Gaussian 09 GINC-KIMIK2069 CBGUSER 000136044 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 360.32099999999974 0 1 AuxInfo=1/0/N:30,29,28,27,24,26,25,23,15,14,17,20,19,10,12,11,13,6,18,22,21,16,7,5,9,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1s2;s3;;s8;s4s5;s2s8;s4s9;s3;s5;s7s14;s13;s7;s16s17;s8;s9;s19;s20s21;s16;s18;s21;s22;s23;s24s27;s25;s26s29;s6;s10;s11;s12;s13;s14;s15;s17;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26162.inp" -scrdir="/scratch/" chk=000136044.chk nprocshared=4 mem=3GB #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 000136044 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 12 12 12 12 12 12 12 12 12 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 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 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 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R53 R54 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 3 5 6 4 6 11 7 13 10 12 10 14 31 15 17 9 11 19 12 20 32 33 34 16 35 15 36 37 18 23 18 38 24 21 39 22 40 22 25 26 27 41 28 42 29 43 30 44 28 45 46 30 47 48 1.4421 1.416 1.4186 1.403 1.4086 1.4061 1.4163 1.4189 1.4017 1.4058 1.4057 1.3971 1.0885 1.3968 1.4059 1.4083 1.4053 1.4053 1.4048 1.4053 1.0908 1.0901 1.0901 1.4082 1.0886 1.3903 1.0884 1.0886 1.4064 1.4057 1.4012 1.0906 1.4054 1.4047 1.0902 1.4047 1.0902 1.4117 1.4048 1.4049 1.3952 1.088 1.3947 1.0881 1.395 1.0881 1.395 1.0881 1.3909 1.0859 1.0859 1.3913 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 7 2 2 10 1 1 10 1 1 2 3 3 15 9 9 11 8 8 12 4 4 5 2 2 8 4 4 9 3 3 16 5 5 15 7 7 14 13 13 18 7 7 18 16 16 17 8 8 21 9 9 22 19 19 22 20 20 21 16 16 27 18 18 28 21 21 29 22 22 30 23 23 28 24 24 27 25 25 30 26 26 29 1 1 1 2 2 2 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 6 6 6 11 11 7 13 13 10 12 12 10 14 14 2 31 31 15 17 17 11 19 19 12 20 20 5 32 32 8 33 33 9 34 34 16 35 35 15 36 36 14 37 37 18 23 23 18 38 38 17 24 24 21 39 39 22 40 40 22 25 25 21 26 26 27 41 41 28 42 42 29 43 43 30 44 44 28 45 45 27 46 46 30 47 47 29 48 48 119.2165 124.27 116.5135 119.1758 119.1603 121.664 119.1974 124.231 116.5715 118.894 119.4492 121.6568 120.6653 119.9118 119.423 123.0067 119.829 117.1643 119.9202 120.7128 119.3671 119.2072 119.3148 121.478 119.1933 119.3249 121.4819 121.7448 118.9524 119.3028 121.5495 119.2259 119.2246 121.4405 119.2688 119.2906 122.9627 119.8702 117.1671 120.876 120.7133 118.4106 120.8781 120.7278 118.3941 119.1537 121.6637 119.1826 121.6969 119.3422 118.9609 118.9024 119.4502 121.6474 121.4294 119.2936 119.277 121.4213 119.2976 119.2811 119.2531 121.4643 119.2826 119.2566 121.4637 119.2797 120.7992 120.4913 118.7095 120.7107 120.5125 118.7768 120.7279 120.5216 118.7504 120.7241 120.5187 118.7572 119.9465 119.9872 120.0663 119.9108 120.0101 120.0791 119.9942 119.9739 120.032 119.9915 119.9645 120.044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 3 3 6 6 3 3 5 5 6 6 11 11 4 4 11 11 4 4 6 6 1 1 13 13 1 1 7 7 2 2 12 12 2 2 10 10 1 1 14 14 1 1 10 10 3 3 17 17 3 3 15 15 11 11 19 19 9 9 19 19 9 9 11 11 8 8 20 20 8 8 12 12 3 3 35 35 5 5 36 36 13 13 23 23 13 13 18 18 7 7 38 38 16 16 17 17 8 8 39 39 9 9 40 40 19 19 25 25 19 19 22 22 20 20 21 21 16 16 41 41 18 18 42 42 21 21 43 43 22 22 44 44 23 23 45 45 25 25 47 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 6 6 6 6 11 11 11 11 7 7 7 7 13 13 13 13 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 9 9 9 9 11 11 11 11 19 19 19 19 12 12 12 12 20 20 20 20 16 16 16 16 15 15 15 15 18 18 18 18 23 23 23 23 18 18 18 18 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 28 28 28 28 30 30 30 30 7 13 7 13 10 14 10 14 2 31 2 31 10 12 10 12 1 31 1 31 8 33 8 33 15 17 15 17 16 35 16 35 5 32 5 32 9 34 9 34 4 32 4 32 15 36 15 36 14 37 14 37 18 38 18 38 12 20 12 20 2 33 2 33 21 39 21 39 4 34 4 34 22 40 22 40 18 23 18 23 7 37 7 37 17 24 17 24 27 41 27 41 16 24 16 24 28 42 28 42 22 25 22 25 21 26 21 26 20 26 20 26 29 43 29 43 30 44 30 44 28 45 28 45 27 46 27 46 30 47 30 47 29 48 29 48 24 46 24 46 26 48 26 48 -0.0093 179.9536 -179.9971 -0.0342 -179.9682 0.027 0.0206 -179.9842 179.9669 -0.0252 -0.0212 179.9866 0.0261 -179.9628 -179.9724 0.0388 -0.0021 179.9903 179.9963 -0.0113 -0.0494 179.9799 179.9522 -0.0185 -0.0083 179.9632 -179.974 -0.0025 -179.9224 0.0243 0.0414 179.9881 -0.0268 179.9901 179.9617 -0.0214 -0.0063 179.9857 -179.9949 -0.0028 0.0029 179.9859 -179.9923 -0.0093 -0.0274 179.9959 179.9678 -0.0089 0.0085 -179.9989 -179.9635 0.0291 -0.0174 179.9996 179.9543 -0.0288 0.0069 -179.9955 -179.9815 0.0162 0.0263 179.9971 -179.9855 -0.0148 0.012 179.9909 -179.9761 0.0027 -0.0168 179.9912 179.9856 -0.0065 -0.0357 -179.9971 179.9619 0.0005 -0.0599 179.95 179.9921 0.002 0.0096 -179.9832 179.9868 -0.006 0.0378 -179.9815 -179.9719 0.0088 179.9961 -0.009 0.006 -179.9991 -0.0006 -179.9808 179.9826 0.0023 -0.0098 179.9984 179.9703 -0.0214 -0.0211 179.9521 -179.9999 -0.0267 0.0266 -179.9475 179.988 0.0139 0.0018 179.9766 -179.972 0.0027 -179.9607 0.0209 0.0126 179.9941 179.9623 -0.0205 -0.0118 -179.9946 -0.02 -179.9964 179.985 0.0086 -0.0041 -179.9953 179.9878 -0.0034 -0.0189 179.9923 179.9992 0.0105 0.0056 -179.9838 179.9887 -0.0007 0.019 -179.9899 179.9953 -0.0135 0.0098 179.9992 179.9985 -0.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 17473 LenP2D= 54210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.61D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01730 0.01778 0.01810 0.01901 0.01904 0.01934 0.01940 0.01989 0.01999 0.02002 0.02003 0.02004 0.02005 0.02005 0.02006 0.02008 0.02010 0.02010 0.02013 0.02016 0.02019 0.02022 0.02023 0.02023 0.02028 0.02031 0.02034 0.02037 0.02045 0.02046 0.02084 0.02085 0.02087 0.02089 0.02090 0.02091 0.02148 0.02160 0.02168 0.02170 0.02172 0.02174 0.02183 0.02185 0.02189 0.12116 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16046 0.22000 0.22000 0.22434 0.22486 0.22544 0.22945 0.23136 0.23229 0.23352 0.23723 0.23910 0.23973 0.24210 0.24512 0.24561 0.24680 0.24995 0.25000 0.25000 0.25000 0.25310 0.34665 0.34737 0.34759 0.34789 0.34794 0.34799 0.34967 0.34979 0.34988 0.35016 0.35035 0.35035 0.35038 0.35045 0.35260 0.35276 0.35288 0.35308 0.36162 0.36991 0.37627 0.38296 0.39645 0.40159 0.40369 0.40724 0.40942 0.41255 0.41517 0.41703 0.42316 0.43151 0.43421 0.43722 0.44412 0.44469 0.44522 0.44541 0.44617 0.44717 0.44768 0.44801 0.44879 0.44996 0.45112 0.45476 0.45606 0.45760 0.45794 0.45911 0.46180 0.46725 0.46829 0.49415 RFO step: Lambda=-5.34010108D-06. 1 2 0.00123385 0.00000063 0.00000047 0.00000003 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 R53 R54 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 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-0.00008 -0.00002 0.00010 -0.00005 0.00015 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00005 0.00004 -0.00006 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00004 0.00006 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00010 0.00008 -0.00011 -0.00013 -0.00002 -0.00008 0.00005 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00007 -0.00010 0.00009 0.00006 -0.00003 -0.00003 0.00001 0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 2.79860 2.77376 2.64478 2.77261 2.71108 2.67045 2.75376 2.65767 2.70473 2.67100 2.64856 2.74733 2.07016 2.75010 2.66041 2.77977 2.68831 2.69224 2.68778 2.69281 2.07383 2.07398 2.07384 2.69526 2.07014 2.59824 2.07201 2.07197 2.74410 2.71368 2.68997 2.07402 2.71367 2.66531 2.07406 2.66526 2.07402 2.77180 2.72956 2.72981 2.63774 2.07244 2.63742 2.07236 2.62497 2.07243 2.62499 2.07248 2.71034 2.07011 2.07023 2.72681 2.07022 2.07029 2.07467 2.14617 2.06235 2.07372 2.07990 2.12956 2.07840 2.14464 2.06014 2.05985 2.08217 2.14116 2.09592 2.08302 2.10424 2.14195 2.10015 2.04109 2.08665 2.09447 2.10207 2.07572 2.07505 2.13241 2.07610 2.07390 2.13318 2.13258 2.07260 2.07801 2.12692 2.08059 2.07567 2.12556 2.08075 2.07687 2.13814 2.09868 2.04636 2.12182 2.05835 2.10301 2.12181 2.05845 2.10292 2.07972 2.12921 2.07425 2.12879 2.07711 2.07729 2.06510 2.07786 2.14023 2.12688 2.07515 2.08116 2.12687 2.07535 2.08096 2.08142 2.13147 2.07030 2.08225 2.13156 2.06938 2.10845 2.07478 2.09996 2.10687 2.07514 2.10118 2.11168 2.06948 2.10203 2.11175 2.06973 2.10170 2.09963 2.09789 2.08567 2.09932 2.09812 2.08574 2.10131 2.09917 2.08271 2.10194 2.09893 2.08232 -0.00003 -3.14157 3.14153 -0.00001 3.14157 -0.00001 0.00001 -3.14157 -3.14156 0.00000 -0.00001 3.14156 -0.00001 3.14157 -3.14159 -0.00001 0.00001 -3.14156 3.14159 0.00002 0.00003 3.14159 -3.14155 0.00001 0.00004 -3.14155 3.14159 0.00000 3.14150 -0.00003 -0.00004 -3.14157 0.00001 3.14159 -3.14156 0.00001 -0.00001 -3.14158 3.14156 0.00000 -0.00002 -3.14159 3.14157 -0.00001 0.00004 -3.14159 -3.14154 0.00002 -0.00002 3.14159 3.14157 -0.00001 0.00004 3.14158 -3.14154 -0.00001 -0.00001 3.14157 3.14159 -0.00001 -0.00001 -3.14158 3.14157 0.00001 0.00000 3.14159 -3.14158 0.00001 0.00002 3.14159 -3.14156 0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00005 -3.14154 3.14157 -0.00001 -0.00002 3.14155 -3.14158 -0.00001 0.00000 -3.14159 3.14158 0.00000 3.14159 0.00000 0.00000 -3.14159 -0.00004 3.14154 -3.14158 0.00000 -0.00001 3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -3.14158 0.00000 0.00000 3.14158 3.14159 0.00001 -0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00001 3.14159 -3.14159 0.00000 0.00000 3.14158 -3.14158 0.00001 0.00001 -3.14159 3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 -0.00001 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000601 0.000100 0.006785 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.434674e-06 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 R53 R54 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 3 5 6 4 6 11 7 13 10 12 10 14 31 15 17 9 11 19 12 20 32 33 34 16 35 15 36 37 18 23 18 38 24 21 39 22 40 22 25 26 27 41 28 42 29 43 30 44 28 45 46 30 47 48 1.4808 1.4681 1.3995 1.4675 1.4345 1.4134 1.4579 1.4061 1.4312 1.4138 1.402 1.4535 1.0956 1.4549 1.408 1.4714 1.4227 1.4247 1.4224 1.425 1.0974 1.0975 1.0974 1.4263 1.0956 1.3753 1.0965 1.0965 1.4529 1.436 1.4235 1.0976 1.4361 1.4108 1.0976 1.4107 1.0975 1.4672 1.4442 1.4443 1.3961 1.0968 1.3959 1.0967 1.3895 1.0967 1.3895 1.0968 1.4342 1.0956 1.0956 1.4425 1.0956 1.0957 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 3 5 4 4 6 1 1 7 2 2 10 1 1 10 1 1 2 3 3 15 9 9 11 8 8 12 4 4 5 2 2 8 4 4 9 3 3 16 5 5 15 7 7 14 13 13 18 7 7 18 16 16 17 8 8 21 9 9 22 19 19 22 20 20 21 16 16 27 18 18 28 21 21 29 22 22 30 23 23 28 24 24 27 25 25 30 26 26 29 1 1 1 2 2 2 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 5 6 6 6 11 11 7 13 13 10 12 12 10 14 14 2 31 31 15 17 17 11 19 19 12 20 20 5 32 32 8 33 33 9 34 34 16 35 35 15 36 36 14 37 37 18 23 23 18 38 38 17 24 24 21 39 39 22 40 40 22 25 25 21 26 26 27 41 41 28 42 42 29 43 43 30 44 44 28 45 45 27 46 46 30 47 47 29 48 48 118.8791 122.9274 118.1935 118.8317 119.1844 121.9839 119.0768 122.8659 118.0573 118.0292 119.3061 122.6646 120.0724 119.3446 120.5831 122.7011 120.2853 117.0136 119.5436 119.9789 120.4775 118.943 118.9028 122.1543 118.9635 118.8339 122.2026 122.1721 118.8341 118.9938 121.8392 119.2035 118.9573 121.7638 119.2074 119.0288 122.5109 120.2209 117.2682 121.5748 118.0265 120.3987 121.581 118.0272 120.3918 119.1573 122.0014 118.8413 121.9822 118.9618 119.056 118.3135 119.039 122.6475 121.8488 118.9358 119.2154 121.8495 118.9466 119.2039 119.2582 122.121 118.6208 119.3067 122.1261 118.5672 120.8079 118.9122 120.2799 120.7187 118.9276 120.3537 120.984 118.6465 120.3695 120.9882 118.6609 120.3509 120.3044 120.1348 119.5608 120.2886 120.1502 119.5612 120.4018 120.1789 119.4194 120.4381 120.1649 119.397 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 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 5 5 6 6 3 3 6 6 3 3 5 5 6 6 11 11 4 4 11 11 4 4 6 6 1 1 13 13 1 1 7 7 2 2 12 12 2 2 10 10 1 1 14 14 1 1 10 10 3 3 17 17 3 3 15 15 11 11 19 19 9 9 19 19 9 9 11 11 8 8 20 20 8 8 12 12 3 3 35 35 5 5 36 36 13 13 23 23 13 13 18 18 7 7 38 38 16 16 17 17 8 8 39 39 9 9 40 40 19 19 25 25 19 19 22 22 20 20 21 21 16 16 41 41 18 18 42 42 21 21 43 43 22 22 44 44 23 23 45 45 25 25 47 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 6 6 6 6 11 11 11 11 7 7 7 7 13 13 13 13 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 9 9 9 9 11 11 11 11 19 19 19 19 12 12 12 12 20 20 20 20 16 16 16 16 15 15 15 15 18 18 18 18 23 23 23 23 18 18 18 18 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 28 28 28 28 30 30 30 7 13 7 13 10 14 10 14 2 31 2 31 10 12 10 12 1 31 1 31 8 33 8 33 15 17 15 17 16 35 16 35 5 32 5 32 9 34 9 34 4 32 4 32 15 36 15 36 14 37 14 37 18 38 18 38 12 20 12 20 2 33 2 33 21 39 21 39 4 34 4 34 22 40 22 40 18 23 18 23 7 37 7 37 17 24 17 24 27 41 27 41 16 24 16 24 28 42 28 42 22 25 22 25 21 26 21 26 20 26 20 26 29 43 29 43 30 44 30 44 28 45 28 45 27 46 27 46 30 47 30 47 29 48 29 48 24 46 24 46 26 48 26 -0.0023 -180.0068 179.9992 -0.0053 180.0012 0.0027 -0.0002 -179.9988 -180.0021 -0.0012 -0.0006 180.0004 -0.0004 179.9995 -180.0005 -0.0005 0.0009 -180.0 180.0009 0.0 -0.0012 180.0018 -180.0012 0.0017 0.0006 -180.0019 180.0049 0.0023 180.0052 -0.0033 0.0007 -180.0077 -0.0003 180.0008 -180.0003 0.0008 0.0015 -180.0016 180.0015 -0.0016 0.0007 -180.0004 179.9992 -0.0019 -0.0013 -179.9995 -179.9999 0.0019 0.0008 179.9982 180.0034 0.0008 -0.0034 180.0025 -180.0061 -0.0001 -0.0009 180.0 179.999 -0.0001 0.0019 -180.0011 180.002 -0.001 0.0015 179.9996 -179.9986 -0.0005 -0.0008 180.0023 -180.0017 0.0014 -0.0013 -180.0003 -180.0004 0.0006 -0.0027 -180.0017 180.0055 0.0065 -0.0004 180.0022 -180.0023 0.0004 0.0016 -179.9996 180.0006 -0.0006 179.9989 -0.0004 -0.0001 -179.9994 0.0014 180.0027 -180.0045 -0.0033 0.0012 180.0013 -180.0001 0.0001 -0.0016 -180.0007 -179.9997 0.0013 0.0012 180.0007 -179.9997 -0.0003 0.0002 180.0007 179.9993 -0.0002 -180.0011 0.0001 -0.0002 180.001 180.0013 0.0001 0.0008 -180.0004 0.0002 -180.0001 179.9995 -0.0008 -0.0011 179.9995 -180.0012 -0.0006 0.0 180.0004 -180.0012 -0.0007 -0.001 -180.0005 180.0002 0.0007 0.0004 -180.0002 180.0007 0.0001 0.0006 180.0001 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.32099999999974 AuxInfo=1/0/N:30,29,28,27,24,26,25,23,15,14,17,20,19,10,12,11,13,6,18,22,21,16,7,5,9,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1s2;s3;;s8;s4s5;s2s8;s4s9;s3;s5;s7s14;s13;s7;s16s17;s8;s9;s19;s20s21;s16;s18;s21;s22;s23;s24s27;s25;s26s29;s6;s10;s11;s12;s13;s14;s15;s17;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.484703 0.000000 1.442107 3.823494 0.000000 2.865529 1.402969 4.307070 0.000000 1.416019 2.819383 2.465416 2.452385 0.000000 1.418640 1.408592 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5.155623 5.068744 6.328638 6.432473 6.983667 4.711318 6.479800 7.527165 8.427862 6.104264 6.873710 8.830610 9.233082 0.000000 3.478656 3.480792 4.696848 2.183470 2.159011 3.929227 4.916942 4.959674 4.150887 1.097418 4.661772 2.733080 5.974800 2.689248 4.060800 7.180010 6.297840 7.325880 6.360615 5.119219 7.024828 6.480734 8.466159 8.705678 8.468756 7.579979 9.642681 9.749735 9.279440 8.881621 5.024526 0.000000 4.117362 2.171644 5.130537 3.480507 4.922335 2.721061 6.516367 2.177313 3.487385 4.653846 1.097509 3.946281 5.137640 6.353670 7.001803 6.463822 7.591958 7.610070 2.723442 4.666790 4.129964 4.945122 6.926598 8.917864 5.109708 6.362494 8.315716 9.223328 6.445463 6.986843 2.456272 5.617604 0.000000 4.959032 3.481835 6.411267 2.171939 4.130324 4.666995 7.026669 3.487764 2.177768 2.732909 3.946202 1.097431 7.437839 5.093571 6.424757 8.803890 8.434657 9.259475 4.667783 2.725519 4.947277 4.131927 9.907545 10.687728 6.364724 5.112378 11.212953 11.568837 6.989697 6.448000 5.608592 2.509753 5.043711 0.000000 2.777088 4.065234 2.174496 5.173917 4.230202 2.694466 3.460482 6.122376 6.910161 5.191217 4.701033 6.479348 1.095632 4.975538 4.685024 2.160229 3.918227 3.460997 7.025867 8.321080 8.410241 8.998301 2.700303 4.647466 9.442085 10.442548 4.090696 4.894160 10.773647 11.231059 2.014856 6.232600 4.332475 7.345722 0.000000 3.504037 4.939624 3.992159 4.122085 2.193798 4.651115 3.467403 6.996409 6.443366 2.692648 6.328668 5.066327 5.396654 1.096520 2.149453 6.236097 4.633228 5.917213 8.420872 7.519379 9.260915 8.851745 7.655935 7.142093 10.692883 9.997781 8.596026 8.369964 11.598749 11.280300 5.626175 2.434372 7.065692 4.943963 6.057498 0.000000 3.991501 6.240441 3.497429 5.920227 3.465933 5.389516 2.195088 8.619001 8.388938 4.627828 7.636669 7.123986 4.648197 2.149369 1.096507 4.927747 2.695531 4.117104 10.001730 9.616675 11.040797 10.862730 6.337708 5.080320 12.423327 12.115243 6.964892 6.423958 13.469793 13.326739 6.049543 4.759536 8.097166 7.221221 5.623420 2.484929 0.000000 4.695768 7.182652 3.472872 7.332176 4.920927 5.965567 2.164228 9.661284 9.772701 6.296250 8.444358 8.689568 3.920483 4.065153 2.693494 3.465611 1.097569 2.179164 10.930222 11.121144 12.139433 12.228120 4.661558 2.742714 13.424836 13.580897 4.923003 4.131423 14.605700 14.678312 6.221165 6.736001 8.603388 9.024048 5.015794 4.763261 2.436945 0.000000 6.459064 4.133058 7.587719 4.947338 6.996953 5.102777 8.936201 2.178875 3.488413 6.349650 2.723849 4.667565 7.626993 8.449603 9.277010 8.934388 10.062223 10.102329 1.097564 3.944826 2.169446 3.478970 9.300124 11.400654 2.727299 4.669565 10.670842 11.653562 4.110504 4.915947 4.949447 7.091629 2.493174 5.626594 6.785595 8.988652 10.358409 11.054394 0.000000 7.027447 4.949756 8.508099 4.134520 6.466652 6.358595 9.317124 3.488078 2.179262 5.113993 4.667827 2.725123 9.334150 7.550559 8.852158 10.751092 10.714570 11.398538 3.944807 1.097546 3.479288 2.169276 11.692132 12.834527 4.670015 2.727239 13.056953 13.587541 4.916588 4.110456 7.066373 5.005993 5.626123 2.496279 9.014186 7.440242 9.691823 11.387280 5.042370 0.000000 5.147969 6.483387 4.136486 7.640789 6.542855 5.152460 4.931651 8.341809 9.272032 7.615609 6.929937 8.930414 2.733529 7.021157 6.366123 2.188140 4.653990 3.478294 9.051141 10.660304 10.461173 11.214922 1.096752 3.939432 11.329390 12.653085 2.167033 3.452455 12.703844 13.321098 4.345702 8.626540 6.334877 9.812725 2.468696 8.116284 7.073240 5.615561 8.604815 11.411678 0.000000 6.422226 8.816584 4.968235 9.279166 7.045020 7.439712 4.148438 11.238413 11.605245 8.446923 9.896065 10.684874 4.666990 6.442102 5.110211 3.480216 2.744936 2.188329 12.367610 13.007542 13.680456 13.982608 3.939387 1.096708 14.852053 15.389501 3.452634 2.167626 16.123061 16.375987 7.343926 9.037435 9.798326 11.167939 5.606514 7.237315 4.957714 2.520977 12.290398 13.409989 5.036139 0.000000 8.888846 6.476779 10.067788 7.024515 9.285232 7.561949 11.392945 4.150883 4.965562 8.455663 5.110754 6.363541 10.123178 10.722304 11.647134 11.419626 12.546710 12.599928 2.729983 4.670636 2.192505 3.493993 11.727964 13.892051 1.096722 3.946362 13.081711 14.110442 2.162060 3.456599 7.447633 9.030463 4.991360 7.097702 9.264938 11.145248 12.712029 13.526024 2.498186 5.627785 10.976430 14.787814 0.000000 9.310299 7.026354 10.778732 6.477870 8.892591 8.460574 11.694372 4.964935 4.151668 7.571906 6.363363 5.112132 11.464843 10.029211 11.311823 12.891117 13.075984 13.661542 4.670277 2.730458 3.493721 2.192806 13.702967 15.091420 3.946390 1.096750 15.091804 15.745924 3.456827 2.161896 8.995015 7.504470 7.096195 4.994768 11.002694 9.938730 12.175141 13.799683 5.627600 2.498489 13.292043 15.731012 5.043112 0.000000 7.200051 8.859942 5.920401 9.908759 8.456839 7.472992 6.208909 10.820451 11.696562 9.680188 9.402829 11.252339 4.664637 8.603229 7.640374 3.456479 5.371381 3.948348 11.550247 13.099620 12.960221 13.698167 2.164511 3.440052 13.818750 15.138769 1.095576 2.192604 15.196175 15.819811 6.771057 10.609085 8.833202 12.068132 4.794809 9.655120 8.059991 6.001413 11.092223 13.808954 2.499119 4.349442 13.438555 15.756282 0.000000 7.695119 9.815322 6.232306 10.585083 8.656731 8.380989 5.916681 12.059180 12.694706 10.019498 10.646707 11.992523 5.376906 8.374658 7.154546 3.950804 4.669407 3.455792 12.996198 14.119700 14.380572 14.916105 3.440407 2.164566 15.396044 16.356337 2.192656 1.095633 16.738318 17.192982 7.959942 10.779362 10.292899 12.643572 5.970856 9.300321 7.229287 4.842287 12.708796 14.679300 4.349025 2.500425 15.154357 16.841557 2.515215 0.000000 10.875896 8.393871 12.166290 8.610866 11.034144 9.635675 13.408656 5.922082 6.227898 10.002014 7.145464 7.631843 12.374443 12.414866 13.478743 13.717415 14.643445 14.825988 4.654177 5.370025 3.460899 3.959417 14.118319 16.161738 2.159120 3.440915 15.487639 16.464659 1.095623 2.198598 9.682227 10.362780 7.254026 8.084872 11.583025 12.668038 14.500076 15.568797 4.818205 5.993056 13.408380 17.010812 2.494774 4.350206 15.885396 17.524156 0.000000 11.050116 8.611333 12.466283 8.393629 10.870950 10.001369 13.537150 6.226667 5.922454 9.641442 7.630756 7.146091 12.945244 12.121658 13.334883 14.353367 14.872416 15.287852 5.369141 4.654232 3.958504 3.461013 14.979863 16.689698 3.440471 2.159018 16.374792 17.188789 2.198388 1.095666 10.317092 9.735358 8.082067 7.256653 12.318450 12.155817 14.267645 15.687790 5.992480 4.818001 14.416533 17.427748 4.350070 2.494283 16.915171 18.276717 2.518489 0.000000 0.4840353 0.0553966 0.0497077 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= 311 311 311 311 311 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 121962 LenC2= 17343 LenP2D= 53670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.78D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 311 311 311 311 311 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1152.10551697926 -1152.23284487498 -0.127327895723 -1152.44459771156 -0.211752836581 -1152.43375660390 0.010841107658 -1152.45188316434 -0.018126560432 -1152.45445513643 -0.002571972098 -1152.45515430231 -0.000699165876 -1152.45519929383 -0.000044991516 -1152.45520583948 -0.000006545650 -1152.45519991363 0.000005925844 -1152.45519519676 0.000004716877 -1152.45487509760 0.000320099155 -1152.45504878904 -0.000173691444 -1152.45504843077 0.000000358276 -1152.45504882340 -0.000000392636 -1152.45504883484 -0.000000011435 -1152.45504883936 -0.000000004521 -1152.45504884064 -0.000000001284 -1152.45504884061 0.000000000030 -1152.45504884062 -0.000000000002 -1152.45504884 20 1.148485510665e+03 -7.417661208487e+03 2.745703930077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 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. 3.71442887e-03 4.72035728e-02 -4.97127329e-04 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 6 6 6 6 6 6 6 6 6 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 -0.025543582 0.037166171 0.000040316 0.002571633 0.037062856 0.000070962 0.008611087 0.037512836 0.000012068 -0.020665543 -0.034074054 -0.000058799 -0.036373424 -0.013345989 0.000002897 0.029062912 -0.000006208 0.000012086 0.032211962 0.008592867 -0.000033299 0.010048311 0.034300814 0.000075218 -0.007993708 -0.035054052 -0.000076595 0.013024305 -0.009336251 -0.000011909 0.008233375 0.007514148 -0.000037316 0.001956641 -0.009403122 -0.000007077 -0.020208273 -0.009408601 -0.000045794 0.043180358 -0.024132789 -0.000034892 -0.028797081 -0.041845165 0.000010311 -0.020877103 0.009733248 0.000079590 -0.004112640 -0.009171110 0.000023242 0.011621329 -0.019723261 -0.000026791 -0.003772174 0.009331898 0.000013492 -0.008332439 -0.006054301 0.000018757 0.023783555 0.022570595 0.000047915 0.009746756 -0.031555809 -0.000044608 0.009001259 0.021627748 -0.000024801 0.023322645 0.007178561 -0.000023597 -0.025748502 0.017390666 0.000031090 -0.030930441 -0.002363266 -0.000007922 -0.020143865 0.020411133 0.000040043 0.017459497 -0.022775810 -0.000016704 0.013564135 0.032650699 0.000024844 -0.004012169 -0.035065746 -0.000050768 0.001918245 0.004773759 0.000005657 0.000170323 -0.004059796 -0.000000316 0.001131418 0.004433240 0.000006305 -0.001119013 -0.004349243 -0.000002835 -0.003861322 0.003458000 0.000006056 -0.004246671 -0.003872244 0.000002282 0.005487692 -0.001573109 0.000000265 0.001848013 -0.003847042 0.000001473 0.001070319 0.004310544 0.000005504 -0.001193188 -0.004290665 -0.000013292 -0.005544633 0.002720442 0.000003770 0.001845559 -0.005850843 0.000003255 0.003722011 0.004694216 0.000005239 0.000900650 -0.005953637 -0.000013863 0.001589055 0.006284960 -0.000013158 0.006498797 0.000774070 -0.000004157 -0.004056483 0.004871222 0.000012942 -0.006049586 -0.002252582 -0.000007089 0.043180358 0.014385573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1152.48614476236 -1152.48617665335 -0.000031890982 -1152.48616946412 0.000007189222 -1152.48617886416 -0.000009400034 -1152.48617929746 -0.000000433300 -1152.48617932623 -0.000000028772 -1152.48617935834 -0.000000032111 -1152.48617935990 -0.000000001563 -1152.48617935998 -0.000000000071 -1152.48617936000 -0.000000000025 -1152.48617936 10 1.146425677896e+03 -7.346498006103e+03 2.711338110228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-1.57826783e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0145 0.1190 -0.0004 0.1199 -142.8167 -145.5011 -186.1432 0.2976 -0.0023 0.0117 15.3369 12.6525 -27.9895 0.2976 -0.0023 0.0117 1.3797 -4.4523 0.0633 1.2901 3.5771 -0.0035 1.0015 -3.3741 0.0127 -0.0055 -21282.6114 -2696.0668 -210.7181 3.5162 0.2537 23.3891 -0.1933 0.5096 -0.4024 -4019.9211 -4652.7006 -614.4747 0.1670 0.1129 1.6236 0 -1152.4861794 8.345E-9 1.95E-4 11.4026457,9.4068543,-20.8095,0.2212577,-0.0016826,0.0086689 C01 [X(C30H18)] 0.0057002 0.0468195 -0.0001578 @ 0.000091498 -0.000294645 -0.000000977 -0.000247665 -0.000083477 0.000001720 0.000259343 -0.000683587 -0.000003264 -0.000161944 0.000227791 0.000001230 -0.000275587 0.000409411 0.000004563 0.000020736 -0.000074774 -0.000001278 -0.000245539 0.000728552 0.000002086 0.000001583 -0.000244185 0.000000486 0.000103386 0.000223664 -0.000000618 0.000475221 -0.000009520 -0.000001263 0.000012963 -0.000298779 -0.000004025 0.000230568 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0.000054392 -0.000046456 -0.000000564 0.000073065 0.000001636 -0.000000144 -0.000015304 -0.000069255 -0.000000383 -0.000066323 0.000009671 0.000000751 0.000110614 -0.000073865 0.000000701 0.000134246 -0.000008434 0.000000297 0.000095831 -0.000100880 0.000000305 -0.000097020 0.000115576 -0.000000110 -0.000089174 -0.000193978 -0.000000005 0.000021816 0.000192710 0.000000005 360.32099999999974 AuxInfo=1/0/N:30,29,28,27,24,26,25,23,15,14,17,20,19,10,12,11,13,6,18,22,21,16,7,5,9,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1s2;s3;;s8;s4s5;s2s8;s4s9;s3;s5;s7s14;s13;s7;s16s17;s8;s9;s19;s20s21;s16;s18;s21;s22;s23;s24s27;s25;s26s29;s6;s10;s11;s12;s13;s14;s15;s17;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000136044 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C30H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.32099999999974 0 1 AuxInfo=1/0/N:30,29,28,27,24,26,25,23,15,14,17,20,19,10,12,11,13,6,18,22,21,16,7,5,9,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1s2;s3;;s8;s4s5;s2s8;s4s9;s3;s5;s7s14;s13;s7;s16s17;s8;s9;s19;s20s21;s16;s18;s21;s22;s23;s24s27;s25;s26s29;s6;s10;s11;s12;s13;s14;s15;s17;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26812.inp" -scrdir="/scratch/" chk=000136044-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 000136044 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 12 12 12 12 12 12 12 12 12 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 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 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 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000728 0.000195 0.005264 0.001468 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.271402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2336.2480289112 336 792 336 99 99 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.32099999999974 AuxInfo=1/0/N:30,29,28,27,24,26,25,23,15,14,17,20,19,10,12,11,13,6,18,22,21,16,7,5,9,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1s2;s3;;s8;s4s5;s2s8;s4s9;s3;s5;s7s14;s13;s7;s16s17;s8;s9;s19;s20s21;s16;s18;s21;s22;s23;s24s27;s25;s26s29;s6;s10;s11;s12;s13;s14;s15;s17;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.487043 0.000000 1.480762 3.857349 0.000000 2.900273 1.467545 4.380203 0.000000 1.468102 2.869369 2.539255 2.480024 0.000000 1.399462 1.434487 2.530616 2.498366 2.460724 0.000000 2.533093 5.019241 1.457935 5.216523 2.898355 3.833975 0.000000 4.965615 2.478633 6.308380 2.880491 5.164337 3.798822 7.497805 0.000000 5.185239 2.881764 6.641472 2.477777 4.957759 4.315739 7.631165 1.471435 0.000000 2.486673 2.485147 3.824536 1.431183 1.401961 2.831863 4.300181 4.310690 3.800370 0.000000 3.779789 1.413424 5.021131 2.484827 4.282644 2.490666 6.296078 1.422735 2.493092 3.773797 0.000000 4.313652 2.486679 5.793860 1.413778 3.781186 3.785191 6.599541 2.493104 1.422441 2.496230 2.848772 0.000000 2.535675 4.439031 1.406116 5.303556 3.847527 3.004546 2.455853 6.718589 7.319789 5.019043 5.325649 6.686451 0.000000 2.521784 4.322807 2.895704 3.807295 1.453487 3.785051 2.470682 6.586924 6.259426 2.480255 5.736121 4.976315 4.300154 0.000000 2.895104 5.170669 2.516795 4.948718 2.469338 4.293012 1.454929 7.577003 7.426442 3.740647 6.558431 6.216649 3.785514 1.375342 0.000000 3.852735 5.865268 2.483385 6.693694 5.021673 4.430792 2.859658 8.127983 8.745773 6.293032 6.725258 8.088180 1.426280 5.167192 4.314581 0.000000 3.823618 6.295168 2.481865 6.600738 4.306207 5.009680 1.408035 8.765463 8.987500 5.707880 7.500088 7.993204 2.822956 3.746633 2.485451 2.469654 0.000000 4.371218 6.686931 2.891053 7.267890 5.215411 5.286949 2.476348 9.079969 9.516569 6.593441 7.722860 8.681612 2.482799 4.946253 3.803691 1.452869 1.423539 0.000000 6.248472 3.789216 7.513341 4.304729 6.561906 4.982934 8.776013 1.424687 2.494249 5.735247 2.492268 3.784811 7.754074 7.994810 8.946274 9.124507 9.992237 10.186726 0.000000 6.585375 4.306277 8.050450 3.789404 6.246786 5.740501 8.996554 2.493634 1.425003 4.989059 3.784626 2.492868 8.744714 7.469182 8.699428 10.170739 10.367764 10.931550 2.847262 0.000000 7.443750 4.956781 8.774626 5.168843 7.575047 6.252080 9.975908 2.478148 2.881708 6.577251 3.786444 4.303717 9.102837 8.964265 10.017852 10.488865 11.239061 11.509193 1.410779 2.483795 0.000000 7.591577 5.169412 9.016401 4.956177 7.436128 6.577998 10.076284 2.880499 2.478404 6.255551 4.302817 3.786763 9.553935 8.727158 9.904839 10.973231 11.412650 11.855762 2.483208 1.410746 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0.000000 2.169159 2.164655 2.772813 3.476184 3.466504 1.095591 4.216219 4.109353 4.929904 3.927113 2.690014 4.647531 2.692217 4.684994 4.968387 4.057275 5.179488 5.155623 5.068744 6.328638 6.432472 6.983667 4.711318 6.479800 7.527165 8.427863 6.104264 6.873710 8.830610 9.233082 0.000000 3.478656 3.480793 4.696848 2.183470 2.159011 3.929228 4.916942 4.959675 4.150888 1.097419 4.661772 2.733080 5.974800 2.689247 4.060800 7.180010 6.297840 7.325879 6.360616 5.119220 7.024828 6.480734 8.466159 8.705678 8.468756 7.579979 9.642681 9.749736 9.279440 8.881622 5.024527 0.000000 4.117362 2.171644 5.130537 3.480506 4.922334 2.721060 6.516366 2.177313 3.487384 4.653845 1.097509 3.946281 5.137640 6.353670 7.001803 6.463822 7.591958 7.610070 2.723442 4.666789 4.129964 4.945122 6.926599 8.917864 5.109708 6.362494 8.315716 9.223328 6.445462 6.986843 2.456272 5.617604 0.000000 4.959033 3.481835 6.411268 2.171939 4.130324 4.666995 7.026669 3.487764 2.177768 2.732909 3.946202 1.097430 7.437840 5.093571 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7.550560 8.852158 10.751092 10.714571 11.398539 3.944807 1.097546 3.479288 2.169276 11.692133 12.834527 4.670014 2.727239 13.056953 13.587541 4.916587 4.110456 7.066374 5.005994 5.626123 2.496279 9.014186 7.440242 9.691824 11.387281 5.042370 0.000000 5.147969 6.483387 4.136486 7.640789 6.542855 5.152460 4.931651 8.341809 9.272032 7.615610 6.929937 8.930415 2.733529 7.021157 6.366124 2.188140 4.653990 3.478294 9.051141 10.660304 10.461173 11.214922 1.096751 3.939432 11.329389 12.653086 2.167034 3.452454 12.703844 13.321098 4.345702 8.626540 6.334878 9.812725 2.468696 8.116284 7.073240 5.615561 8.604816 11.411678 0.000000 6.422226 8.816584 4.968235 9.279166 7.045021 7.439712 4.148439 11.238413 11.605245 8.446924 9.896065 10.684875 4.666990 6.442103 5.110211 3.480217 2.744936 2.188329 12.367611 13.007542 13.680456 13.982608 3.939388 1.096708 14.852052 15.389501 3.452633 2.167626 16.123061 16.375988 7.343926 9.037436 9.798326 11.167940 5.606514 7.237316 4.957715 2.520978 12.290399 13.409990 5.036139 0.000000 8.888846 6.476780 10.067788 7.024515 9.285231 7.561948 11.392944 4.150883 4.965563 8.455663 5.110754 6.363541 10.123178 10.722304 11.647134 11.419625 12.546710 12.599928 2.729983 4.670637 2.192506 3.493993 11.727964 13.892051 1.096723 3.946363 13.081711 14.110442 2.162061 3.456599 7.447632 9.030464 4.991360 7.097702 9.264938 11.145248 12.712029 13.526024 2.498186 5.627785 10.976430 14.787814 0.000000 9.310300 7.026354 10.778732 6.477870 8.892591 8.460574 11.694372 4.964935 4.151668 7.571906 6.363364 5.112132 11.464844 10.029211 11.311824 12.891117 13.075985 13.661542 4.670277 2.730459 3.493722 2.192807 13.702968 15.091420 3.946391 1.096751 15.091804 15.745925 3.456827 2.161897 8.995015 7.504471 7.096195 4.994768 11.002694 9.938730 12.175141 13.799683 5.627600 2.498488 13.292043 15.731013 5.043113 0.000000 7.200051 8.859941 5.920400 9.908758 8.456839 7.472992 6.208908 10.820450 11.696561 9.680188 9.402828 11.252339 4.664636 8.603228 7.640373 3.456479 5.371381 3.948348 11.550246 13.099619 12.960220 13.698167 2.164510 3.440051 13.818749 15.138769 1.095576 2.192604 15.196174 15.819811 6.771056 10.609085 8.833201 12.068132 4.794809 9.655119 8.059990 6.001413 11.092223 13.808953 2.499118 4.349441 13.438554 15.756282 0.000000 7.695119 9.815322 6.232306 10.585083 8.656731 8.380989 5.916681 12.059181 12.694706 10.019498 10.646708 11.992524 5.376906 8.374658 7.154546 3.950804 4.669407 3.455793 12.996199 14.119700 14.380572 14.916105 3.440407 2.164566 15.396044 16.356338 2.192656 1.095633 16.738318 17.192982 7.959943 10.779362 10.292899 12.643573 5.970856 9.300321 7.229288 4.842287 12.708797 14.679301 4.349025 2.500425 15.154357 16.841557 2.515215 0.000000 10.875897 8.393871 12.166290 8.610866 11.034143 9.635675 13.408655 5.922081 6.227898 10.002013 7.145463 7.631843 12.374443 12.414866 13.478744 13.717414 14.643445 14.825987 4.654177 5.370025 3.460900 3.959417 14.118318 16.161738 2.159121 3.440915 15.487639 16.464658 1.095624 2.198597 9.682227 10.362780 7.254025 8.084872 11.583024 12.668038 14.500076 15.568798 4.818204 5.993056 13.408380 17.010812 2.494774 4.350206 15.885395 17.524156 0.000000 11.050116 8.611333 12.466283 8.393629 10.870949 10.001368 13.537149 6.226667 5.922454 9.641442 7.630756 7.146091 12.945244 12.121657 13.334883 14.353367 14.872416 15.287852 5.369141 4.654232 3.958504 3.461013 14.979863 16.689698 3.440471 2.159017 16.374792 17.188789 2.198388 1.095666 10.317092 9.735358 8.082067 7.256653 12.318449 12.155817 14.267645 15.687790 5.992479 4.818000 14.416533 17.427748 4.350070 2.494283 16.915171 18.276717 2.518490 0.000000 C30H18 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 0 360.32099999999974 AuxInfo=1/0/N:30,29,28,27,24,26,25,23,15,14,17,20,19,10,12,11,13,6,18,22,21,16,7,5,9,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3/rA:48C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1s2;s3;;s8;s4s5;s2s8;s4s9;s3;s5;s7s14;s13;s7;s16s17;s8;s9;s19;s20s21;s16;s18;s21;s22;s23;s24s27;s25;s26s29;s6;s10;s11;s12;s13;s14;s15;s17;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4840353 0.0553966 0.0497077 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= 23436 NPrTT= 121962 LenC2= 17343 LenP2D= 53670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.78D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 311 311 311 311 311 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1152.17361981472 -1152.28787358645 -0.114253771722 -1152.47364374489 -0.185770158448 -1152.46204963777 0.011594107129 -1152.48556558183 -0.023515944063 -1152.48610678506 -0.000541203228 -1152.48619725428 -0.000090469225 -1152.48622443213 -0.000027177850 -1152.48622599187 -0.000001559743 -1152.48622334207 0.000002649800 -1152.48611987743 0.000103464648 -1152.48618131177 -0.000061434347 -1152.48618104077 0.000000271003 -1152.48618134384 -0.000000303070 -1152.48618134711 -0.000000003269 -1152.48618134911 -0.000000002003 -1152.48618134929 -0.000000000183 -1152.48618134937 -0.000000000079 -1152.48618134940 -0.000000000024 -1152.48618135 19 1.146425664335e+03 -7.346497957626e+03 2.711338083031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 402653184 MDV= 402421139 LenX= 402421139 LenY= 402307802 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652364 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= 610000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 4.78D+03 3.74D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 5.40D+02 3.42D+00. 144 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 3.84D+00 1.63D-01. 144 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 1.48D-03 2.72D-03. 122 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 2.20D-07 4.24D-05. 20 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 3.47D-11 3.85D-07. 2 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 1.02D-14 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-13 Solved reduced A of dimension 720 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 485.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 971.292 -6.216 367.719 -0.001 0.003 117.824 1950.167 -38.967 952.749 -0.007 0.017 182.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9588.600S 2017-07-10T23:12:54.000+02:00 -9.92386 -9.92333 -9.92159 -9.92153 -9.92142 -9.92115 -9.92079 -9.92062 -9.92057 -9.92039 -9.92014 -9.91950 -9.91040 -9.91014 -9.91013 -9.90990 -9.90965 -9.90952 -9.90934 -9.90928 -9.90926 -9.90920 -9.90919 -9.90903 -9.90902 -9.90899 -9.90893 -9.90879 -9.90875 -9.90861 -0.81169 -0.80367 -0.79080 -0.77376 -0.75226 -0.73182 -0.72200 -0.71638 -0.70069 -0.69958 -0.68259 -0.67418 -0.65877 -0.64580 -0.62658 -0.60481 -0.58318 -0.56484 -0.56138 -0.54898 -0.54387 -0.53820 -0.53348 -0.51898 -0.49278 -0.47531 -0.46876 -0.46052 -0.45665 -0.44564 -0.42563 -0.41993 -0.41615 -0.41082 -0.40672 -0.39785 -0.39555 -0.39048 -0.38047 -0.37752 -0.37318 -0.36985 -0.36899 -0.36668 -0.36276 -0.35969 -0.35677 -0.34565 -0.34385 -0.33839 -0.32667 -0.32396 -0.31397 -0.30621 -0.29996 -0.29841 -0.29364 -0.28965 -0.28425 -0.28353 -0.27236 -0.26946 -0.25274 -0.24435 -0.23082 -0.22310 -0.20234 -0.18522 -0.16211 -0.11189 -0.08676 -0.06762 -0.04562 -0.03665 -0.02064 -0.01862 -0.00370 0.00541 0.02058 0.05312 0.08450 0.09347 0.09411 0.09807 0.09908 0.10205 0.10826 0.11094 0.11551 0.11632 0.11969 0.12520 0.12965 0.12995 0.13032 0.13468 0.13590 0.13922 0.14879 0.15029 0.15258 0.18309 0.18640 0.20063 0.20299 0.20790 0.20975 0.21437 0.21500 0.21746 0.22362 0.22738 0.23130 0.23288 0.23546 0.23788 0.24564 0.24875 0.25760 0.25782 0.25941 0.26784 0.27079 0.27281 0.28021 0.28119 0.28659 0.28756 0.29378 0.29804 0.30263 0.30302 0.31328 0.31447 0.31522 0.32420 0.32648 0.33142 0.33501 0.33859 0.34030 0.34129 0.34412 0.34882 0.34997 0.35451 0.35627 0.36128 0.36419 0.36514 0.36836 0.36882 0.37114 0.37416 0.37784 0.37949 0.38403 0.38411 0.38905 0.39227 0.39442 0.39935 0.40373 0.40643 0.40707 0.41441 0.41822 0.41976 0.42058 0.42444 0.42973 0.43314 0.43398 0.43802 0.45195 0.45773 0.46445 0.47055 0.47301 0.48156 0.48915 0.49243 0.50019 0.50387 0.50936 0.51820 0.51859 0.52179 0.52766 0.53230 0.53452 0.53618 0.54956 0.55574 0.55894 0.56043 0.56970 0.57145 0.58091 0.58620 0.59500 0.60948 0.62353 0.62394 0.62620 0.63057 0.64735 0.66359 0.67071 0.68803 0.69111 0.69822 0.70680 0.72987 0.73291 0.76208 0.76833 0.77922 0.78874 0.80833 0.81764 0.82312 0.84442 0.85450 0.86092 0.87783 0.89459 0.90099 0.92363 0.93567 0.93996 0.94573 0.96569 0.97043 0.97627 0.98065 0.99265 0.99933 1.00482 1.01094 1.02052 1.02928 1.04481 1.05073 1.07051 1.07953 1.08060 1.09919 1.10779 1.11034 1.14584 1.15246 1.15361 1.16251 1.17683 1.18456 1.19141 1.21600 1.22596 1.23597 1.23933 1.25698 1.27018 1.29393 1.30055 1.34361 1.36830 1.38760 1.38920 1.39801 1.40255 1.41867 1.44147 1.45846 1.46368 1.51010 22.23517 22.37222 22.42945 22.45340 22.48936 22.51442 22.54811 22.56377 22.56848 22.58758 22.61359 22.62870 22.63425 22.65987 22.67538 22.68532 22.69721 22.72679 22.73872 22.74587 22.75460 22.76593 22.76737 22.77931 22.78139 22.79299 22.79772 22.80692 22.80862 22.83386 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 C C C C C C C C C 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 0.239176 0.447802 0.224589 0.443523 0.486109 -0.633695 0.470376 0.429912 0.432728 -0.735141 -0.698084 -0.688411 -0.611823 -0.500427 -0.495213 0.420209 -0.714534 0.399619 -0.678601 -0.674771 0.406536 0.404293 -0.440901 -0.427962 -0.424597 -0.423019 -0.246529 -0.242568 -0.244214 -0.243425 0.232332 0.249987 0.251231 0.252126 0.229672 0.240338 0.239208 0.245927 0.248266 0.248029 0.242499 0.242596 0.241501 0.241252 0.228791 0.228789 0.228299 0.228196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.239176 0.447802 0.224589 0.443523 0.486109 -0.401363 0.470376 0.429912 0.432728 -0.485154 -0.446852 -0.436285 -0.382150 -0.260088 -0.256006 0.420209 -0.468608 0.399619 -0.430335 -0.426742 0.406536 0.404293 -0.198402 -0.185365 -0.183096 -0.181766 -0.017738 -0.013779 -0.015914 -0.015229 0.00000 5.66859892e-03 -4.68249134e-02 1.68906791e-04 9.71292194e+02 -6.21610758e+00 3.67719222e+02 -6.30930264e-04 3.48165900e-03 1.17823999e+02 -0.0009 0.0002 0.0012 5.5273 7.7038 15.8961 33.3262 43.9806 64.3993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7911 43.8199 64.3953 67.1507 96.1790 118.6634 141.2238 147.5241 198.2504 214.1582 215.2596 254.0052 255.1576 283.4803 331.1881 331.4335 354.6332 366.9282 394.6464 412.6770 414.1903 459.4987 459.7255 468.3934 471.6201 476.8473 480.1534 505.6142 539.6412 544.4213 546.4625 560.1035 573.9312 611.7525 621.2230 628.9158 647.0703 665.5328 694.0006 724.2303 738.2677 743.8299 751.6458 755.9708 759.4309 770.8854 782.2284 784.3767 792.2672 802.7946 813.3734 821.3546 843.0357 846.7673 848.4971 860.7802 862.6479 881.1192 897.0700 898.0142 906.2229 907.8089 926.9691 934.5149 938.9812 954.1856 965.7096 969.1481 969.8484 986.8314 989.3666 990.5425 1009.6192 1020.0273 1101.4809 1125.8045 1141.7859 1169.4368 1171.6474 1178.2878 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