.890484 6.237688 5.951083 5.948640 6.214603 9.659746 8.592316 8.560700 9.646869 7.803034 9.533264 8.557291 7.222122 4.342954 4.348078 10.623154 8.500267 2.513885 2.514988 0.000000 4.986148 5.319480 6.279324 7.799910 6.673557 7.496951 5.669882 6.630761 6.749975 4.734309 9.022503 3.449192 9.140425 10.259753 2.176508 3.916165 10.432123 11.430965 11.514090 1.096354 3.438519 2.180261 4.618106 6.358720 8.236483 7.161264 6.626255 7.547431 8.424932 4.842333 6.241607 7.675538 6.062254 7.706343 7.021049 5.066010 5.581680 8.347482 10.405027 2.526288 5.013964 10.695217 12.377095 12.510760 0.000000 5.849221 6.007774 7.193325 7.724833 6.507178 7.662225 7.209302 8.277439 8.443315 4.737255 8.308537 3.450952 7.779300 9.637283 3.919634 2.179220 8.689228 10.392149 9.968792 3.439731 1.096181 2.179647 5.153839 7.313088 8.576127 6.974719 5.774325 7.194728 8.727319 6.992636 7.610340 9.262225 8.218224 9.023097 9.184535 5.229006 4.717103 6.809754 10.199124 5.015123 2.505742 8.540021 11.433614 10.739207 4.346982 0.000000 6.209565 6.391386 7.627631 8.660423 7.375175 8.517236 7.159662 8.342892 8.427017 5.471062 9.587218 3.943007 9.373595 10.886186 3.445524 3.444453 10.479174 11.857500 11.677072 2.184030 2.181474 1.096043 5.472159 7.727575 9.306414 7.793116 6.969043 8.304867 9.555057 6.577262 7.578995 9.401184 7.994114 9.223856 8.905469 5.900204 5.927019 8.470396 11.237884 4.361868 4.348950 10.516552 12.858419 12.558411 2.514466 2.513829 0.000000 C21H25N 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 0 266.23139999999984 AuxInfo=1/0/N:22,19,20,21,17,18,9,15,16,13,14,7,8,5,6,10,12,11,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3/rA:47NCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s2;s3;s7s8;s1;s4;s10;s11;s11;s12;s12;s13;s14;s17s18;s15;s16;s20s21;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4770415 0.1583942 0.1305391 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= 16653 NPrTT= 83973 LenC2= 14668 LenP2D= 46517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.41D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 262 262 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -868.412254220231 -868.532827983591 -0.120573763360 -868.763198969878 -0.230370986287 -868.766994758749 -0.003795788870 -868.772438299998 -0.005443541249 -868.772803317623 -0.000365017625 -868.772839553373 -0.000036235750 -868.772843930247 -0.000004376874 -868.773169993618 -0.000326063370 -868.773170902915 -0.000000909297 -868.773170655163 0.000000247752 -868.773171065841 -0.000000410678 -868.773171076753 -0.000000010912 -868.773171077021 -0.000000000269 -868.773171077098 -0.000000000076 -868.773171077070 0.000000000028 -868.773171077 16 8.640064036778e+02 -5.498854064543e+03 2.024691270033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679442101. IVT= 241576 IEndB= 241576 NGot= 2818572288 MDV= 2149081308 LenX= 2149081308 LenY= 2149007967 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= 36585 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214247. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 3.92D+02 7.41D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 8.19D+01 1.32D+00. 141 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 3.45D-01 4.31D-02. 141 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 8.71D-05 6.06D-04. 74 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.03D-08 1.54D-05. 3 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.81D-12 8.55D-08. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 9.00D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 643 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.479 -5.900 232.899 8.324 -3.975 149.066 449.177 -11.973 442.230 15.373 -15.812 260.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4007.300S 2017-04-22T20:50:29.000+02:00 -13.97918 -9.92072 -9.92063 -9.91632 -9.90873 -9.90747 -9.90325 -9.90293 -9.90288 -9.90189 -9.90189 -9.90075 -9.90038 -9.90028 -9.90017 -9.89982 -9.89413 -9.88772 -9.88697 -9.88655 -9.88559 -9.88390 -0.84169 -0.77513 -0.76975 -0.72733 -0.70860 -0.69502 -0.68030 -0.67004 -0.66708 -0.65633 -0.61317 -0.60240 -0.56866 -0.54512 -0.54004 -0.53803 -0.53631 -0.51587 -0.50530 -0.46238 -0.45397 -0.44777 -0.43943 -0.41245 -0.40678 -0.40398 -0.39971 -0.39452 -0.38803 -0.38436 -0.37116 -0.36863 -0.36630 -0.36442 -0.36277 -0.35496 -0.35036 -0.34561 -0.33155 -0.32254 -0.31357 -0.31278 -0.30369 -0.29654 -0.29349 -0.29126 -0.29101 -0.28565 -0.28420 -0.26227 -0.25877 -0.24998 -0.22206 -0.22023 -0.21418 -0.21179 -0.15575 -0.03520 -0.03355 -0.03229 -0.03149 0.06658 0.08081 0.08241 0.08673 0.09307 0.09792 0.10890 0.11054 0.11300 0.11821 0.12077 0.13114 0.13252 0.13400 0.13587 0.14182 0.14506 0.14601 0.14736 0.15455 0.16351 0.16540 0.16797 0.17434 0.17770 0.18103 0.18723 0.19155 0.19442 0.19627 0.20076 0.20687 0.21065 0.22125 0.22170 0.22407 0.22735 0.23418 0.23922 0.24474 0.25907 0.26245 0.26974 0.27521 0.27856 0.28138 0.28473 0.29120 0.29580 0.29838 0.29989 0.30610 0.31455 0.31662 0.31876 0.32473 0.33705 0.34214 0.34675 0.35260 0.35572 0.35967 0.36323 0.36841 0.37118 0.37425 0.37685 0.38403 0.38809 0.39728 0.40574 0.40895 0.41277 0.41433 0.41990 0.42426 0.42623 0.43487 0.43560 0.44685 0.44862 0.45217 0.45856 0.46005 0.46849 0.48035 0.48834 0.49499 0.50666 0.50748 0.51642 0.52600 0.52809 0.54201 0.55162 0.56538 0.58561 0.59053 0.60103 0.60406 0.61521 0.62574 0.62715 0.63310 0.64432 0.65407 0.65829 0.67204 0.68377 0.69442 0.70599 0.72533 0.76536 0.78421 0.80730 0.83838 0.84335 0.86616 0.89300 0.90460 0.91112 0.91339 0.91897 0.92413 0.94359 0.94801 0.96111 0.96571 0.99889 1.00888 1.02481 1.03408 1.03716 1.04846 1.05920 1.06564 1.07605 1.08363 1.09977 1.11452 1.12137 1.12824 1.14462 1.16500 1.17265 1.18214 1.18853 1.19530 1.21380 1.22954 1.24206 1.25923 1.28781 1.31198 1.33319 1.33898 1.36786 1.38009 1.42333 1.44024 1.49220 1.50263 1.54300 1.57603 1.59603 22.32880 22.34835 22.50113 22.54064 22.55980 22.56318 22.56574 22.58476 22.60639 22.63187 22.65063 22.67426 22.68143 22.68745 22.69003 22.69223 22.70770 22.71110 22.75233 22.78431 22.78890 31.57847 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.113630 -0.051051 -0.081319 -0.206185 -0.536900 -0.521584 -0.434428 -0.427198 -0.437775 -0.509120 0.556059 0.454951 -0.398126 -0.482971 -0.374517 -0.455628 -0.251357 -0.220789 -0.248778 -0.229345 -0.220978 -0.246304 0.227959 0.201425 0.218552 0.218971 0.219697 0.224180 0.217543 0.208486 0.192847 0.190782 0.205521 0.203834 0.209171 0.225233 0.186581 0.222613 0.229769 0.261059 0.229170 0.221524 0.222896 0.226715 0.223270 0.223207 0.225965 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 N C C C C C C C C C C C C C C C C C C C C C -0.113630 0.176908 0.120106 0.012367 -0.098232 -0.079860 -0.033095 -0.030894 -0.024770 -0.097306 0.556059 0.454951 -0.175513 -0.253202 -0.113458 -0.226458 -0.029833 0.002107 -0.022063 -0.006075 0.002229 -0.020339 0.00000 2.16182820e-01 9.65374087e-02 1.07300554e-02 2.78479253e+02 -5.89975694e+00 2.32899282e+02 8.32372750e+00 -3.97549181e+00 1.49065735e+02 -10.7157 -6.3366 -0.0006 0.0005 0.0007 9.2522 22.1990 31.2327 33.4893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9565 30.9975 33.3967 50.1711 78.3100 87.0866 133.6750 148.2307 195.7202 203.4557 236.6527 269.1403 269.9669 290.9689 320.6178 360.0881 389.8663 404.6374 406.7620 412.7947 443.6323 463.3736 489.1869 526.2955 532.0885 587.1541 602.4029 616.8645 617.4874 656.5067 699.3086 706.3530 708.5443 728.5163 753.0314 756.4835 792.0979 811.2657 824.1753 827.8221 831.4022 850.7328 858.7350 869.9235 891.4268 912.2306 917.1325 933.8311 961.9252 971.8656 972.8840 980.1390 983.2105 989.5550 990.0275 992.4754 998.7331 1001.2204 1024.9808 1027.9355 1064.1342 1075.3883 1077.1182 1084.6760 1095.8148 1096.7029 1119.2043 1120.9867 1168.8587 1169.1469 1170.9811 1178.4093 1187.9053 1196.6788 1203.1401 1211.6602 1213.6019 1234.1631 1255.9160 1260.6797 1268.2277 1282.7304 1295.5143 1300.2987 1308.9704 1322.5447 1332.4501 1337.4168 1345.4449 1348.4439 1351.3981 1356.6985 1361.0490 1374.5048 1386.5833 1389.8652 1439.3257 1441.0861 1446.0616 1453.7746 1456.9812 1465.6409 1473.5690 1481.6687 1483.4288 1495.9927 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