Gaussian 09 GINC-KIMIK2032 CBGUSER 000136036 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:27,28,29,30,23,24,25,26,19,20,21,22,15,16,17,18,9,10,11,12,13,14,5,6,7,8,1,2,3,4/E:(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)/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;;s3;s1;s2;s3;s4;s1s3;s2s4;s5;s6s11;s7;s8s13;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25682.inp" -scrdir="/scratch/" chk=000136036.chk nprocshared=4 mem=7GB #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 000136036 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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 2 5 9 6 10 4 7 9 8 10 11 15 12 16 13 17 14 18 31 32 12 19 20 14 21 22 23 33 24 34 25 35 26 36 27 37 28 38 29 39 30 40 27 41 28 42 29 43 30 44 45 46 47 48 1.4029 1.4382 1.4258 1.4383 1.4256 1.4029 1.4383 1.4257 1.4382 1.4258 1.4207 1.4248 1.4208 1.4248 1.4207 1.4248 1.4208 1.4248 1.0838 1.0839 1.4323 1.4244 1.4242 1.4322 1.4244 1.4244 1.3935 1.0865 1.3936 1.0865 1.3935 1.0865 1.3936 1.0866 1.3928 1.0866 1.393 1.0867 1.3929 1.0866 1.3927 1.0867 1.376 1.0855 1.376 1.0855 1.3759 1.0855 1.3761 1.0856 1.0855 1.0854 1.0854 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 6 4 4 7 3 3 8 1 1 11 2 2 12 3 3 13 4 4 14 1 1 3 2 2 4 5 5 12 6 6 11 7 7 14 8 8 13 5 5 23 6 6 24 7 7 25 8 8 26 11 11 27 12 12 28 13 13 29 14 14 30 15 15 27 16 16 28 17 17 29 18 18 30 19 19 23 20 20 24 21 21 25 22 22 26 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 9 9 6 10 10 7 9 9 8 10 10 11 15 15 12 16 16 13 17 17 14 18 18 3 31 31 4 32 32 12 19 19 11 20 20 14 21 21 13 22 22 23 33 33 24 34 34 25 35 35 26 36 36 27 37 37 28 38 38 29 39 39 30 40 40 27 41 41 28 42 42 29 43 43 30 44 44 23 45 45 24 46 46 25 47 47 26 48 48 120.1384 116.667 123.1946 120.1282 116.6752 123.1966 120.1357 116.6729 123.1914 120.1288 116.6675 123.2037 120.0128 122.6605 117.3267 120.0078 122.6545 117.3377 120.0024 122.662 117.3357 120.0147 122.6551 117.3302 126.656 116.6658 116.6782 126.6614 116.6711 116.6675 119.8529 117.6854 122.4616 119.8599 117.6741 122.466 119.8659 117.6764 122.4576 119.8524 117.6819 122.4656 123.3243 121.5982 115.0775 123.3182 121.6022 115.0796 123.3208 121.5909 115.0883 123.3165 121.5953 115.0881 123.2062 121.5062 115.2876 123.2187 121.509 115.2724 123.2062 121.5062 115.2876 123.2145 121.5015 115.284 119.2551 120.2332 120.5116 119.2572 120.2259 120.5169 119.2566 120.2297 120.5137 119.2592 120.2255 120.5152 119.2022 120.2616 120.5361 119.1941 120.2724 120.5335 119.2044 120.257 120.5386 119.1976 120.2699 120.5325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 2 2 9 9 2 2 5 5 1 1 10 10 1 1 6 6 7 7 9 9 4 4 9 9 4 4 7 7 3 3 10 10 3 3 8 8 1 1 15 15 1 1 11 11 2 2 16 16 2 2 12 12 3 3 17 17 3 3 13 13 4 4 18 18 4 4 14 14 5 5 19 19 5 5 12 12 6 6 11 11 7 7 21 21 7 7 14 14 8 8 13 13 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 2 2 2 2 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 14 14 14 14 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 28 28 28 28 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 6 10 6 10 11 15 11 15 3 31 3 31 12 16 12 16 4 32 4 32 8 10 8 10 13 17 13 17 1 31 1 31 14 18 14 18 2 32 2 32 12 19 12 19 23 33 23 33 11 20 11 20 24 34 24 34 14 21 14 21 25 35 25 35 13 22 13 22 26 36 26 36 6 20 6 20 27 37 27 37 28 38 28 38 8 22 8 22 29 39 29 39 30 40 30 40 27 41 27 41 28 42 28 42 29 43 29 43 30 44 30 44 23 45 23 45 24 46 24 46 25 47 25 47 26 48 26 48 19 45 19 45 20 46 20 46 21 47 21 47 22 48 22 48 0.0014 179.985 179.9978 -0.0185 0.0132 179.9857 -179.983 -0.0105 -0.0495 179.9806 179.9469 -0.023 -0.015 179.9795 -179.9975 -0.003 0.0357 -179.9898 -179.9812 -0.0067 -0.0505 179.9409 179.9325 -0.0761 0.0228 -179.9305 -179.9591 0.0876 0.0997 -179.9304 -179.9178 0.0521 0.0557 -179.9338 -179.9351 0.0754 0.0146 -179.9599 -179.9943 0.0312 -0.0142 179.9839 -179.9881 0.01 -179.9999 0.0174 -0.0267 179.9906 0.014 -179.9912 -179.9808 0.0141 179.989 -0.0048 -0.0163 179.9898 0.0002 179.9865 179.9559 -0.0578 179.9994 -0.0073 0.0449 -179.9617 -0.0326 179.975 179.9575 -0.035 -179.9947 0.0251 0.0156 -179.9647 0.0006 -179.994 -179.9974 0.008 0.0087 179.999 -179.9933 -0.003 -0.0036 179.9957 179.9912 -0.0095 0.005 179.9971 -179.9806 0.0115 0.0393 -179.978 -179.9748 0.0079 0.0131 -179.9844 -179.9791 0.0233 0.0241 -179.9842 -179.9923 -0.0005 0.0069 -179.9953 -179.9989 -0.001 -0.0081 179.993 179.9982 -0.0008 0.0285 -179.9983 -179.9901 -0.0169 -0.012 179.992 179.9971 0.0011 -0.0062 -179.997 179.9945 0.0036 -0.0022 179.9828 -179.9859 -0.0008 0.0311 179.9936 -179.9712 -0.0088 -0.0042 179.9918 -179.9959 0.0001 0.0045 179.9954 -179.9933 -0.0025 -0.0139 -179.9989 179.9851 0.0001 -0.0508 179.9868 179.976 0.0136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 19328 LenP2D= 59935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.84D-05 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01669 0.01671 0.01693 0.01693 0.01728 0.01729 0.01742 0.01742 0.01748 0.01749 0.01749 0.01759 0.01759 0.01767 0.01770 0.01777 0.01780 0.01790 0.01795 0.01825 0.01850 0.01959 0.01959 0.01964 0.01964 0.01966 0.01967 0.01969 0.01969 0.01972 0.01973 0.01974 0.01974 0.02247 0.02248 0.02249 0.02250 0.02259 0.02260 0.02260 0.02260 0.02318 0.02319 0.02319 0.02320 0.14303 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 0.16001 0.16236 0.22000 0.22000 0.22000 0.22000 0.22525 0.22562 0.22562 0.22591 0.22986 0.23955 0.24475 0.24476 0.24497 0.24575 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25017 0.34322 0.35198 0.35201 0.35204 0.35215 0.35219 0.35222 0.35224 0.35298 0.35333 0.35340 0.35341 0.35343 0.35343 0.35345 0.35349 0.35533 0.35550 0.35711 0.36533 0.36664 0.36694 0.37913 0.38321 0.39375 0.39378 0.39384 0.39398 0.39672 0.39895 0.39950 0.39953 0.40450 0.40457 0.41578 0.41613 0.41702 0.41707 0.41854 0.42018 0.42846 0.45003 0.45320 0.45332 0.45334 0.45360 0.46069 0.46107 0.46115 0.47688 0.48818 0.48862 0.48867 0.54332 RFO step: Lambda=-4.75542216D-05 EMin= 1.66853447D-02 1 2 3 0.00180959 0.00000246 0.00000000 0.00000186 0.00000030 0.00000030 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 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2.69664 2.79186 2.69665 2.69665 2.64912 2.06574 2.64912 2.06574 2.64912 2.06574 2.64911 2.06574 2.64968 2.06523 2.64968 2.06523 2.64968 2.06523 2.64968 2.06523 2.67992 2.06987 2.67991 2.06987 2.67992 2.06987 2.67992 2.06987 2.06990 2.06990 2.06990 2.06990 2.09477 2.06127 2.12715 2.09477 2.06127 2.12715 2.09477 2.06128 2.12714 2.09477 2.06127 2.12715 2.09289 2.12145 2.06885 2.09288 2.12146 2.06884 2.09289 2.12144 2.06886 2.09289 2.12145 2.06885 2.16064 2.06127 2.06127 2.16065 2.06127 2.06127 2.09553 2.06895 2.11870 2.09553 2.06895 2.11871 2.09553 2.06894 2.11872 2.09553 2.06894 2.11871 2.12792 2.09498 2.06028 2.12793 2.09499 2.06027 2.12792 2.09498 2.06028 2.12792 2.09498 2.06028 2.12756 2.09416 2.06147 2.12756 2.09417 2.06145 2.12756 2.09417 2.06145 2.12756 2.09417 2.06146 2.08641 2.09548 2.10130 2.08640 2.09547 2.10131 2.08640 2.09548 2.10130 2.08640 2.09548 2.10130 2.08669 2.09536 2.10114 2.08669 2.09534 2.10115 2.08669 2.09535 2.10115 2.08669 2.09536 2.10114 -0.00025 3.14136 3.14131 -0.00027 0.00018 -3.14139 -3.14138 0.00023 0.00007 -3.14141 -3.14156 0.00015 0.00016 -3.14140 -3.14145 0.00018 0.00013 -3.14157 -3.14145 0.00003 -0.00031 3.14121 3.14126 -0.00040 0.00017 -3.14126 -3.14140 0.00035 0.00027 -3.14143 -3.14134 0.00014 0.00019 -3.14127 -3.14132 0.00040 0.00021 -3.14127 -3.14146 0.00024 -0.00002 3.14157 3.14155 -0.00004 3.14159 0.00005 0.00001 -3.14152 0.00000 -3.14158 3.14156 -0.00003 3.14157 0.00003 0.00002 -3.14152 0.00007 -3.14157 3.14152 -0.00013 3.14156 0.00005 0.00012 -3.14139 0.00006 -3.14156 3.14153 -0.00010 3.14155 0.00005 0.00008 -3.14141 -0.00007 3.14152 3.14152 -0.00008 0.00003 -3.14158 -3.14156 0.00002 0.00002 -3.14158 -3.14157 0.00001 -0.00019 3.14143 3.14146 -0.00011 0.00006 -3.14156 -3.14159 -0.00002 0.00003 -3.14157 -3.14159 -0.00001 0.00002 -3.14156 3.14156 -0.00003 0.00001 -3.14158 3.14155 -0.00004 -0.00003 -3.14157 3.14148 -0.00007 0.00000 -3.14155 3.14149 -0.00005 0.00000 3.14157 -3.14157 0.00000 0.00001 3.14158 -3.14158 -0.00001 0.00003 -3.14158 -3.14154 0.00003 0.00005 -3.14157 -3.14154 0.00003 -0.00002 3.14159 3.14156 -0.00002 -0.00002 -3.14159 3.14157 0.00000 -0.00005 3.14157 3.14150 -0.00007 -0.00006 3.14155 3.14148 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001280 0.000253 0.006757 0.001811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.283044e-05 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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 2 5 9 6 10 4 7 9 8 10 11 15 12 16 13 17 14 18 31 32 12 19 20 14 21 22 23 33 24 34 25 35 26 36 27 37 28 38 29 39 30 40 27 41 28 42 29 43 30 44 45 46 47 48 1.4424 1.4741 1.4143 1.4741 1.4142 1.4424 1.4741 1.4142 1.4741 1.4143 1.4393 1.4269 1.4393 1.4268 1.4393 1.4269 1.4393 1.4269 1.09 1.09 1.4756 1.4269 1.4269 1.4755 1.4269 1.4269 1.4026 1.0932 1.4026 1.0932 1.4026 1.0932 1.4026 1.0932 1.4027 1.093 1.4027 1.093 1.4027 1.093 1.4027 1.093 1.4176 1.0955 1.4176 1.0955 1.4176 1.0955 1.4176 1.0955 1.0955 1.0955 1.0955 1.0955 -DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = 0.0001|-DE/DX = -0.0013|-DE/DX = 0.0001|-DE/DX = -0.0013|-DE/DX = 0.0001|-DE/DX = -0.0013|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 2 2 5 1 1 6 4 4 7 3 3 8 1 1 11 2 2 12 3 3 13 4 4 14 1 1 3 2 2 4 5 5 12 6 6 11 7 7 14 8 8 13 5 5 23 6 6 24 7 7 25 8 8 26 11 11 27 12 12 28 13 13 29 14 14 30 15 15 27 16 16 28 17 17 29 18 18 30 19 19 23 20 20 24 21 21 25 22 22 26 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 9 9 6 10 10 7 9 9 8 10 10 11 15 15 12 16 16 13 17 17 14 18 18 3 31 31 4 32 32 12 19 19 11 20 20 14 21 21 13 22 22 23 33 33 24 34 34 25 35 35 26 36 36 27 37 37 28 38 38 29 39 39 30 40 40 27 41 41 28 42 42 29 43 43 30 44 44 23 45 45 24 46 46 25 47 47 26 48 48 120.0537 118.0488 121.8975 120.0531 118.0503 121.8966 120.0531 118.05 121.8969 120.0534 118.049 121.8976 119.8526 121.681 118.4664 119.8524 121.6801 118.4675 119.8517 121.6814 118.4669 119.8526 121.6805 118.4669 123.901 118.0488 118.0503 123.901 118.0497 118.0494 120.0942 118.5116 121.3942 120.0939 118.5103 121.3957 120.095 118.511 121.394 120.0942 118.511 121.3948 121.9885 120.1297 117.8818 121.9883 120.1301 117.8816 121.9884 120.1289 117.8827 121.9883 120.1294 117.8824 121.9635 120.0527 117.9838 121.9643 120.0545 117.9812 121.9636 120.0533 117.9831 121.9639 120.0521 117.9839 119.5379 119.9562 120.5059 119.5376 119.9548 120.5075 119.5377 119.956 120.5063 119.5378 119.9558 120.5065 119.5321 119.9557 120.5121 119.532 119.9549 120.5131 119.5325 119.9545 120.513 119.5322 119.9564 120.5114 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003 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 9 9 2 2 9 9 2 2 5 5 1 1 10 10 1 1 6 6 7 7 9 9 4 4 9 9 4 4 7 7 3 3 10 10 3 3 8 8 1 1 15 15 1 1 11 11 2 2 16 16 2 2 12 12 3 3 17 17 3 3 13 13 4 4 18 18 4 4 14 14 5 5 19 19 5 5 12 12 6 6 11 11 7 7 21 21 7 7 14 14 8 8 13 13 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 2 2 2 2 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 14 14 14 14 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 28 28 28 28 29 29 29 29 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 6 10 6 10 11 15 11 15 3 31 3 31 12 16 12 16 4 32 4 32 8 10 8 10 13 17 13 17 1 31 1 31 14 18 14 18 2 32 2 32 12 19 12 19 23 33 23 33 11 20 11 20 24 34 24 34 14 21 14 21 25 35 25 35 13 22 13 22 26 36 26 36 6 20 6 20 27 37 27 37 28 38 28 38 8 22 8 22 29 39 29 39 30 40 30 40 27 41 27 41 28 42 28 42 29 43 29 43 30 44 30 44 23 45 23 45 24 46 24 46 25 47 25 47 26 48 26 48 19 45 19 45 20 46 20 46 21 47 21 47 22 48 22 -0.0077 179.9871 179.9845 -0.0207 0.0063 -179.9892 -179.9856 0.0189 0.0152 -180.0034 -179.9927 -0.0114 0.0039 -179.9959 -179.9907 0.0095 0.0029 -179.9909 -180.0024 0.0038 -0.0411 179.9662 179.9666 -0.0261 0.0294 -179.9672 -179.9785 0.0248 0.0087 -179.9727 -179.9835 0.0351 0.0286 -179.9607 -179.979 0.0317 0.0209 -179.9852 -179.9716 0.0223 -0.0009 179.9994 179.9947 -0.005 180.0013 -0.0031 0.0058 -179.9986 0.0015 -180.0003 180.0012 -0.0005 180.0006 -0.001 0.0009 -180.0007 -0.005 -180.0047 179.9918 -0.0079 180.0031 0.0143 0.0065 -179.9824 -0.0042 -180.0079 179.9854 -0.0183 180.0054 0.0119 0.0159 -179.9775 -0.003 179.9989 179.9967 -0.0014 0.0017 -179.9959 -179.998 0.0044 0.0006 -179.9996 -180.0012 -0.0014 -0.0074 179.9964 179.9922 -0.0039 0.0018 -179.9929 -179.9978 0.0074 0.0108 -179.9884 -179.993 0.0078 -0.0031 -180.0027 180.0012 0.0017 -0.0013 -180.0013 180.0003 0.0003 0.0014 -179.9951 179.9905 -0.006 -0.0051 -179.9981 179.9885 -0.0045 0.001 180.0008 -180.0014 -0.0016 -0.0009 179.9988 -180.0008 -0.0011 0.006 -179.9963 -179.9991 -0.0015 0.0001 -179.9986 -180.0007 0.0006 -0.0003 179.9999 179.9992 -0.0006 0.0013 -179.9985 180.0012 0.0015 -0.0076 179.9947 179.9888 -0.0088 -0.0031 179.9956 179.9898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.436675 10.900626 10.086565 4.364813 1.402682 10.908247 8.804828 6.593446 1.417597 11.546164 10.002492 5.767410 0.000000 2.153547 3.432360 2.153561 3.432378 2.721144 4.675480 2.721169 4.675490 1.089951 3.862421 4.150870 4.953509 4.150894 4.953518 2.597087 5.943658 2.597123 5.943688 5.085631 6.366586 5.085657 6.366607 3.937067 7.148759 3.937108 7.148774 5.017839 7.330833 5.017868 7.330844 0.000000 3.432374 2.153550 3.432368 2.153556 4.675483 2.721139 4.675498 2.721157 3.862424 1.089954 4.953508 4.150874 4.953508 4.150884 5.943688 2.597050 5.943700 2.597090 6.366596 5.085602 6.366595 5.085637 7.148771 3.937034 7.148784 3.937068 7.330838 5.017803 7.330840 5.017844 4.952375 0.000000 2.767086 4.200173 3.977443 5.079841 2.190184 5.000220 4.615767 6.442864 2.641707 5.115685 3.459975 4.710155 6.051794 6.843844 1.093174 6.414534 4.238940 7.610505 3.893327 5.971846 6.912101 8.263286 2.143930 7.373110 5.411623 8.891094 3.415342 7.182483 6.661449 9.181392 1.908812 6.158326 0.000000 4.200151 2.767064 5.079783 3.977388 5.000200 2.190173 6.442822 4.615704 5.115648 2.641656 4.710150 3.459984 6.843782 6.051732 6.414533 1.093175 7.610473 4.238858 5.971847 3.893318 8.263223 6.912028 7.373097 2.143938 8.891060 5.411535 7.182471 3.415337 9.181339 6.661374 6.158286 1.908760 6.922188 0.000000 3.977446 5.079828 2.767088 4.200172 4.615770 6.442865 2.190169 5.000204 2.641709 5.115682 6.051796 6.843855 3.459970 4.710134 4.238937 7.610480 1.093171 6.414538 6.912103 8.263285 3.893322 5.971829 5.411614 8.891087 2.143940 7.373094 6.661450 9.181395 3.415339 7.182455 1.908837 6.158323 3.270201 7.655745 0.000000 5.079819 3.977415 4.200156 2.767068 6.442840 4.615727 5.000211 2.190177 5.115667 2.641687 6.843821 6.051764 4.710133 3.459976 7.610488 4.238864 6.414542 1.093172 8.263262 6.912035 5.971825 3.893324 8.891076 5.411537 7.373099 2.143934 9.181372 6.661370 7.182456 3.415346 6.158309 1.908802 7.655769 3.270118 6.922189 0.000000 4.705260 4.990508 7.199451 7.389031 3.459769 4.191252 8.486269 8.809829 5.962752 6.392975 2.189261 2.760797 9.719227 9.863695 3.893194 5.120842 8.727433 9.339885 1.093002 2.621898 10.947214 11.203608 3.415919 5.045123 10.073297 10.735690 2.144982 3.957197 11.116629 11.603325 6.137943 6.868025 4.985801 6.175001 7.984773 8.776572 0.000000 4.990528 4.705280 7.389044 7.199462 4.191290 3.459769 8.809865 8.486257 6.393010 5.962747 2.760847 2.189270 9.863710 9.719231 5.120884 3.893187 9.339947 8.727390 2.621936 1.093006 11.203633 10.947204 5.045161 3.415902 10.735757 10.073244 3.957227 2.144966 11.603367 11.116601 6.868063 6.137931 6.175042 4.985795 8.776646 7.984718 1.917415 0.000000 7.199466 7.389024 4.705276 4.990504 8.486269 8.809829 3.459771 4.191243 5.962762 6.392983 9.719235 9.863705 2.189270 2.760794 8.727429 9.339858 3.893195 5.120828 10.947221 11.203597 1.093005 2.621865 10.073288 10.735672 3.415916 5.045092 11.116633 11.603310 2.144979 3.957147 6.137974 6.868035 7.984775 8.776541 4.985799 6.174983 11.894814 12.048365 0.000000 7.389029 7.199440 4.990501 4.705257 8.809828 8.486246 4.191239 3.459764 6.392976 5.962748 9.863692 9.719223 2.760789 2.189258 9.339896 8.727368 5.120816 3.893197 11.203610 10.947179 2.621850 1.093005 10.735701 10.073231 5.045079 3.415924 11.603332 11.116579 3.957138 2.144982 6.868037 6.137951 8.776596 7.984700 6.174970 4.985802 12.048339 11.894803 1.917331 0.000000 4.700790 5.968888 6.395700 7.378021 3.461551 6.273941 7.072222 8.797508 5.010667 7.149345 3.952332 5.427889 8.509930 9.287614 2.168364 7.670690 6.583819 9.873400 3.433176 6.290699 9.324083 10.710941 1.095456 8.284807 7.621143 11.203526 2.187738 7.673742 8.952547 11.586517 4.369507 8.096108 2.460894 8.425417 5.540268 9.778843 4.321719 6.055013 10.406533 11.237467 0.000000 5.968869 4.700771 7.377964 6.395641 6.273934 3.461533 8.797467 7.072144 7.149316 5.010611 5.427902 3.952346 9.287545 8.509853 7.670698 2.168360 9.873376 6.583711 6.290714 3.433189 10.710872 9.323985 8.284809 1.095458 11.203498 7.621016 7.673744 2.187747 11.586463 8.952437 8.096080 4.369442 8.425424 2.460881 9.778832 5.540154 6.054988 4.321714 11.237400 10.406435 9.380233 0.000000 6.395720 7.378023 4.700812 5.968899 7.072239 8.797523 3.461548 6.273935 5.010685 7.149358 8.509947 9.287640 3.952341 5.427878 6.583830 9.873389 2.168365 7.670695 9.324098 10.710954 3.433179 6.290676 7.621146 11.203531 1.095457 8.284790 8.952561 11.586532 2.187737 7.673705 4.369546 8.096122 5.540279 9.778829 2.460909 8.425421 10.406545 11.237532 4.321717 6.054930 7.534276 12.031318 0.000000 7.378005 6.395676 5.968877 4.700779 8.797490 7.072183 6.273935 3.461544 7.149335 5.010651 9.287594 8.509900 5.427874 3.952337 9.873393 6.583742 7.670691 2.168358 10.710921 9.324012 6.290670 3.433177 11.203516 7.621045 8.284788 1.095454 11.586502 8.952456 7.673705 2.187746 8.096104 4.369497 9.778853 5.540182 8.425412 2.460895 11.237444 10.406469 6.054943 4.321727 12.031331 7.534130 9.380214 0.000000 5.427008 6.270747 7.693310 8.310046 3.952914 5.966431 8.703855 9.784150 6.293882 7.653994 3.461481 4.698764 10.088563 10.577122 3.433228 7.160916 8.537234 10.600726 2.168454 4.997134 11.113809 11.991054 2.187831 7.347136 9.732231 11.996207 1.095488 6.376864 10.970268 12.641601 6.030312 8.381616 4.320896 8.126233 7.591017 10.246377 2.462610 4.380019 12.155287 12.683457 2.529880 8.401509 9.805399 12.662115 0.000000 6.270733 5.427002 8.310017 7.693284 5.966424 3.952898 9.784141 8.703812 7.653984 6.293850 4.698772 3.461475 10.577091 10.088526 7.160916 3.433231 10.600735 8.537164 4.997128 2.168454 11.991026 11.113756 7.347127 2.187830 11.996218 9.732147 6.376847 1.095486 12.641588 10.970203 8.381605 6.030279 8.126234 4.320901 10.246396 7.590939 4.379974 2.462566 12.683434 12.155233 8.401491 2.529911 12.662142 9.805296 6.842562 0.000000 7.693322 8.310033 5.427019 6.270736 8.703862 9.784147 3.952904 5.966403 6.293892 7.653990 10.088572 10.577133 3.461475 4.698735 8.537240 10.600693 3.433229 7.160887 11.113819 11.991047 2.168443 4.997078 9.732233 11.996187 2.187834 7.347085 10.970279 12.641590 1.095488 6.376790 6.030349 8.381611 7.591027 10.246338 4.320907 8.126203 12.155291 12.683498 2.462582 4.379907 9.805401 12.662070 2.529894 8.401446 11.911634 13.737033 0.000000 8.310039 7.693293 6.270741 5.427001 9.784143 8.703823 5.966424 3.952907 7.653993 6.293872 10.577112 10.088546 4.698757 3.461484 10.600731 8.537160 7.160907 3.433223 11.991046 11.113753 4.997099 2.168457 11.996212 9.732144 7.347107 2.187826 12.641600 10.970192 6.376818 1.095487 8.381625 6.030310 10.246399 7.590932 8.126218 4.320895 12.683447 12.155247 4.379946 2.462621 12.662132 9.805263 8.401469 2.529879 13.737045 11.911546 6.842505 0.000000 0.2626586 0.1050611 0.0750441 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= 318 318 320 320 322 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 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= 19316 LenP2D= 59697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.26D-05 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= 318 318 318 320 320 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1152.13476872403 -1152.27795122163 -0.143182497598 -1152.44569548641 -0.167744264776 -1152.41709256215 0.028602924259 -1152.04307326689 0.374019295256 -1152.44743977429 -0.404366507402 -1152.48052347783 -0.033083703539 -1152.48089450472 -0.000371026887 -1152.48133429786 -0.000439793138 -1152.48135995825 -0.000025660386 -1152.48136025302 -0.000000294774 -1152.48136027419 -0.000000021166 -1152.48136027594 -0.000000001753 -1152.48136027613 -0.000000000190 -1152.48136027602 0.000000000105 -1152.48136027598 0.000000000040 -1152.48136028 16 1.147920307901e+03 -7.678248682949e+03 2.876319688792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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. -5.96477509e-06 -7.28933361e-05 -2.96341813e-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 0.032724135 -0.017697852 0.000054322 0.032520032 0.017644374 0.000013831 -0.032592308 -0.017738117 0.000084988 -0.032642966 0.017652538 -0.000025965 -0.009316235 -0.022508792 -0.000026142 -0.009272432 0.022455176 -0.000007248 0.009224414 -0.022421363 -0.000069178 0.009295795 0.022504269 -0.000001588 -0.000068190 -0.006921569 -0.000081904 0.000115210 0.007062644 -0.000008568 -0.011690152 -0.022308035 0.000007186 -0.011573853 0.022355623 -0.000016318 0.011732738 -0.022419600 0.000013211 0.011635830 0.022403497 0.000034022 0.009365100 -0.003995420 0.000047588 0.009275354 0.003978967 -0.000015377 -0.009424716 -0.003938559 0.000046467 -0.009288712 0.004044369 0.000024383 -0.008060425 0.006141821 0.000006741 -0.008233973 -0.005951358 -0.000003843 0.008063013 0.006053038 -0.000030298 0.008116836 -0.006247028 -0.000026493 0.022707627 -0.013262966 0.000005313 0.022750111 0.013238442 0.000009812 -0.022743959 -0.013337237 -0.000011156 -0.022782452 0.013292924 -0.000021505 -0.022797933 0.012470307 -0.000018694 -0.022675720 -0.012634940 0.000000152 0.022847642 0.012612803 0.000008683 0.022715125 -0.012364717 0.000020246 0.000011575 -0.005987865 -0.000006455 0.000001384 0.005920689 0.000005307 0.007724161 0.001555506 -0.000000456 0.007720567 -0.001558356 0.000003323 -0.007698815 0.001555920 0.000000342 -0.007661733 -0.001574058 0.000000760 -0.002198000 0.007400844 -0.000009408 -0.002173304 -0.007396537 0.000005317 0.002199624 0.007392796 0.000005242 0.002171990 -0.007389374 -0.000008317 0.001566998 -0.006628041 0.000003292 0.001556530 0.006630420 -0.000001358 -0.001560764 -0.006629431 -0.000009987 -0.001556482 0.006560712 0.000014745 -0.006488795 -0.002007890 -0.000000655 -0.006547432 0.002017285 -0.000008596 0.006517951 -0.002026121 0.000005312 0.006489609 0.002000261 -0.000011080 0.032724135 0.011099386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1152.50375749370 -1152.50415603180 -0.000398538094 -1152.50428687127 -0.000130839472 -1152.50413671045 0.000150160823 -1152.49441728760 0.009719422848 -1152.50110534241 -0.006688054812 -1152.49660607982 0.004499262585 -1152.50355128003 -0.006945200204 -1152.50385277832 -0.000301498296 -1152.50385299691 -0.000000218582 -1152.50385331352 -0.000000316616 -1152.50385334085 -0.000000027328 -1152.50385334316 -0.000000002306 -1152.50385334337 -0.000000000214 -1152.50385334338 -0.000000000003 -1152.50385334347 -0.000000000093 -1152.50385334 16 1.146439264661e+03 -7.635266661938e+03 2.855678823649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.17431 0.81366 0.74679 0.48258 0.92034 0.91708 0.77434 -0.11292 -0.28875 0.21592 1.17431 0.81366 0.74679 0.48258 0.92034 0.91708 0.77434 -0.11289 -0.28872 0.21592 1.17431 0.81366 0.74679 0.48259 0.92034 0.91708 0.77434 -0.11290 -0.28875 0.21592 1.17431 0.81366 0.74679 0.48258 0.92034 0.91708 0.77434 -0.11291 -0.28869 0.21592 1.17433 0.81372 0.74846 0.48476 0.91057 0.92127 0.77480 -0.01684 -0.10163 0.21979 1.17433 0.81372 0.74846 0.48476 0.91057 0.92127 0.77480 -0.01677 -0.10163 0.21979 1.17433 0.81372 0.74845 0.48477 0.91057 0.92126 0.77480 -0.01680 -0.10163 0.21979 1.17433 0.81372 0.74846 0.48476 0.91057 0.92127 0.77480 -0.01687 -0.10163 0.21979 1.17428 0.81377 0.74070 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0.13747 0.06505 0.24804 1.17435 0.81397 0.74990 0.55822 0.93327 0.92885 0.75996 0.13746 0.06504 0.24804 1.17440 0.81406 0.75238 0.54845 0.91480 0.94057 0.75293 -0.01244 0.15387 0.24518 1.17440 0.81406 0.75238 0.54846 0.91480 0.94057 0.75293 -0.01243 0.15387 0.24518 1.17440 0.81406 0.75238 0.54845 0.91480 0.94057 0.75293 -0.01244 0.15387 0.24518 1.17440 0.81406 0.75238 0.54846 0.91480 0.94057 0.75293 -0.01244 0.15387 0.24518 1.17440 0.81408 0.75284 0.54761 0.93202 0.92332 0.75284 0.11405 0.03070 0.24501 1.17440 0.81408 0.75284 0.54760 0.93202 0.92332 0.75284 0.11405 0.03071 0.24501 1.17440 0.81408 0.75284 0.54761 0.93202 0.92332 0.75284 0.11404 0.03070 0.24501 1.17440 0.81408 0.75284 0.54761 0.93201 0.92332 0.75284 0.11405 0.03070 0.24501 0.52390 0.26194 0.52390 0.26194 0.52102 0.24968 0.52103 0.24968 0.52103 0.24967 0.52103 0.24967 0.52033 0.24900 0.52033 0.24900 0.52033 0.24900 0.52033 0.24900 0.51606 0.25203 0.51606 0.25203 0.51606 0.25203 0.51606 0.25203 0.51603 0.25210 0.51603 0.25210 0.51603 0.25210 0.51603 0.25210 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 0.356633 0.356577 0.356614 0.356562 0.070768 0.070702 0.070727 0.070796 -0.764256 -0.764210 0.230162 0.230159 0.230143 0.230137 -0.366076 -0.366071 -0.366061 -0.366086 -0.369068 -0.369067 -0.369073 -0.369052 -0.284207 -0.284216 -0.284210 -0.284209 -0.286862 -0.286865 -0.286861 -0.286865 0.214166 0.214159 0.229298 0.229299 0.229303 0.229300 0.230673 0.230670 0.230667 0.230665 0.231909 0.231909 0.231909 0.231910 0.231874 0.231874 0.231873 0.231874 0.00000 -6.07118416e-06 7.27581014e-06 1.17980384e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0003 0.0003 -142.5232 -143.7876 -185.8482 0.0002 0.0004 0.0022 14.8631 13.5988 -28.4619 0.0002 0.0004 0.0022 -0.0042 -0.0001 0.0511 -0.0012 -0.0005 0.0174 -0.0013 0.0000 0.0192 0.0701 -11344.7275 -4735.6434 -209.8977 0.0283 0.0078 0.0385 0.0424 -0.0118 -0.0310 -2665.0338 -2492.3884 -1063.2328 0.0104 -0.0034 0.0128 0 -1152.5038533 5.415E-9 6.09E-4 11.0503814,10.1103394,-21.1607208,0.0001188,0.000261,0.0016226 C01 [X(C30H18)] -0.0000061 0.0000073 0.000118 @ 0.000679615 0.001247899 -0.000015747 0.000663909 -0.001246446 0.000001861 -0.000665413 0.001239024 -0.000026726 -0.000676234 -0.001248120 0.000016874 -0.001969094 0.000773806 0.000010538 -0.001964178 -0.000787799 -0.000001726 0.001960167 0.000783947 0.000019870 0.001967110 -0.000774963 -0.000002863 -0.000002973 -0.000362156 0.000023337 0.000006896 0.000364540 0.000010243 0.001139686 -0.001651302 -0.000000566 0.001152655 0.001653680 0.000000399 -0.001138325 -0.001663950 -0.000013969 -0.001144523 0.001664381 -0.000000777 -0.000298773 -0.000727805 -0.000009989 -0.000307180 0.000738909 0.000003524 0.000300537 -0.000726762 -0.000007631 0.000301415 0.000726274 -0.000005011 -0.000334234 -0.000523238 -0.000002370 -0.000347523 0.000532814 -0.000001830 0.000335024 -0.000525598 0.000008491 0.000337743 0.000519720 0.000002579 0.000889567 0.000136616 0.000002562 0.000901217 -0.000134600 -0.000001191 -0.000895546 0.000134293 -0.000000500 -0.000889871 -0.000138564 0.000010142 -0.000290563 0.000753561 -0.000000624 -0.000292065 -0.000762449 0.000000430 0.000296154 0.000757778 -0.000000941 0.000287534 -0.000748544 -0.000009384 0.000001857 -0.000076796 -0.000011140 0.000000194 0.000074190 -0.000001187 0.000091761 0.000220160 0.000002476 0.000090607 -0.000220215 -0.000001919 -0.000093004 0.000217568 0.000003877 -0.000092438 -0.000218485 -0.000004684 0.000161657 0.000099141 0.000001918 0.000164585 -0.000101406 -0.000000084 -0.000163702 0.000098201 -0.000003060 -0.000162918 -0.000096662 0.000003779 -0.000245759 0.000137426 0.000000575 -0.000248211 -0.000138595 -0.000000714 0.000246096 0.000138127 0.000002647 0.000246905 -0.000136518 -0.000002048 0.000257084 -0.000149573 -0.000000049 0.000256648 0.000150834 0.000000803 -0.000258092 -0.000151107 -0.000002140 -0.000256004 0.000148763 0.000001945 360.32099999999974 AuxInfo=1/0/N:27,28,29,30,23,24,25,26,19,20,21,22,15,16,17,18,9,10,11,12,13,14,5,6,7,8,1,2,3,4/E:(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)/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;;s3;s1;s2;s3;s4;s1s3;s2s4;s5;s6s11;s7;s8s13;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000136036 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:27,28,29,30,23,24,25,26,19,20,21,22,15,16,17,18,9,10,11,12,13,14,5,6,7,8,1,2,3,4/E:(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)/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;;s3;s1;s2;s3;s4;s1s3;s2s4;s5;s6s11;s7;s8s13;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1697.inp" -scrdir="/scratch/" chk=000136036-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136036 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| 0.001969 0.000609 0.006636 0.002623 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.166207e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2480.6447137573 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:27,28,29,30,23,24,25,26,19,20,21,22,15,16,17,18,9,10,11,12,13,14,5,6,7,8,1,2,3,4/E:(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)/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;;s3;s1;s2;s3;s4;s1s3;s2s4;s5;s6s11;s7;s8s13;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.442413 0.000000 2.496270 2.883024 0.000000 2.883048 2.496261 1.442413 0.000000 1.474109 2.526515 3.843762 4.357156 0.000000 2.526515 1.474119 4.357143 3.843757 2.918906 0.000000 3.843776 4.357152 1.474128 2.526525 5.048146 5.831271 0.000000 4.357157 3.843754 2.526511 1.474109 5.831266 5.048127 2.918905 0.000000 1.414253 2.449309 1.414249 2.449321 2.525131 3.803793 2.525139 3.803793 0.000000 2.449320 1.414241 2.449311 1.414251 3.803792 2.525120 3.803803 2.525131 2.772470 0.000000 2.521229 2.912904 5.017472 5.225269 1.439253 2.525566 6.334634 6.665917 3.824687 4.326561 0.000000 2.912900 2.521245 5.225266 5.017479 2.525562 1.439262 6.665931 6.334625 4.326568 3.824685 1.475557 0.000000 5.017479 5.225253 2.521237 2.912892 6.334627 6.665907 1.439255 2.525546 3.824688 4.326558 7.538627 7.681676 0.000000 5.225271 5.017465 2.912897 2.521231 6.665917 6.334616 2.525555 1.439254 4.326562 3.824688 7.681675 7.538628 1.475537 0.000000 2.533429 3.839681 4.384308 5.248529 1.426866 4.345386 5.284784 6.691429 2.970807 4.982664 2.462740 3.818540 6.688220 7.297145 0.000000 3.839660 2.533413 5.248484 4.384267 4.345370 1.426850 6.691402 5.284733 4.982637 2.970765 3.818538 2.462747 7.297099 6.688173 5.771472 0.000000 4.384324 5.248527 2.533449 3.839691 5.284792 6.691439 1.426863 4.345381 2.970820 4.982674 6.688230 7.297164 2.462745 3.818529 5.129218 7.721291 0.000000 5.248521 4.384290 3.839674 2.533424 6.691420 5.284753 4.345385 1.426866 4.982659 2.970798 7.297134 6.688202 3.818526 2.462747 7.721306 5.129148 5.771483 0.000000 3.815629 4.339563 6.281600 6.612962 2.463363 3.835956 7.511445 8.066473 4.988239 5.752832 1.426920 2.531201 8.788143 9.033398 2.800479 4.993896 7.681473 8.723577 0.000000 4.339545 3.815621 6.612936 6.281578 3.835949 2.463343 8.066467 7.511407 5.752823 4.988208 2.531207 1.426905 9.033375 8.788115 4.993895 2.800471 8.723591 7.681411 2.962213 0.000000 6.281607 6.612945 3.815637 4.339551 7.511439 8.066464 2.463357 3.835935 4.988241 5.752828 8.788143 9.033400 1.426920 2.531182 7.681464 8.723541 2.800478 4.993877 9.974676 10.405200 0.000000 6.612960 6.281587 4.339556 3.815626 8.066471 7.511420 3.835947 2.463357 5.752832 4.988233 9.033394 8.788137 2.531191 1.426920 8.723587 7.681407 4.993883 2.800480 10.405218 9.974637 2.962178 0.000000 3.826373 5.001121 5.786820 6.622489 2.474606 5.206609 6.650997 8.075932 4.373417 6.249722 2.856909 4.332464 8.067000 8.699693 1.402610 6.592460 6.378991 9.065561 2.436668 5.218599 9.013513 10.126177 0.000000 5.001113 3.826371 6.622458 5.786790 5.206607 2.474598 8.075918 6.650953 6.249712 4.373386 4.332475 2.856919 8.699657 8.066960 6.592471 1.402621 9.065563 6.378920 5.218605 2.436667 10.126143 9.013458 7.189375 0.000000 5.786839 6.622489 3.826394 5.001128 6.651011 8.075943 2.474604 5.206601 4.373433 6.249734 8.067015 8.699715 2.856916 4.332451 6.378998 9.065546 1.402613 6.592463 9.013527 10.126185 2.436668 5.218575 7.549739 10.425204 0.000000 6.622483 5.786803 5.001114 3.826368 8.075924 6.650967 5.206605 2.474603 6.249719 4.373408 8.699683 8.066982 4.332450 2.856915 9.065563 6.378921 6.592463 1.402611 10.126168 9.013458 5.218571 2.436668 10.425204 7.549656 7.189357 0.000000 4.331562 5.203991 6.612980 7.214609 2.857457 4.999968 7.658943 8.688717 5.220649 6.576104 2.474421 3.825301 9.029302 9.488854 2.436674 6.262909 7.565891 9.514663 1.402687 4.364853 10.086614 10.900632 1.417594 6.593478 8.804906 10.908244 0.000000 5.203982 4.331559 7.214582 6.612953 4.999971 2.857443 8.688709 7.658898 6.576099 5.220616 3.825318 2.474428 9.488824 9.029265 6.262921 2.436671 9.514675 7.565818 4.364864 1.402698 10.900606 10.086562 6.593483 1.417583 10.908256 8.804821 5.767460 0.000000 6.612988 7.214595 4.331572 5.203984 7.658942 8.688713 2.857448 4.999950 5.220652 6.576104 9.029304 9.488861 2.474424 3.825283 7.565885 9.514633 2.436668 6.262896 10.086616 10.900622 1.402688 4.364820 8.804893 10.908226 1.417587 6.593447 10.002557 11.546154 0.000000 7.214603 6.612964 5.203981 4.331556 8.688710 7.658915 4.999958 2.857451 6.576101 5.220641 9.488845 9.029288 3.825285 2.474422 9.514667 7.565822 6.262897 2.436675 10.900626 10.086565 4.364814 1.402682 10.908247 8.804827 6.593446 1.417597 11.546164 10.002491 5.767411 0.000000 2.153547 3.432359 2.153562 3.432378 2.721144 4.675480 2.721170 4.675490 1.089951 3.862421 4.150870 4.953509 4.150894 4.953519 2.597086 5.943658 2.597123 5.943688 5.085630 6.366586 5.085657 6.366608 3.937066 7.148759 3.937108 7.148775 5.017839 7.330833 5.017868 7.330844 0.000000 3.432375 2.153550 3.432368 2.153556 4.675484 2.721139 4.675497 2.721157 3.862424 1.089954 4.953509 4.150874 4.953508 4.150884 5.943688 2.597050 5.943700 2.597089 6.366596 5.085602 6.366595 5.085636 7.148772 3.937034 7.148784 3.937068 7.330839 5.017804 7.330840 5.017843 4.952375 0.000000 2.767086 4.200173 3.977444 5.079841 2.190184 5.000219 4.615768 6.442864 2.641708 5.115685 3.459975 4.710155 6.051795 6.843845 1.093174 6.414534 4.238940 7.610505 3.893326 5.971846 6.912101 8.263287 2.143929 7.373109 5.411624 8.891095 3.415341 7.182483 6.661449 9.181393 1.908812 6.158326 0.000000 4.200150 2.767064 5.079783 3.977388 5.000200 2.190172 6.442822 4.615705 5.115648 2.641657 4.710150 3.459982 6.843782 6.051732 6.414533 1.093174 7.610473 4.238858 5.971847 3.893318 8.263223 6.912028 7.373097 2.143938 8.891059 5.411535 7.182471 3.415337 9.181340 6.661373 6.158286 1.908760 6.922188 0.000000 3.977447 5.079828 2.767088 4.200172 4.615770 6.442865 2.190169 5.000204 2.641708 5.115682 6.051796 6.843855 3.459970 4.710134 4.238937 7.610481 1.093171 6.414537 6.912104 8.263285 3.893322 5.971829 5.411614 8.891088 2.143939 7.373094 6.661451 9.181396 3.415339 7.182455 1.908838 6.158323 3.270202 7.655745 0.000000 5.079819 3.977415 4.200156 2.767069 6.442841 4.615728 5.000210 2.190177 5.115667 2.641687 6.843821 6.051763 4.710133 3.459976 7.610489 4.238865 6.414541 1.093171 8.263262 6.912035 5.971825 3.893324 8.891077 5.411538 7.373099 2.143934 9.181373 6.661371 7.182456 3.415345 6.158309 1.908802 7.655770 3.270119 6.922189 0.000000 4.705259 4.990508 7.199451 7.389030 3.459768 4.191253 8.486269 8.809829 5.962752 6.392976 2.189261 2.760798 9.719227 9.863695 3.893194 5.120842 8.727433 9.339885 1.093003 2.621898 10.947214 11.203608 3.415920 5.045123 10.073297 10.735690 2.144982 3.957197 11.116629 11.603325 6.137942 6.868025 4.985801 6.175000 7.984773 8.776572 0.000000 4.990528 4.705281 7.389045 7.199462 4.191291 3.459770 8.809865 8.486257 6.393011 5.962748 2.760847 2.189271 9.863710 9.719231 5.120885 3.893188 9.339947 8.727390 2.621937 1.093006 11.203633 10.947205 5.045162 3.415901 10.735758 10.073245 3.957227 2.144967 11.603368 11.116601 6.868063 6.137932 6.175042 4.985795 8.776646 7.984719 1.917415 0.000000 7.199467 7.389023 4.705276 4.990505 8.486270 8.809829 3.459771 4.191243 5.962761 6.392983 9.719235 9.863705 2.189270 2.760795 8.727429 9.339859 3.893195 5.120828 10.947222 11.203597 1.093006 2.621866 10.073288 10.735672 3.415915 5.045093 11.116634 11.603311 2.144979 3.957148 6.137975 6.868036 7.984776 8.776542 4.985799 6.174983 11.894814 12.048366 0.000000 7.389029 7.199439 4.990500 4.705257 8.809828 8.486245 4.191238 3.459763 6.392975 5.962748 9.863691 9.719223 2.760788 2.189257 9.339895 8.727368 5.120815 3.893197 11.203610 10.947179 2.621850 1.093005 10.735700 10.073231 5.045078 3.415924 11.603332 11.116579 3.957138 2.144983 6.868037 6.137950 8.776596 7.984700 6.174969 4.985801 12.048338 11.894803 1.917331 0.000000 4.700790 5.968888 6.395700 7.378020 3.461550 6.273941 7.072222 8.797507 5.010667 7.149344 3.952332 5.427889 8.509930 9.287614 2.168363 7.670689 6.583819 9.873399 3.433175 6.290699 9.324082 10.710941 1.095455 8.284806 7.621143 11.203526 2.187738 7.673742 8.952546 11.586516 4.369506 8.096108 2.460893 8.425416 5.540268 9.778842 4.321719 6.055014 10.406533 11.237466 0.000000 5.968868 4.700771 7.377964 6.395640 6.273934 3.461533 8.797466 7.072144 7.149316 5.010611 5.427902 3.952345 9.287545 8.509853 7.670697 2.168360 9.873376 6.583710 6.290714 3.433189 10.710871 9.323985 8.284808 1.095458 11.203497 7.621016 7.673744 2.187747 11.586463 8.952436 8.096079 4.369442 8.425423 2.460881 9.778831 5.540154 6.054988 4.321714 11.237400 10.406434 9.380233 0.000000 6.395721 7.378023 4.700812 5.968899 7.072240 8.797523 3.461549 6.273935 5.010685 7.149358 8.509947 9.287640 3.952341 5.427878 6.583831 9.873389 2.168366 7.670696 9.324099 10.710955 3.433179 6.290677 7.621146 11.203531 1.095458 8.284791 8.952561 11.586533 2.187737 7.673706 4.369547 8.096122 5.540280 9.778829 2.460909 8.425422 10.406545 11.237533 4.321716 6.054929 7.534276 12.031318 0.000000 7.378006 6.395676 5.968877 4.700779 8.797491 7.072182 6.273935 3.461544 7.149335 5.010651 9.287594 8.509899 5.427874 3.952337 9.873393 6.583741 7.670691 2.168358 10.710921 9.324012 6.290671 3.433177 11.203516 7.621045 8.284788 1.095455 11.586503 8.952456 7.673705 2.187745 8.096104 4.369497 9.778853 5.540182 8.425413 2.460895 11.237444 10.406469 6.054944 4.321728 12.031330 7.534129 9.380214 0.000000 5.427007 6.270747 7.693310 8.310045 3.952913 5.966430 8.703855 9.784150 6.293882 7.653993 3.461481 4.698765 10.088563 10.577122 3.433227 7.160916 8.537234 10.600725 2.168454 4.997134 11.113808 11.991054 2.187831 7.347136 9.732231 11.996207 1.095487 6.376864 10.970267 12.641600 6.030311 8.381616 4.320895 8.126232 7.591017 10.246377 2.462610 4.380019 12.155287 12.683457 2.529880 8.401509 9.805399 12.662115 0.000000 6.270733 5.427002 8.310017 7.693283 5.966424 3.952897 9.784140 8.703812 7.653985 6.293850 4.698771 3.461475 10.577091 10.088526 7.160916 3.433231 10.600735 8.537163 4.997128 2.168454 11.991026 11.113756 7.347127 2.187830 11.996217 9.732148 6.376847 1.095486 12.641588 10.970202 8.381605 6.030279 8.126233 4.320901 10.246396 7.590940 4.379974 2.462565 12.683434 12.155232 8.401490 2.529911 12.662142 9.805295 6.842562 0.000000 7.693323 8.310032 5.427018 6.270736 8.703863 9.784147 3.952905 5.966402 6.293891 7.653990 10.088572 10.577133 3.461475 4.698735 8.537240 10.600692 3.433230 7.160887 11.113820 11.991047 2.168443 4.997078 9.732233 11.996187 2.187835 7.347085 10.970279 12.641590 1.095488 6.376790 6.030350 8.381611 7.591028 10.246338 4.320907 8.126203 12.155291 12.683499 2.462582 4.379906 9.805401 12.662070 2.529894 8.401446 11.911634 13.737032 0.000000 8.310039 7.693292 6.270740 5.427001 9.784143 8.703822 5.966423 3.952906 7.653992 6.293871 10.577111 10.088545 4.698756 3.461484 10.600731 8.537159 7.160906 3.433223 11.991046 11.113753 4.997099 2.168456 11.996211 9.732143 7.347106 2.187825 12.641600 10.970192 6.376817 1.095487 8.381625 6.030310 10.246399 7.590932 8.126217 4.320894 12.683446 12.155247 4.379945 2.462621 12.662131 9.805262 8.401469 2.529879 13.737044 11.911545 6.842505 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:27,28,29,30,23,24,25,26,19,20,21,22,15,16,17,18,9,10,11,12,13,14,5,6,7,8,1,2,3,4/E:(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)/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;;s3;s1;s2;s3;s4;s1s3;s2s4;s5;s6s11;s7;s8s13;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20s24;s21s25;s22s26;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2626586 0.1050611 0.0750441 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= 19316 LenP2D= 59697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.26D-05 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= 318 318 318 320 320 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1152.18533394708 -1152.31606852776 -0.130734580681 -1152.45702364145 -0.140955113692 -1152.07810175103 0.378921890417 -1152.45785866706 -0.379756916022 -1152.50410178991 -0.046243122850 -1152.50409123575 0.000010554154 -1152.50410554478 -0.000014309031 -1152.50408245347 0.000023091312 -1152.50409104309 -0.000008589614 -1152.50408644396 0.000004599131 -1152.50409080045 -0.000004356494 -1152.50410295188 -0.000012151433 -1152.50412246630 -0.000019514417 -1152.50410307490 0.000019391402 -1152.50410494338 -0.000001868483 -1152.50411649007 -0.000011546692 -1152.50411861626 -0.000002126192 -1152.50411698347 0.000001632798 -1152.50411046914 0.000006514326 -1152.50375088779 0.000359581345 -1152.50385331564 -0.000102427844 -1152.50385320124 0.000000114396 -1152.50385333584 -0.000000134602 -1152.50385334078 -0.000000004938 -1152.50385334182 -0.000000001034 -1152.50385334186 -0.000000000043 -1152.50385334194 -0.000000000082 -1152.50385334189 0.000000000050 -1152.50385334 29 1.146439266986e+03 -7.635266646381e+03 2.855678812296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 939524096 MDV= 939292051 LenX= 939292051 LenY= 939178714 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= 939523276 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= 700000000 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= 1.78D+03 2.58D+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= 2.40D+02 3.19D+00. 144 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 2.00D+00 1.56D-01. 144 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 8.20D-04 2.77D-03. 118 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 1.83D-07 3.32D-05. 25 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 2.36D-11 3.88D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 3.15D-14 4.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 722 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 575.278 0.001 452.787 -0.001 -0.004 116.864 1102.062 0.0041002 .347 -0.003 -0.002 183.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10862.400S 2017-07-10T23:21:35.000+02:00 -9.92260 -9.92259 -9.92257 -9.92257 -9.92237 -9.92237 -9.92224 -9.92224 -9.92189 -9.92187 -9.92165 -9.92164 -9.90997 -9.90997 -9.90996 -9.90995 -9.90962 -9.90962 -9.90962 -9.90962 -9.90845 -9.90845 -9.90844 -9.90844 -9.90796 -9.90796 -9.90795 -9.90795 -9.90624 -9.90623 -0.81570 -0.80383 -0.77592 -0.77433 -0.77430 -0.73299 -0.71240 -0.71228 -0.70685 -0.69029 -0.68227 -0.66138 -0.65857 -0.64848 -0.64672 -0.59497 -0.57681 -0.57437 -0.57385 -0.55092 -0.54041 -0.52956 -0.52639 -0.52004 -0.49736 -0.48810 -0.47477 -0.45499 -0.44819 -0.43986 -0.43416 -0.42487 -0.42284 -0.42107 -0.40491 -0.39229 -0.38654 -0.38350 -0.38077 -0.38007 -0.37942 -0.37689 -0.37589 -0.37422 -0.36503 -0.35976 -0.35042 -0.33096 -0.32836 -0.32590 -0.32427 -0.32338 -0.32317 -0.32302 -0.31819 -0.29820 -0.29439 -0.28310 -0.28017 -0.27935 -0.26323 -0.26033 -0.25804 -0.24111 -0.22436 -0.21335 -0.20702 -0.19305 -0.19055 -0.08284 -0.07714 -0.06688 -0.06666 -0.04471 -0.03068 -0.00789 -0.00366 -0.00334 0.02535 0.07045 0.07652 0.08667 0.08704 0.09064 0.09097 0.09241 0.10174 0.11545 0.11721 0.12482 0.12682 0.13099 0.13253 0.13333 0.15123 0.15348 0.15646 0.15906 0.16606 0.18441 0.18697 0.19089 0.19812 0.19816 0.19899 0.20141 0.20845 0.21317 0.21466 0.21616 0.21862 0.22554 0.22879 0.23125 0.24949 0.24980 0.25308 0.25650 0.26158 0.26206 0.26584 0.26834 0.27152 0.27206 0.27289 0.27771 0.28152 0.28413 0.29178 0.29447 0.30047 0.30662 0.30811 0.31103 0.31506 0.32076 0.32103 0.32548 0.32918 0.33488 0.34455 0.34655 0.34833 0.35118 0.35489 0.36021 0.36515 0.36603 0.36636 0.36671 0.36735 0.36754 0.37364 0.37414 0.37610 0.37651 0.37929 0.38259 0.38386 0.38564 0.39690 0.40592 0.40661 0.40864 0.41114 0.41487 0.41557 0.42415 0.42667 0.42697 0.42939 0.43981 0.44836 0.45183 0.46730 0.46752 0.46867 0.47555 0.48224 0.48603 0.48706 0.51298 0.51378 0.51538 0.51754 0.52421 0.52770 0.53411 0.53439 0.54836 0.55470 0.57134 0.57322 0.57560 0.58055 0.59426 0.60328 0.60641 0.61153 0.61214 0.61454 0.61611 0.63220 0.63684 0.64432 0.65426 0.66107 0.66226 0.66791 0.67773 0.68384 0.69127 0.69619 0.70085 0.72054 0.72519 0.75569 0.78817 0.82414 0.82758 0.83451 0.85903 0.88408 0.88419 0.90517 0.92043 0.94501 0.94732 0.95316 0.95463 0.96969 0.97343 0.97700 0.98120 0.98969 1.00004 1.00042 1.00415 1.00801 1.01424 1.02752 1.04681 1.05721 1.08094 1.09288 1.10439 1.12388 1.13898 1.14253 1.14366 1.15374 1.18226 1.19421 1.19799 1.22265 1.23777 1.25212 1.25251 1.26032 1.27340 1.27873 1.28301 1.30897 1.31155 1.33245 1.33471 1.34606 1.36863 1.41247 1.41520 1.42022 1.46240 1.48904 1.51865 1.56302 1.64537 22.22836 22.40576 22.45677 22.46937 22.48416 22.51657 22.56679 22.56788 22.59519 22.59579 22.60937 22.62380 22.63910 22.65625 22.66807 22.67107 22.67863 22.70185 22.72794 22.73195 22.75783 22.76004 22.76431 22.76807 22.79672 22.79951 22.80782 22.81238 22.82584 22.84915 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 0.356630 0.356577 0.356614 0.356563 0.070768 0.070704 0.070727 0.070796 -0.764256 -0.764207 0.230161 0.230159 0.230144 0.230136 -0.366076 -0.366071 -0.366061 -0.366087 -0.369067 -0.369067 -0.369072 -0.369053 -0.284207 -0.284215 -0.284209 -0.284209 -0.286862 -0.286865 -0.286862 -0.286864 0.214166 0.214159 0.229298 0.229300 0.229303 0.229300 0.230673 0.230670 0.230667 0.230665 0.231910 0.231909 0.231909 0.231910 0.231874 0.231874 0.231873 0.231874 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 0.356630 0.356577 0.356614 0.356563 0.070768 0.070704 0.070727 0.070796 -0.550090 -0.550049 0.230161 0.230159 0.230144 0.230136 -0.136777 -0.136772 -0.136759 -0.136786 -0.138394 -0.138398 -0.138405 -0.138388 -0.052297 -0.052306 -0.052300 -0.052299 -0.054988 -0.054991 -0.054989 -0.054991 0.00000 6.66880451e-06 -7.28014801e-06 1.17884935e-04 5.75277973e+02 1.17283940e-03 4.52787009e+02 -1.11941198e-03 -4.25455218e-03 1.16863884e+02 -4.1639 -0.0011 -0.0004 0.0007 1.0595 6.6640 16.0943 41.9458 61.9277 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 16.0943 41.9458 61.9215 78.4859 83.1510 98.1619 102.8111 140.1216 176.8894 193.1130 223.1376 225.4510 263.3138 269.4300 293.1199 306.8986 367.8757 402.0478 403.9649 416.1850 426.6721 427.8206 433.5459 434.1475 437.2333 484.0490 519.3643 522.2302 541.4159 567.8698 569.1572 571.1688 596.5887 614.9426 616.7148 625.1578 647.4507 681.8644 685.9735 686.2690 713.2253 730.0952 732.9329 733.6281 759.8787 768.8421 772.4254 779.3315 792.0799 797.3121 806.3887 830.1460 854.0694 868.1015 871.7427 899.4986 908.0521 950.5097 952.4216 956.6794 958.4010 984.7710 987.3834 989.4298 990.5058 990.9737 991.8116 992.3049 995.8380 1015.0919 1046.8172 1050.1962 1057.4673 1057.6350 1059.9512 1069.1269 1111.7154 1112.3146 1135.2521 1135.3709 1179.6540 1182.0098 1188.4460 1192.9004 1208.8676 1237.1523 1243.3084 1257.0683 1272.5804 1288.4011 1294.0045 1310.1940 1320.4265 1324.2982 1338.8625 1358.4675 1378.6509 1382.8572 1384.1907 1388.4549 1419.8635 1433.9030 1438.9837 1441.7249 1443.1070 1455.7126 1477.4636 1484.1431 1500.6814 1503.8261 1529.9296 1568.5245 1569.4689 1580.2958 1584.2727 1611.0895 1612.3572 1613.4744 1618.3726 1628.4627 3127.7228 3127.8926 3128.9462 3129.0248 3142.4782 3142.9829 3145.3639 3146.0438 3155.0968 3156.6950 3160.8471 3162.4540 3167.0451 3168.2400 3173.9194 3174.1901 3184.7544 3188.7583 5.4817 4.5435 3.8197 3.8294 4.6355 5.4825 3.4543 5.5767 3.6154 5.9982 6.3078 4.4339 4.7636 4.1953 3.5120 5.5140 4.6980 6.6963 6.7177 2.8160 5.8839 3.0590 3.4286 3.1261 7.8514 2.9721 8.0398 5.0172 3.1386 3.0583 3.9761 3.0090 7.1007 6.5698 6.8976 7.1736 5.3093 6.6251 2.9600 5.6663 6.0671 2.5575 2.0890 1.7918 6.3327 1.4444 1.7951 1.6791 5.6196 1.9536 1.3789 1.4349 6.8636 1.4264 1.4639 1.7192 1.6780 1.4376 1.4261 1.3895 1.3776 1.3732 1.3463 8.0496 7.3569 1.3361 1.3323 7.2658 7.7752 7.0964 3.5233 1.9457 1.8322 7.2530 2.1554 2.2867 2.3784 2.4172 1.5694 2.0256 1.0586 1.1009 1.1083 1.0932 1.9490 2.8052 1.5375 1.5698 2.4599 1.6886 2.6909 1.7595 1.3272 1.8612 2.6010 5.7053 3.3092 6.2803 10.3940 10.7076 5.3449 2.8678 2.3623 2.4921 2.5023 3.8223 2.6100 2.4356 3.1177 2.8666 3.8431 4.3902 6.7680 7.0365 7.5567 5.2015 5.5944 5.4258 6.3622 7.0415 1.0849 1.0848 1.0852 1.0852 1.0895 1.0893 1.0902 1.0901 1.0944 1.0939 1.0949 1.0937 1.1000 1.0998 1.0950 1.0955 1.0862 1.0867 0.0008 0.0047 0.0086 0.0139 0.0189 0.0311 0.0215 0.0645 0.0667 0.1318 0.1850 0.1328 0.1946 0.1794 0.1778 0.3060 0.3746 0.6377 0.6459 0.2874 0.6311 0.3299 0.3797 0.3472 0.8844 0.4103 1.2777 0.8062 0.5421 0.5811 0.7589 0.5784 1.4890 1.4638 1.5457 1.6518 1.3113 1.8149 0.8206 1.5723 1.8184 0.8032 0.6612 0.5682 2.1544 0.5031 0.6310 0.6009 2.0773 0.7317 0.5283 0.5826 2.9498 0.6333 0.6555 0.8196 0.8152 0.7652 0.7622 0.7493 0.7455 0.7846 0.7733 4.6430 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