Gaussian 09 GINC-KIMIK2065 CBGUSER 000178259 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.24369999999976 0 1 AuxInfo=1/0/N:17,18,19,13,27,22,23,24,25,14,9,8,10,15,12,16,21,26,7,11,20,5,6,3,1,4,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,21.3,24.1/rA:59OOO1OCCCCCCCCCCC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s7s8;s6;s2s5;s7;s5;s10;s11;s14s15;s12;s12;s16;s2s3;s20;s21;s21;s22;s23;s4s24s25;s4;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s1;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25004.inp" -scrdir="/scratch/" chk=000178259.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 000178259 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 25 27 27 27 6 42 11 20 20 26 27 6 8 11 13 7 10 9 12 28 9 29 30 31 32 14 33 34 15 35 17 18 36 37 38 39 16 40 41 16 43 19 44 45 46 47 48 49 50 51 52 21 22 23 24 53 25 54 26 55 26 56 57 58 59 1.4368 0.9712 1.4264 1.3597 1.2212 1.3611 1.4267 1.5719 1.5678 1.5629 1.5506 1.5497 1.5371 1.5232 1.5248 1.0986 1.5224 1.0957 1.097 1.0944 1.0968 1.5294 1.0864 1.0957 1.5051 1.1011 1.5277 1.5279 1.0974 1.0964 1.0932 1.0963 1.5097 1.0965 1.0992 1.3453 1.0899 1.5079 1.0977 1.0936 1.0922 1.0954 1.0942 1.0958 1.095 1.095 1.0951 1.4848 1.3798 1.3799 1.395 1.086 1.3949 1.0857 1.3947 1.0847 1.3948 1.0867 1.0949 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 6 11 26 6 6 6 8 8 11 1 1 1 5 5 7 6 6 6 9 9 12 5 5 5 9 9 29 7 7 7 8 8 31 6 6 6 14 14 33 2 2 2 5 5 15 7 7 7 17 17 18 5 5 5 37 37 38 10 10 10 16 16 40 11 11 16 14 14 15 12 12 12 44 44 45 12 12 12 47 47 48 16 16 16 50 50 51 2 2 3 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 4 4 24 4 4 4 57 57 58 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 27 27 27 42 20 27 8 11 13 11 13 13 5 7 10 7 10 10 9 12 28 12 28 28 9 29 30 29 30 30 8 31 32 31 32 32 14 33 34 33 34 34 5 15 35 15 35 35 17 18 36 18 36 36 37 38 39 38 39 39 16 40 41 40 41 41 16 43 43 15 19 19 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 3 21 21 22 23 23 24 53 53 25 54 54 26 55 55 26 56 56 24 25 25 57 58 59 58 59 59 108.8816 115.8783 117.0695 103.949 114.3226 112.8369 109.4133 106.9535 108.9759 108.5936 108.446 107.832 103.9251 116.5942 111.1806 102.6207 116.2593 109.2177 111.4976 108.0518 108.8218 107.1851 113.1963 110.821 110.4608 108.8472 106.2932 103.9465 113.0773 111.4562 110.3893 109.9302 108.0076 114.9192 110.8892 111.8555 101.3905 109.8269 107.2409 112.9681 106.9036 107.2808 117.135 105.5574 106.4092 110.6649 110.6632 110.5589 110.5004 107.9344 106.3995 110.8301 112.4788 111.5774 107.6993 106.7809 107.1983 116.6112 110.7432 106.324 109.3412 107.2471 105.9443 129.088 114.2884 116.3726 126.1371 114.0952 119.7614 109.962 113.2735 111.5525 105.7749 103.7555 111.9111 111.3535 111.9042 110.7788 108.3621 107.7349 106.4899 110.0972 110.329 112.6144 108.568 107.527 107.5683 126.1499 110.5893 123.2608 118.9027 118.9047 122.1925 118.9022 121.7047 119.3928 118.9018 122.5544 118.536 119.9997 116.1583 123.842 119.9986 119.6693 120.3318 119.9977 119.9971 120.0052 107.1663 111.5575 111.5603 106.9613 106.9652 112.2745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 42 42 42 20 20 20 11 11 27 27 26 26 26 8 8 8 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 8 8 8 11 11 11 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 7 7 7 6 6 6 12 12 12 28 28 28 6 6 6 9 9 9 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 33 33 33 34 34 34 2 2 5 5 35 35 7 7 7 18 18 18 36 36 36 7 7 7 17 17 17 36 36 36 10 10 40 40 41 41 11 11 43 43 14 14 14 15 15 15 2 2 3 3 20 20 23 23 20 20 22 22 21 21 53 53 21 21 54 54 22 22 55 55 23 23 56 56 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 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 6 6 6 11 11 11 20 20 26 26 27 27 27 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 7 10 5 15 35 3 21 24 25 57 58 59 1 7 10 1 7 10 1 7 10 9 29 30 9 29 30 9 29 30 2 15 35 2 15 35 2 15 35 37 38 39 37 38 39 37 38 39 9 12 28 9 12 28 9 12 28 14 33 34 14 33 34 14 33 34 8 31 32 8 31 32 8 31 32 17 18 36 17 18 36 17 18 36 7 31 32 7 31 32 7 31 32 16 40 41 16 40 41 16 40 41 16 43 16 43 16 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 15 19 15 19 15 19 14 19 14 19 50 51 52 50 51 52 22 23 22 23 24 53 24 53 25 54 25 54 26 55 26 55 26 56 26 56 4 25 4 25 4 24 4 24 173.4914 -74.1831 46.3075 -169.7248 59.9952 -53.8176 0.0119 -179.9456 0.0006 -179.9658 179.9812 63.2162 -63.2477 92.4228 -22.877 -145.5893 -148.361 96.3392 -26.3731 -23.0835 -138.3833 98.9044 -2.6868 -124.7336 115.9578 -125.2009 112.7523 -6.5563 116.9031 -5.1437 -124.4523 -53.6042 71.2898 -170.5338 62.4853 -172.6206 -54.4442 179.1086 -55.9974 62.1791 -178.1882 -57.5604 62.9535 68.1198 -171.2524 -50.7385 -50.0621 70.5657 -168.9205 -75.1654 46.7869 170.3569 40.2386 162.191 -74.239 166.4462 -71.6014 51.9685 68.9811 -45.2489 -164.9111 -53.4049 -167.6349 72.7029 -172.2612 73.5088 -46.1534 -42.0143 -161.7508 76.3441 -167.1473 73.1161 -48.7889 73.3104 -46.4262 -168.3312 61.4384 -175.7232 -58.0961 178.5784 -58.5832 59.0439 -62.3365 60.5019 178.129 27.7462 149.2918 -91.6572 151.4873 -86.9671 32.0839 -92.1682 29.3774 148.4284 76.6422 -49.2214 -163.8669 -163.7103 70.4261 -44.2194 -50.5045 -176.3681 68.9864 92.9579 -93.0781 -34.9231 139.0409 -152.6396 21.3244 154.5682 36.4635 -90.8837 31.6353 -86.4694 146.1833 -84.3301 157.5652 30.218 -56.1033 65.347 -175.9819 66.8307 -171.719 -53.0479 -176.2505 -54.8002 63.8709 -22.5756 156.5099 103.9865 -76.928 -141.5691 37.5164 -5.5946 175.3671 -179.4533 1.5083 58.3286 -61.4835 178.3157 -122.5222 117.6657 -2.5351 149.9417 -30.055 -30.0172 149.9861 -179.992 -0.2243 0.0046 179.7723 179.9927 -1.0369 -0.0038 178.9665 -0.0021 179.9451 -179.7753 0.1719 0.0006 179.7954 -179.0116 0.7833 -179.9675 -0.001 0.0896 -179.9439 179.9682 0.0018 0.1748 -179.7916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 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 59 59 59 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= 25651 NPrTT= 128934 LenC2= 21999 LenP2D= 67106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.68D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00248 0.00301 0.00355 0.00426 0.00491 0.00605 0.00661 0.00777 0.01033 0.01148 0.01171 0.01319 0.01337 0.01516 0.01783 0.01905 0.02064 0.02153 0.02154 0.02159 0.02168 0.02194 0.02203 0.02242 0.02262 0.02327 0.02353 0.02530 0.03037 0.03395 0.03773 0.03845 0.04135 0.04257 0.04509 0.04637 0.04723 0.04881 0.05082 0.05203 0.05269 0.05342 0.05359 0.05402 0.05443 0.05605 0.05618 0.05621 0.05888 0.05934 0.06179 0.06272 0.06387 0.06994 0.07056 0.07136 0.07239 0.07381 0.08077 0.08176 0.08648 0.08894 0.09334 0.09857 0.09999 0.10068 0.10686 0.10721 0.12182 0.13632 0.14118 0.15080 0.15639 0.15835 0.15969 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16007 0.16018 0.16028 0.16038 0.16079 0.16176 0.17422 0.17706 0.18055 0.19017 0.19275 0.21944 0.22041 0.22466 0.22878 0.23708 0.24057 0.24383 0.24978 0.24986 0.25171 0.25504 0.25850 0.25957 0.27540 0.27685 0.28015 0.28375 0.28945 0.29066 0.29425 0.29481 0.29898 0.30378 0.30910 0.31681 0.31741 0.33254 0.33485 0.33766 0.33781 0.33929 0.33960 0.34027 0.34049 0.34058 0.34091 0.34138 0.34154 0.34173 0.34197 0.34210 0.34225 0.34231 0.34237 0.34248 0.34260 0.34293 0.34340 0.34392 0.34427 0.34548 0.34651 0.34860 0.35204 0.35225 0.35278 0.35448 0.36940 0.38522 0.39860 0.40601 0.41464 0.42552 0.44030 0.46569 0.46781 0.48172 0.48902 0.52833 0.53036 0.53870 0.54391 0.93934 RFO step: Lambda=-1.61683957D-07. 1 2 3 0.00195761 0.00000298 0.00000000 0.00000160 0.00000034 0.00000034 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 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 2.82432 1.87346 2.89434 2.64074 2.38088 2.64195 2.77210 3.01636 2.96922 2.94367 2.93621 2.98238 2.92490 2.93291 2.95243 2.10069 2.90962 2.08793 2.08809 2.08505 2.09332 2.92291 2.08742 2.08679 2.85840 2.09181 2.93213 2.93461 2.10067 2.09213 2.08103 2.08073 2.87355 2.10034 2.09573 2.57549 2.07529 2.86982 2.09017 2.09116 2.08926 2.09305 2.08429 2.08999 2.09445 2.09451 2.08477 2.81296 2.67769 2.68858 2.66098 2.06945 2.65082 2.06628 2.68294 2.06685 2.68408 2.06740 2.07774 2.09177 2.09174 1.87025 2.02338 2.05690 1.83507 2.00778 1.96000 1.88568 1.91122 1.86199 1.84713 1.89373 1.88961 1.83618 1.98894 2.00051 1.78980 2.06670 1.86298 1.94645 1.89740 1.89270 1.85748 1.93805 1.92126 1.96348 1.90749 1.87632 1.82720 1.97055 1.89586 1.95218 1.93253 1.88513 2.00335 1.89019 1.90861 1.87921 1.91367 1.86344 1.88373 1.90904 1.82614 2.09552 1.86167 1.86920 2.01941 1.91809 1.87246 1.89146 1.88806 1.86859 1.91271 1.96205 1.91998 1.88979 1.89691 1.88097 2.03015 1.89552 1.89734 1.91193 1.87873 1.84090 2.23689 1.98444 2.06183 2.17426 2.00673 2.10219 1.91814 1.94181 1.97785 1.87939 1.86376 1.87865 1.93208 1.95683 1.92908 1.88353 1.88070 1.87892 1.93449 1.93564 1.95550 1.85855 1.88760 1.88851 2.14871 1.95921 2.17526 2.06278 2.14214 2.07826 2.11266 2.06444 2.10608 2.10296 2.08104 2.09918 2.08111 2.08707 2.11501 2.09250 2.12259 2.06810 2.17334 2.01096 2.09889 1.83329 1.94126 1.94102 1.91588 1.91599 1.91490 -3.10697 -1.14379 1.03727 -2.55729 1.41821 -0.57935 0.02574 -3.11870 -0.00239 3.13876 3.14072 1.06912 -1.07087 1.76298 -0.24005 -2.44588 -2.44817 1.83198 -0.37384 -0.31398 -2.31702 1.76034 -0.19485 -2.33711 1.87033 -2.34709 1.79383 -0.28192 1.91449 -0.22777 -2.30353 -0.98214 1.22007 -2.93622 1.06142 -3.01956 -0.89266 3.11495 -0.96603 1.16087 -3.12761 -1.02521 1.07100 1.12386 -3.05694 -0.96072 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0.00006 0.00001 0.00008 -0.00001 -0.00010 -0.00002 0.00001 0.00005 -0.00005 -0.00001 -0.00012 -0.00006 0.00001 0.00002 0.00001 0.00014 0.00005 0.00004 0.00000 0.00002 0.00004 0.00012 0.00003 0.00000 0.00003 0.00003 0.00004 0.00004 -0.00003 0.00002 -0.00005 0.00001 0.00007 0.00001 0.00002 0.00001 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00004 -0.00005 -0.00003 -0.00017 0.00006 -0.00015 0.00001 0.00013 -0.00014 -0.00007 0.00007 0.00000 -0.00002 0.00008 0.00009 0.00006 0.00005 -0.00023 0.00017 -0.00026 0.00010 0.00000 0.00017 -0.00014 0.00002 -0.00001 -0.00002 0.00007 -0.00003 -0.00003 0.00005 -0.00012 0.00021 -0.00014 0.00018 -0.00015 0.00010 0.00016 -0.00017 0.00018 -0.00010 -0.00017 -0.00022 0.00018 0.00005 -0.00010 0.00010 0.00000 -0.00023 0.00035 0.00009 -0.00018 0.00001 -0.00003 0.00010 -0.00020 0.00009 0.00013 -0.00003 -0.00008 0.00017 0.00022 0.00004 -0.00030 -0.00015 0.00000 -0.00004 0.00007 -0.00003 0.00014 -0.00013 -0.00001 0.00017 -0.00014 0.00020 -0.00008 -0.00024 0.00006 0.00016 0.00006 -0.00018 0.00004 -0.00009 0.00000 -0.00007 0.00007 -0.00006 0.00008 -0.00004 0.00002 0.00005 -0.00026 0.00021 0.00005 -0.00012 0.00007 -0.00006 -0.00003 0.00008 -0.00005 0.00002 0.00003 0.00001 -0.00011 0.00009 -0.00001 0.00008 -0.00007 -0.00008 0.00004 0.00004 -0.00009 -0.00010 -0.00010 0.00006 -0.00003 0.00025 -0.00108 -0.00099 -0.00117 -0.00290 -0.00274 -0.00285 0.00037 0.00007 0.00039 0.00035 -0.00027 -0.00023 -0.00041 0.00034 0.00024 0.00047 0.00033 0.00023 0.00046 0.00032 0.00022 0.00044 0.00000 -0.00008 -0.00003 -0.00011 -0.00020 -0.00015 -0.00011 -0.00020 -0.00015 -0.00005 -0.00007 -0.00005 0.00000 -0.00003 -0.00001 0.00005 0.00002 0.00004 0.00036 0.00045 0.00028 0.00038 0.00047 0.00030 0.00043 0.00052 0.00035 -0.00037 -0.00039 -0.00067 -0.00034 -0.00036 -0.00064 -0.00039 -0.00041 -0.00069 -0.00022 -0.00063 -0.00042 -0.00028 -0.00069 -0.00048 -0.00021 -0.00062 -0.00041 0.00036 0.00058 0.00069 0.00056 0.00078 0.00089 0.00062 0.00083 0.00095 0.00016 0.00003 0.00023 0.00021 0.00008 0.00028 0.00033 0.00020 0.00040 -0.00024 -0.00044 -0.00060 -0.00020 -0.00040 -0.00056 -0.00022 -0.00041 -0.00057 -0.00072 -0.00063 -0.00076 -0.00032 -0.00024 -0.00037 -0.00048 -0.00040 -0.00053 -0.00044 -0.00090 -0.00022 -0.00068 -0.00029 -0.00075 -0.00050 -0.00042 -0.00055 -0.00065 -0.00057 -0.00070 -0.00053 -0.00046 -0.00059 -0.00287 -0.00266 -0.00275 -0.00305 -0.00284 -0.00293 -0.00314 -0.00293 -0.00302 0.00097 0.00135 0.00116 0.00154 0.00092 0.00130 -0.00038 -0.00078 0.00009 -0.00031 0.00045 0.00035 0.00031 0.00082 0.00071 0.00067 -0.00038 -0.00018 -0.00069 -0.00049 0.00016 0.00008 -0.00004 -0.00011 -0.00019 -0.00033 0.00001 -0.00013 -0.00004 0.00000 0.00004 0.00008 0.00008 0.00022 0.00022 0.00036 0.00008 0.00013 0.00005 0.00009 -0.00011 -0.00015 -0.00024 -0.00028 2.82463 1.87344 2.89443 2.64099 2.38084 2.64193 2.77232 3.01632 2.96921 2.94364 2.93627 2.98227 2.92499 2.93273 2.95251 2.10075 2.90973 2.08798 2.08810 2.08512 2.09331 2.92280 2.08740 2.08681 2.85845 2.09176 2.93212 2.93449 2.10062 2.09214 2.08105 2.08075 2.87368 2.10039 2.09577 2.57549 2.07532 2.86986 2.09029 2.09118 2.08926 2.09308 2.08432 2.09003 2.09449 2.09449 2.08479 2.81291 2.67770 2.68865 2.66099 2.06947 2.65083 2.06631 2.68293 2.06687 2.68409 2.06741 2.07778 2.09172 2.09171 1.87008 2.02344 2.05676 1.83508 2.00790 1.95986 1.88560 1.91129 1.86199 1.84710 1.89380 1.88970 1.83624 1.98899 2.00027 1.78997 2.06644 1.86308 1.94645 1.89757 1.89256 1.85749 1.93804 1.92125 1.96354 1.90746 1.87629 1.82725 1.97043 1.89607 1.95203 1.93270 1.88498 2.00345 1.89035 1.90844 1.87939 1.91356 1.86327 1.88350 1.90923 1.82619 2.09543 1.86177 1.86920 2.01918 1.91844 1.87255 1.89128 1.88808 1.86857 1.91281 1.96185 1.92007 1.88992 1.89688 1.88089 2.03032 1.89574 1.89737 1.91164 1.87858 1.84089 2.23686 1.98451 2.06180 2.17440 2.00660 2.10217 1.91831 1.94167 1.97805 1.87931 1.86352 1.87872 1.93224 1.95689 1.92889 1.88357 1.88061 1.87893 1.93442 1.93571 1.95544 1.85864 1.88756 1.88854 2.14876 1.95895 2.17547 2.06283 2.14202 2.07833 2.11260 2.06442 2.10617 2.10290 2.08107 2.09921 2.08112 2.08696 2.11510 2.09249 2.12267 2.06803 2.17326 2.01100 2.09893 1.83320 1.94116 1.94093 1.91594 1.91596 1.91514 -3.10804 -1.14478 1.03610 -2.56019 1.41546 -0.58220 0.02611 -3.11863 -0.00200 3.13911 3.14045 1.06889 -1.07128 1.76333 -0.23981 -2.44541 -2.44783 1.83222 -0.37338 -0.31367 -2.31680 1.76079 -0.19484 -2.33719 1.87029 -2.34721 1.79363 -0.28207 1.91437 -0.22797 -2.30367 -0.98219 1.21999 -2.93627 1.06142 -3.01959 -0.89267 3.11499 -0.96601 1.16091 -3.12725 -1.02476 1.07129 1.12423 -3.05647 -0.96042 -0.91234 1.19015 -2.99699 -1.39238 0.75807 2.89707 0.57810 2.72855 -1.41564 2.77673 -1.35601 0.78299 1.03674 -1.06367 -3.08788 -1.01330 -3.11371 1.14527 -3.13011 1.05266 -0.97154 -0.70710 -2.83450 1.35835 -2.93602 1.21976 -0.87058 1.26129 -0.86612 -2.95646 1.02035 -3.11429 -1.08833 3.09059 -1.04405 0.98190 -1.10376 1.04479 3.07075 0.56627 2.70568 -1.47412 2.69249 -1.45129 0.65210 -1.50792 0.63149 2.73487 1.42923 -0.73629 -2.73105 -2.74751 1.37016 -0.62460 -0.72660 -2.89212 1.39631 1.54360 -1.59107 -0.64655 2.50197 -2.76982 0.37869 2.96228 0.88243 -1.23745 0.79951 -1.28035 2.88296 -1.22062 2.98270 0.86283 -1.04981 1.05474 -3.13212 1.17213 -3.00650 -0.91017 -3.07828 -0.97373 1.12260 -0.46136 2.68501 1.69595 -1.44086 -2.59418 0.55219 -0.03022 3.10635 3.10419 -0.04243 0.96447 -1.09621 3.07464 -2.17255 2.04995 -0.06238 -3.12467 0.01830 0.01372 -3.12650 -3.14061 0.00051 -0.00034 3.14078 3.13975 0.00060 -0.00046 -3.13961 0.00039 3.14158 -3.14072 0.00048 0.00119 -3.14004 3.14031 -0.00092 3.14143 0.00034 0.00024 -3.14084 3.14092 -0.00113 -0.00102 3.14011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.009765 0.001958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.063358e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 25 27 27 27 6 42 11 20 20 26 27 6 8 11 13 7 10 9 12 28 9 29 30 31 32 14 33 34 15 35 17 18 36 37 38 39 16 40 41 16 43 19 44 45 46 47 48 49 50 51 52 21 22 23 24 53 25 54 26 55 26 56 57 58 59 1.4946 0.9914 1.5316 1.3974 1.2599 1.3981 1.4669 1.5962 1.5712 1.5577 1.5538 1.5782 1.5478 1.552 1.5624 1.1116 1.5397 1.1049 1.105 1.1034 1.1077 1.5467 1.1046 1.1043 1.5126 1.1069 1.5516 1.5529 1.1116 1.1071 1.1012 1.1011 1.5206 1.1115 1.109 1.3629 1.0982 1.5186 1.1061 1.1066 1.1056 1.1076 1.103 1.106 1.1083 1.1084 1.1032 1.4886 1.417 1.4227 1.4081 1.0951 1.4028 1.0934 1.4198 1.0937 1.4204 1.094 1.0995 1.1069 1.1069 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 6 11 26 6 6 6 8 8 11 1 1 1 5 5 7 6 6 6 9 9 12 5 5 5 9 9 29 7 7 7 8 8 31 6 6 6 14 14 33 2 2 2 5 5 15 7 7 7 17 17 18 5 5 5 37 37 38 10 10 10 16 16 40 11 11 16 14 14 15 12 12 12 44 44 45 12 12 12 47 47 48 16 16 16 50 50 51 2 2 3 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 4 4 24 4 4 4 57 57 58 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 27 27 27 42 20 27 8 11 13 11 13 13 5 7 10 7 10 10 9 12 28 12 28 28 9 29 30 29 30 30 8 31 32 31 32 32 14 33 34 33 34 34 5 15 35 15 35 35 17 18 36 18 36 36 37 38 39 38 39 39 16 40 41 40 41 41 16 43 43 15 19 19 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 3 21 21 22 23 23 24 53 53 25 54 54 26 55 55 26 56 56 24 25 25 57 58 59 58 59 59 107.1574 115.931 117.8519 105.1417 115.0371 112.2997 108.0414 109.5046 106.6841 105.8325 108.5025 108.2664 105.2056 113.9578 114.6207 102.5481 118.4135 106.7411 111.5233 108.7129 108.4436 106.4255 111.0419 110.0803 112.499 109.291 107.5051 104.6911 112.9043 108.6247 111.8515 110.7256 108.01 114.7837 108.2999 109.3552 107.6707 109.6451 106.7672 107.9295 109.3801 104.6299 120.0645 106.6657 107.0974 115.7036 109.8984 107.2841 108.3726 108.178 107.0624 109.5902 112.4173 110.0068 108.2771 108.6852 107.7714 116.3189 108.6053 108.7095 109.5458 107.6433 105.4756 128.1645 113.6998 118.1344 124.5757 114.9773 120.4465 109.9012 111.2573 113.3224 107.681 106.7858 107.639 110.6998 112.1182 110.5279 107.9182 107.7559 107.6544 110.838 110.904 112.0416 106.4872 108.1516 108.2038 123.1122 112.2542 124.6334 118.1884 122.7358 119.0758 121.0465 118.2839 120.6696 120.4905 119.235 120.2744 119.2385 119.5804 121.1811 119.8913 121.6155 118.4932 124.5232 115.2194 120.2574 105.0398 111.2261 111.2125 109.7719 109.778 109.7155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 42 42 42 20 20 20 11 11 27 27 26 26 26 8 8 8 11 11 11 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 8 8 8 11 11 11 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 7 7 7 6 6 6 12 12 12 28 28 28 6 6 6 9 9 9 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 33 33 33 34 34 34 2 2 5 5 35 35 7 7 7 18 18 18 36 36 36 7 7 7 17 17 17 36 36 36 10 10 40 40 41 41 11 11 43 43 14 14 14 15 15 15 2 2 3 3 20 20 23 23 20 20 22 22 21 21 53 53 21 21 54 54 22 22 55 55 23 23 56 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 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 6 6 6 11 11 11 20 20 26 26 27 27 27 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 5 7 10 5 15 35 3 21 24 25 57 58 59 1 7 10 1 7 10 1 7 10 9 29 30 9 29 30 9 29 30 2 15 35 2 15 35 2 15 35 37 38 39 37 38 39 37 38 39 9 12 28 9 12 28 9 12 28 14 33 34 14 33 34 14 33 34 8 31 32 8 31 32 8 31 32 17 18 36 17 18 36 17 18 36 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32.4588 155.0492 -84.4267 154.2801 -83.1295 37.3946 -86.385 36.2054 156.7294 81.93 -42.1499 -156.4337 -157.4019 78.5182 -35.7657 -41.6036 -165.6835 80.0326 88.4672 -91.1101 -37.0318 143.3909 -158.6825 21.7403 169.7549 50.5837 -70.8689 45.8453 -73.326 165.2215 -69.9062 170.9225 49.4699 -59.9853 60.5847 -179.2996 67.3332 -172.0968 -51.9812 -176.1924 -55.6224 64.4932 -26.4899 153.7621 97.1049 -82.6432 -148.6882 31.5637 -1.7094 178.0257 177.8517 -2.4132 55.2344 -62.8281 176.1466 -124.5249 117.4125 -3.6128 -179.0085 1.0586 0.8255 -179.1074 -179.9527 0.0245 -0.0172 179.9599 179.9052 0.0534 -0.0271 -179.8789 0.0243 179.9996 -179.9523 0.023 0.0635 -179.9235 179.9137 -0.0732 179.9859 0.0123 0.011 -179.9625 179.968 -0.0561 -0.0447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1.8133 -1.3189 -2.8271 3.6083 -141.4456 -166.1399 -158.8244 4.2277 -3.6294 -4.6674 14.0244 -10.6699 -3.3544 4.2277 -3.6294 -4.6674 269.7131 8.4870 12.9475 -12.4239 37.5711 -67.1359 -6.1324 3.6670 -11.9776 -15.7605 -7866.6000 -4147.8481 -1601.8822 181.2984 -264.9201 -3.4890 -31.3437 9.4860 7.5178 -2263.7643 -1748.5943 -961.3296 13.5428 12.6655 -7.8992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:17,18,19,13,27,22,23,24,25,14,9,8,10,15,12,16,21,26,7,11,20,5,6,3,1,4,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,21.3,24.1/rA:59OOO1OCCCCCCCCCCC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s7s8;s6;s2s5;s7;s5;s10;s11;s14s15;s12;s12;s16;s2s3;s20;s21;s21;s22;s23;s4s24s25;s4;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s1;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2529556 0.1149942 0.0949667 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= 320 320 321 322 322 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 25651 NPrTT= 128934 LenC2= 21683 LenP2D= 65731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.64D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 324 324 324 324 324 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1194.29399584709 -1194.40049933442 -0.106503487325 -1194.74765363935 -0.347154304927 -1192.62875872990 2.118894909444 -1194.63929066004 -2.010531930139 -1194.90770348808 -0.268412828040 -1194.91069166544 -0.002988177361 -1194.91219387972 -0.001502214281 -1194.91249973031 -0.000305850584 -1194.91250811668 -0.000008386370 -1194.91280017552 -0.000292058843 -1194.91281300570 -0.000012830183 -1194.91280927718 0.000003728519 -1194.91281356316 -0.000004285978 -1194.91281372466 -0.000000161497 -1194.91281372734 -0.000000002678 -1194.91281372756 -0.000000000221 -1194.91281372761 -0.000000000052 -1194.91281373 18 1.190806850671e+03 -8.158525749390e+03 3.086634272131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 402653184 MDV= 402424371 LenX= 402424371 LenY= 402312374 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. 7.13424006e-01 -5.18889229e-01 -1.11225302e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028073696 0.008398306 0.015674428 0.008764845 -0.037757157 -0.002396339 -0.005633783 0.050163066 0.016512908 0.006212921 -0.032926751 0.003193829 -0.004251611 -0.001647702 0.008911623 0.027009019 -0.000641673 -0.011529770 -0.006799818 -0.009401565 0.009166987 0.005477263 0.003382547 0.006217005 0.002005196 -0.001466301 0.009779473 -0.005652377 0.018589020 0.001706219 -0.039444311 0.019105773 0.000994374 0.006066264 -0.000292034 -0.006235608 0.001211341 0.003427896 -0.005486813 0.009703622 0.007426017 0.003318418 -0.013858710 0.012641970 0.010449123 -0.003322372 0.000738483 -0.010349791 0.001379474 -0.021010478 -0.012710331 0.000157175 -0.006182835 0.001768540 0.001970977 0.000934088 0.003545097 0.033071730 -0.033220567 -0.010736129 -0.036969525 0.019174981 0.007241627 0.017222974 0.006604429 -0.005674170 0.010508551 -0.028287346 0.000110708 -0.003196621 0.024610931 -0.003150230 -0.005495944 -0.017800275 0.005922679 0.001865139 0.011696330 -0.002968758 0.019786786 -0.004073088 -0.006600348 0.006116515 0.002880073 -0.002679130 -0.004456493 0.005404268 0.002970214 0.006509485 0.003019847 0.001717909 0.002714302 -0.006050807 0.001966775 -0.005173058 -0.003396512 -0.003459096 -0.000541924 -0.013159797 -0.002289410 0.004741542 0.000436990 0.002292617 -0.000003417 0.002159740 0.006127511 -0.008156644 0.001100203 0.003182353 0.003736899 0.004268922 0.005254541 -0.001643459 0.003842491 -0.004620356 -0.000337421 -0.005392904 -0.001530089 -0.008950448 -0.001588714 0.000948506 -0.000956533 0.003438724 -0.007346730 -0.002022968 -0.008160256 -0.013325454 0.003486350 0.002014004 0.001777460 0.002018790 -0.007645186 -0.002498225 0.001895550 0.005641098 -0.000688174 -0.001628824 0.007797102 -0.005618366 0.007630675 0.001029222 0.000695642 -0.000921950 -0.000576877 0.006694095 -0.000419740 -0.005045693 -0.004906701 -0.007371262 0.002066243 -0.004720626 0.001577688 0.000786497 -0.008720311 0.002222420 0.003567066 0.003904159 -0.003602793 0.005395812 0.001313628 -0.005780263 0.001011492 0.000805073 0.006268989 -0.001628550 -0.002371288 0.003423003 -0.005246048 0.000079943 0.001195989 -0.006342213 0.000648495 0.000644535 0.008690464 0.002401342 -0.001930043 0.007497236 -0.004681057 0.050163066 0.010841357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1194.95627010118 -1194.95627529377 -0.000005192586 -1194.95636573517 -0.000090441400 -1194.95637513421 -0.000009399045 -1194.95637363834 0.000001495871 -1194.95637580342 -0.000002165081 -1194.95637590817 -0.000000104749 -1194.95637591558 -0.000000007408 -1194.95637591597 -0.000000000391 -1194.95637591615 -0.000000000180 -1194.95637591609 0.000000000058 -1194.95637592 11 1.188872684136e+03 -8.037495403268e+03 3.027434231284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 402653184 MDV= 402424371 LenX= 402424371 LenY= 402312374 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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22.721145 22.740061 22.746165 22.764543 22.772108 22.786873 41.545013 41.555021 41.586635 41.597106 29.116403 29.115229 29.117290 29.117078 15.956212 15.957182 15.958261 15.958151 15.960229 15.953297 15.954132 15.954738 15.954353 15.954325 15.958164 15.956757 15.959665 15.957163 15.956181 15.956689 15.955906 15.954906 15.954113 15.956689 15.956755 15.955990 15.955579 2.468809 2.544445 2.473438 2.789999 1.550451 1.465170 1.401400 1.386920 1.671972 1.579324 1.556617 1.423754 1.611000 1.511775 1.449889 1.375887 1.536398 1.551508 1.503874 1.611956 1.426879 1.401658 1.553561 1.284739 1.378140 1.520169 1.650538 1.345318 1.235928 1.225721 1.324975 1.197341 1.158488 1.263391 1.137666 1.953525 1.180825 1.243855 1.158817 1.420238 1.278021 1.239497 1.035740 1.286424 1.144734 1.128723 1.454557 1.238742 1.132632 1.068117 1.279555 1.291089 1.414232 1.435508 1.245860 1.333765 1.441491 1.610423 1.394221 1.929204 1.534368 1.553469 1.337121 1.546066 1.440185 1.387185 1.574170 1.847641 1.583752 1.528187 2.317593 2.084619 1.764205 1.567453 1.914966 1.394739 1.617744 2.014311 1.682123 1.634626 1.396923 1.605813 1.163844 1.308202 1.314829 1.218879 1.189257 1.474478 1.206396 1.542653 1.436510 1.245688 1.190791 1.292630 1.156748 1.416948 1.252104 1.278681 1.389076 1.246464 1.327288 1.251410 1.290971 1.265667 1.183348 1.327060 1.379539 1.191172 1.597351 1.232945 1.119487 1.674509 1.383564 1.375380 1.491305 1.351421 1.222873 1.331969 1.251085 1.183754 1.341839 1.270580 1.383801 1.128631 1.468872 1.541239 1.554943 1.751024 1.458330 1.701750 1.507030 1.705301 1.433493 1.677474 1.605896 1.376083 1.407099 1.779504 1.513118 1.826365 1.590323 1.649497 1.632905 1.711083 1.482322 1.722479 1.574019 1.374197 1.389868 1.492072 1.528322 1.566121 1.863277 1.657784 1.876669 2.101031 1.810798 2.088106 1.635099 1.896583 1.895610 1.862960 1.659073 1.832352 1.977940 1.983238 1.854511 2.230641 2.128822 2.274271 2.008037 2.338261 2.357682 2.190351 2.127172 2.296221 2.104998 2.365589 2.079295 2.128894 2.135404 1.874370 2.072456 2.104911 2.101317 1.862335 2.138185 2.082351 2.182495 2.168873 2.011377 2.195580 2.328453 2.105075 1.978434 2.069555 3.081545 2.478809 2.234834 2.184130 2.132375 2.230666 2.168338 2.376187 2.316617 2.219400 2.333553 2.223845 2.389770 2.477247 2.695946 2.406916 2.517761 2.284028 2.733181 2.860941 2.825468 2.762386 2.889356 2.813506 2.913728 2.950449 2.851226 2.807484 2.963614 2.972770 2.902976 2.857116 2.989118 2.829740 2.951592 2.982706 2.931180 2.760195 2.504990 3.041232 2.891130 2.636037 2.741028 2.880043 2.911837 2.945656 2.623086 2.757563 2.763536 2.704702 2.860268 2.657168 2.754446 2.779357 2.674378 2.776297 2.826686 2.789699 2.910518 2.760054 2.813254 2.774445 2.779042 2.736003 2.884256 2.853291 2.764920 3.036074 2.904798 2.808330 2.861931 2.899592 2.978746 3.043734 3.161705 3.013377 3.023723 3.058167 3.276211 3.563473 5.126499 5.369010 5.182983 5.247895 57.409504 57.415928 57.409669 57.415641 57.390705 57.406137 57.408210 57.401588 57.404962 57.405309 57.391231 57.399481 57.395677 57.398115 57.397101 57.389372 57.397449 57.384908 57.395241 57.391148 57.398045 57.390594 57.387287 105.841775 105.846788 105.841072 105.841545 1.188872684136D+03 PT15723.800S 2017-09-14T02:48:50.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13225 0.85947 0.93635 0.92696 1.06889 1.26963 1.13576 0.33456 0.45867 0.32142 1.13226 0.85932 0.93985 0.90295 1.00037 1.21394 1.25539 0.14587 0.37038 0.44637 1.13245 0.85921 0.97085 0.85097 1.31424 1.06713 1.02624 0.43407 0.21156 0.36135 1.13221 0.85946 0.94013 0.87952 1.01228 1.19835 1.26216 0.15831 0.36878 0.41973 1.17436 0.81376 0.72110 0.56495 0.86109 0.86317 0.85046 -0.09263 -0.06008 -0.01090 1.17444 0.81370 0.73531 0.56553 0.71996 0.89575 0.90182 -0.10327 0.04029 0.06178 1.17429 0.81386 0.72342 0.57272 0.90772 0.86593 0.86791 0.16130 0.01849 0.02006 1.17426 0.81405 0.72059 0.66304 0.92948 0.85950 0.88870 0.25808 0.08232 0.17409 1.17423 0.81412 0.72281 0.61966 0.92625 0.88663 0.87648 0.24570 0.13871 0.12056 1.17421 0.81398 0.72198 0.65434 0.92568 0.88491 0.89016 0.28347 0.06368 0.12879 1.17437 0.81384 0.74115 0.63206 0.75107 0.87754 0.95435 -0.01148 0.07095 0.17524 1.17427 0.81407 0.72433 0.53096 0.90749 0.87030 0.86153 0.12379 0.04462 0.01740 1.17421 0.81418 0.72463 0.73219 0.88029 0.91744 0.92369 0.17495 0.22093 0.24923 1.17421 0.81406 0.72080 0.65662 0.91993 0.87325 0.90708 0.20403 0.06167 0.19569 1.17433 0.81391 0.74167 0.53873 0.83185 0.91148 0.89017 0.23278 0.20515 0.07132 1.17445 0.81394 0.75752 0.36015 0.77533 0.88406 0.89987 0.12096 -0.17177 -0.04723 1.17422 0.81421 0.72593 0.69518 0.91245 0.92991 0.88343 0.24214 0.23262 0.15154 1.17423 0.81424 0.72635 0.69751 0.90971 0.88859 0.92384 0.22260 0.18049 0.23494 1.17418 0.81426 0.72635 0.72764 0.92612 0.89370 0.92496 0.23163 0.17801 0.24040 1.17448 0.81380 0.80296 0.20468 0.87556 0.86479 0.76290 0.04746 0.09269 0.15331 1.17423 0.81382 0.75317 0.42933 0.90216 0.92804 0.83461 -0.04071 -0.21677 0.16034 1.17434 0.81391 0.75142 0.56831 0.90240 0.95773 0.77428 0.08713 0.18910 0.19584 1.17435 0.81393 0.75475 0.53947 0.92656 0.92793 0.78099 0.12183 0.05627 0.23066 1.17426 0.81406 0.74658 0.51863 0.92977 0.91172 0.82495 0.13717 0.05070 0.27176 1.17429 0.81408 0.74783 0.52834 0.89862 0.94601 0.80752 0.03399 0.19870 0.21546 1.17440 0.81398 0.78124 0.25226 0.82507 0.91706 0.82457 -0.05650 -0.02841 0.14173 1.17427 0.81430 0.74885 0.68005 0.81450 0.91781 0.93655 0.12920 0.18533 0.16469 0.52067 0.21705 0.52023 0.25574 0.52141 0.24541 0.52197 0.24762 0.51786 0.25801 0.52694 0.26117 0.51592 0.24177 0.51874 0.22744 0.52258 0.24825 0.51559 0.27798 0.51726 0.24118 0.51245 0.24219 0.51401 0.24751 0.51736 0.28799 0.49863 0.17102 0.51741 0.22193 0.51590 0.26029 0.51766 0.23667 0.52194 0.28460 0.51555 0.27086 0.51793 0.24405 0.51606 0.26962 0.51338 0.26435 0.51351 0.26409 0.51467 0.24912 0.51612 0.21692 0.51664 0.22362 0.51969 0.22478 0.51542 0.22883 0.51615 0.23166 0.51631 0.25689 0.51640 0.25822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O 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 H H H H H H H H H H H H H H -0.443951 -0.266694 -0.228074 -0.230948 0.314720 0.194693 -0.125703 -0.564099 -0.525134 -0.541200 -0.179090 -0.068763 -0.811723 -0.527330 -0.411388 0.432719 -0.761627 -0.772487 -0.837256 0.207368 0.261767 -0.414452 -0.326757 -0.379611 -0.364846 0.354600 -0.565545 0.262282 0.224027 0.233178 0.230415 0.224131 0.211896 0.242311 0.253820 0.229177 0.206432 0.241553 0.245359 0.238478 0.194650 0.330355 0.260665 0.223806 0.245665 0.193460 0.213591 0.238019 0.214317 0.222270 0.222398 0.236212 0.266954 0.259743 0.255526 0.255744 0.252189 0.226806 0.225380 0.00000 -9.97770 -9.95957 -9.94847 -9.94802 -9.91932 -9.91664 -9.91650 -9.91592 -9.91167 -9.90816 -9.90805 -9.90346 -9.89249 -9.89134 -9.88644 -9.88575 -9.88435 -9.88410 -9.87986 -9.87842 -9.87666 -9.86670 -0.98859 -0.98046 -0.91790 -0.91168 -0.78658 -0.76378 -0.73833 -0.71959 -0.70493 -0.69020 -0.68353 -0.67220 -0.65062 -0.63602 -0.61790 -0.61293 -0.59657 -0.57563 -0.55971 -0.55448 -0.55021 -0.52476 -0.50793 -0.49496 -0.48945 -0.47993 -0.45916 -0.44182 -0.43468 -0.43019 -0.42284 -0.42223 -0.41650 -0.40832 -0.40478 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13236 0.85938 0.94258 0.94322 1.03316 1.22223 1.17674 0.34096 0.42938 0.38842 1.13242 0.85922 0.94584 0.93012 0.97360 1.20023 1.23195 0.19354 0.40735 0.44364 1.13252 0.85917 0.97232 0.86238 1.30492 1.03987 1.03389 0.45031 0.27304 0.33674 1.13233 0.85936 0.94627 0.90004 0.95717 1.21246 1.25897 0.13880 0.41037 0.44421 1.17440 0.81380 0.72159 0.56876 0.86234 0.85474 0.84545 -0.07850 -0.05671 0.02063 1.17457 0.81368 0.73562 0.60381 0.68785 0.88345 0.89614 -0.07688 0.04117 0.06001 1.17437 0.81393 0.72154 0.59865 0.89475 0.84891 0.85930 0.13644 -0.00593 0.01412 1.17428 0.81406 0.72002 0.67358 0.92439 0.85312 0.88496 0.22522 0.08621 0.17671 1.17429 0.81414 0.72235 0.63859 0.92251 0.88065 0.85900 0.23393 0.14619 0.11657 1.17425 0.81401 0.71886 0.68721 0.92191 0.87750 0.87875 0.24483 0.09406 0.13776 1.17451 0.81377 0.74205 0.67265 0.71559 0.87182 0.94176 0.00654 0.04600 0.15738 1.17435 0.81412 0.72218 0.56439 0.89754 0.85371 0.84995 0.12718 0.05770 0.01348 1.17424 0.81418 0.72410 0.73153 0.87887 0.91451 0.91480 0.16658 0.21900 0.24068 1.17424 0.81410 0.71962 0.67685 0.91278 0.86079 0.90776 0.19657 0.04621 0.20134 1.17436 0.81398 0.74221 0.55337 0.83578 0.90045 0.87837 0.21722 0.18336 0.09434 1.17450 0.81398 0.76019 0.37783 0.77802 0.88152 0.87681 0.10005 -0.17538 -0.04051 1.17427 0.81428 0.72392 0.70387 0.91087 0.91801 0.87114 0.24142 0.22657 0.14399 1.17427 0.81427 0.72442 0.70884 0.89885 0.88103 0.91983 0.20293 0.17774 0.23547 1.17421 0.81429 0.72417 0.74229 0.92008 0.89040 0.91576 0.23442 0.18236 0.23481 1.17460 0.81384 0.80280 0.23196 0.85690 0.82361 0.77239 0.06154 0.11217 0.14714 1.17431 0.81392 0.74922 0.47740 0.89606 0.87927 0.84767 -0.08636 -0.05824 0.08706 1.17441 0.81397 0.75334 0.58008 0.91145 0.88440 0.80587 0.03930 0.18727 0.20373 1.17441 0.81395 0.75491 0.55863 0.95010 0.85672 0.79656 0.12136 0.11096 0.17205 1.17431 0.81412 0.74517 0.53417 0.94137 0.86547 0.83388 0.12556 0.11364 0.20247 1.17434 0.81410 0.74891 0.54353 0.90009 0.89198 0.83800 0.00867 0.20311 0.22525 1.17450 0.81401 0.78058 0.31260 0.82650 0.86220 0.82957 -0.08846 0.03679 0.11759 1.17435 0.81431 0.74877 0.68906 0.73233 0.94813 0.95465 0.09002 0.19632 0.18945 0.51466 0.27057 0.51581 0.26712 0.51617 0.24635 0.51724 0.25738 0.51313 0.27655 0.51926 0.26188 0.51041 0.24603 0.51237 0.23306 0.51578 0.27769 0.51159 0.28996 0.51339 0.24780 0.50976 0.24645 0.50556 0.25427 0.51272 0.29064 0.49057 0.18122 0.51504 0.25127 0.51072 0.27544 0.51027 0.27233 0.51623 0.28600 0.51017 0.28180 0.51408 0.24990 0.51163 0.28008 0.50774 0.26909 0.50746 0.26807 0.51120 0.25490 0.51010 0.22070 0.51316 0.23307 0.51510 0.24013 0.51122 0.23634 0.51271 0.23934 0.51141 0.26326 0.51139 0.26313 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O 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 H H H H H H H H H H H H H H -0.468430 -0.317918 -0.265162 -0.259967 0.273507 0.180570 -0.056079 -0.532558 -0.508209 -0.549143 -0.142081 -0.074595 -0.778495 -0.510258 -0.393440 0.453000 -0.728329 -0.737649 -0.832789 0.203058 0.219703 -0.353821 -0.309644 -0.350153 -0.347982 0.334126 -0.537403 0.214772 0.217067 0.237484 0.225379 0.210321 0.218865 0.243554 0.254574 0.206529 0.198446 0.238806 0.243795 0.240175 0.196639 0.328205 0.233685 0.213838 0.217408 0.197773 0.208032 0.236021 0.208287 0.223174 0.224469 0.233903 0.269201 0.253766 0.244770 0.252442 0.247946 0.225334 0.225482 0.00000 9.08753656e-01 -6.90941288e-01 -8.43879684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3098 -1.7562 -2.1449 3.6084 -132.8929 -163.8230 -162.4878 2.2218 6.8910 -2.8469 20.1750 -10.7551 -9.4199 2.2218 6.8910 -2.8469 351.1334 0.8047 31.6562 -21.9811 17.7898 4.7531 -16.2873 -0.0579 -10.7479 -3.3744 -7952.0081 -4212.4252 -1706.9722 76.2820 74.0141 -21.2493 -68.3386 -59.5067 -66.4534 -2385.3490 -1974.9393 -992.1942 7.8349 5.3258 -19.5412 0 -1194.9563759 5.076E-9 2.613E-5 14.9995886,-7.9961351,-7.0034535,1.6518275,5.1233179,-2.1166375 C01 [X(C23H32O4)] 0.9087537 -0.6909413 -0.8438797 @ -0.000078670 -0.000023751 0.000011300 -0.000014305 -0.000114875 0.000007054 -0.000004449 -0.000043159 -0.000012588 -0.000061574 -0.000007484 -0.000020013 0.000048333 -0.000000399 -0.000042062 0.000041491 -0.000022453 0.000022419 -0.000000789 0.000071677 0.000049111 0.000005419 0.000017960 -0.000000153 -0.000041106 -0.000003326 -0.000074115 -0.000020398 -0.000007348 -0.000030751 -0.000064731 0.000037508 0.000027483 0.000002322 -0.000022676 0.000040984 -0.000004909 0.000006619 0.000010110 0.000015205 -0.000060606 -0.000015862 0.000018348 0.000007150 0.000007579 0.000015328 0.000024564 0.000023014 0.000004088 0.000053153 0.000036038 -0.000011893 0.000031209 -0.000021050 -0.000002559 -0.000005992 -0.000026895 0.000069060 0.000144899 0.000000914 0.000009015 -0.000017757 0.000012570 -0.000000553 0.000007093 0.000017596 -0.000019631 0.000003295 -0.000015612 0.000007360 -0.000024809 -0.000034697 -0.000002151 0.000001486 0.000011519 0.000009310 -0.000016143 0.000004323 0.000053887 0.000057569 0.000064030 0.000014793 -0.000010928 -0.000012033 -0.000002688 0.000013628 0.000014144 0.000006207 -0.000003453 -0.000000474 0.000012155 -0.000007603 0.000015071 0.000011691 -0.000016934 0.000010371 0.000016807 -0.000000682 -0.000000527 0.000002111 -0.000000682 -0.000001246 -0.000001572 -0.000010355 -0.000009248 0.000008108 -0.000011363 -0.000012761 -0.000004824 -0.000001962 0.000004306 0.000000202 -0.000008411 -0.000015438 -0.000009862 0.000004205 0.000001096 -0.000011250 0.000017733 0.000002674 0.000006291 0.000006245 -0.000005070 0.000012172 0.000015027 -0.000003296 -0.000001260 0.000012308 -0.000002603 -0.000009808 -0.000025814 -0.000026652 0.000012266 -0.000003794 0.000014965 -0.000004297 -0.000018511 -0.000013018 0.000006301 -0.000016097 -0.000010526 0.000006698 0.000002966 0.000012440 -0.000013649 -0.000008211 -0.000002050 -0.000012225 0.000001670 0.000006107 -0.000001626 -0.000001743 0.000005966 0.000002304 0.000003104 0.000003593 -0.000001044 0.000008374 0.000000181 -0.000009497 -0.000015692 0.000006104 0.000001033 0.000012614 0.000011758 0.000004222 0.000004710 -0.000011610 0.000005857 -0.000009898 -0.000007976 -0.000010524 -0.000011339 -0.000011244 -0.000006542 -0.000012517 -0.000015251 340.24369999999976 AuxInfo=1/0/N:17,18,19,13,27,22,23,24,25,14,9,8,10,15,12,16,21,26,7,11,20,5,6,3,1,4,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,21.3,24.1/rA:59OOO1OCCCCCCCCCCC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s7s8;s6;s2s5;s7;s5;s10;s11;s14s15;s12;s12;s16;s2s3;s20;s21;s21;s22;s23;s4s24s25;s4;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s1;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000178259 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.24369999999976 0 1 AuxInfo=1/0/N:17,18,19,13,27,22,23,24,25,14,9,8,10,15,12,16,21,26,7,11,20,5,6,3,1,4,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,21.3,24.1/rA:59OOO1OCCCCCCCCCCC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s7s8;s6;s2s5;s7;s5;s10;s11;s14s15;s12;s12;s16;s2s3;s20;s21;s21;s22;s23;s4s24s25;s4;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s1;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26007.inp" -scrdir="/scratch/" chk=000178259-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 000178259 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000328 0.000061 0.105588 0.022574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.709323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2626.2321789070 334 776 334 101 101 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 59 59 59 1.00e+00 60 F C23H32O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:17,18,19,13,27,22,23,24,25,14,9,8,10,15,12,16,21,26,7,11,20,5,6,3,1,4,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,16.3,17.3,18.3,21.3,24.1/rA:59OOO1OCCCCCCCCCCC3C3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s6;s5;s7s8;s6;s2s5;s7;s5;s10;s11;s14s15;s12;s12;s16;s2s3;s20;s21;s21;s22;s23;s4s24s25;s4;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s1;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2529556 0.1149942 0.0949667 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= 25651 NPrTT= 128934 LenC2= 21683 LenP2D= 65731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.64D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 324 324 324 324 324 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1194.37676814178 -1194.42969343174 -0.052925289964 -1194.74323158994 -0.313538158199 -1193.07588825816 1.667343331774 -1194.77427180403 -1.698383545870 -1194.94941924462 -0.175147440587 -1194.95365413951 -0.004234894885 -1194.95589265231 -0.002238512805 -1194.95618472453 -0.000292072223 -1194.95622080060 -0.000036076065 -1194.95636810908 -0.000147308480 -1194.95638009721 -0.000011988132 -1194.95637341538 0.000006681830 -1194.95638194993 -0.000008534549 -1194.95638237672 -0.000000426792 -1194.95638238834 -0.000000011613 -1194.95638238917 -0.000000000839 -1194.95638238918 -0.000000000005 -1194.95638238933 -0.000000000154 -1194.95638239 19 1.188872590780e+03 -8.037495533800e+03 3.027434381723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357904 IEndB= 357904 NGot= 402653184 MDV= 402423811 LenX= 402423811 LenY= 402311814 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652256 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= 720000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 5.10D+02 1.26D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 1.54D+02 2.64D+00. 177 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 5.75D-01 7.15D-02. 177 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 1.45D-04 1.58D-03. 93 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 2.36D-08 1.62D-05. 5 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 2.69D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 2.27D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-14 Solved reduced A of dimension 808 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.488 21.421 259.455 -4.673 17.014 215.312 535.484 34.872 444.416 -11.432 80.579 393.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16112.400S 2017-09-14T03:56:20.000+02:00 -18.80465 -18.79034 -18.74928 -18.74503 -10.01631 -9.97769 -9.95957 -9.94848 -9.94802 -9.91932 -9.91664 -9.91650 -9.91592 -9.91166 -9.90815 -9.90805 -9.90347 -9.89249 -9.89134 -9.88645 -9.88575 -9.88435 -9.88410 -9.87986 -9.87841 -9.87665 -9.86670 -0.98859 -0.98046 -0.91790 -0.91169 -0.78658 -0.76378 -0.73833 -0.71959 -0.70493 -0.69019 -0.68353 -0.67220 -0.65062 -0.63602 -0.61790 -0.61293 -0.59657 -0.57563 -0.55971 -0.55448 -0.55021 -0.52476 -0.50793 -0.49496 -0.48945 -0.47993 -0.45916 -0.44181 -0.43468 -0.43019 -0.42284 -0.42223 -0.41650 -0.40832 -0.40478 -0.39314 -0.39200 -0.38533 -0.38341 -0.37599 -0.37402 -0.37203 -0.36733 -0.36205 -0.35563 -0.35068 -0.34670 -0.34207 -0.34175 -0.33636 -0.33192 -0.32487 -0.32049 -0.31871 -0.31383 -0.30907 -0.29945 -0.29802 -0.29071 -0.28747 -0.28205 -0.28097 -0.27728 -0.27004 -0.26682 -0.26291 -0.26110 -0.25004 -0.23994 -0.23516 -0.21835 -0.21153 -0.20481 -0.20095 -0.07381 -0.04548 -0.02412 0.01431 0.03361 0.03621 0.06643 0.08026 0.08108 0.08338 0.08711 0.09728 0.09769 0.10037 0.10539 0.10902 0.11177 0.11869 0.12041 0.12885 0.13140 0.14160 0.14302 0.14754 0.15129 0.15187 0.15495 0.15529 0.15804 0.15942 0.16077 0.16237 0.16385 0.16711 0.17193 0.17637 0.17738 0.17994 0.18620 0.18799 0.18899 0.19304 0.19677 0.20331 0.20524 0.20824 0.21134 0.21737 0.22079 0.22333 0.22510 0.22798 0.23100 0.23636 0.24411 0.25103 0.25952 0.26466 0.26652 0.26963 0.27622 0.27874 0.28384 0.28635 0.28927 0.29213 0.29420 0.29711 0.30376 0.31286 0.31799 0.32078 0.32535 0.32922 0.33273 0.33482 0.34329 0.35246 0.35887 0.36478 0.36653 0.37011 0.37393 0.37750 0.37916 0.38721 0.38871 0.39439 0.40049 0.40852 0.40896 0.41496 0.41694 0.42257 0.42528 0.42842 0.43484 0.43979 0.44542 0.45095 0.45715 0.46686 0.47079 0.47492 0.48540 0.48834 0.49825 0.50128 0.50431 0.50888 0.51046 0.52814 0.53174 0.54610 0.55342 0.55764 0.56348 0.56487 0.58247 0.59915 0.60679 0.61885 0.62176 0.63401 0.64836 0.65895 0.66482 0.68229 0.68900 0.71054 0.71797 0.73314 0.73711 0.75008 0.76127 0.77164 0.78022 0.80063 0.81369 0.81759 0.84360 0.85828 0.86852 0.87297 0.88612 0.89135 0.89784 0.90686 0.91953 0.93771 0.93992 0.94588 0.96431 0.98113 0.98622 0.99672 1.00372 1.01168 1.02492 1.03128 1.03742 1.04085 1.04386 1.05653 1.06740 1.07149 1.07963 1.08604 1.08824 1.09645 1.09978 1.10854 1.11538 1.13389 1.14165 1.14827 1.15186 1.15751 1.16576 1.18095 1.18357 1.19606 1.20957 1.23624 1.24498 1.25088 1.26121 1.26857 1.29633 1.31254 1.32855 1.32915 1.33712 1.36970 1.38945 1.40541 1.44879 1.47704 1.49808 1.52953 1.55299 1.58478 1.73046 1.77046 1.82696 1.88007 22.27411 22.42605 22.48415 22.49849 22.50359 22.56479 22.57037 22.57835 22.61317 22.62769 22.63394 22.64493 22.66085 22.66704 22.67913 22.69293 22.70978 22.72115 22.74006 22.74617 22.76455 22.77211 22.78688 41.54502 41.55502 41.58664 41.59711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O 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 H H H H H H H H H H H H H H -0.468453 -0.317870 -0.265147 -0.259983 0.273636 0.180666 -0.056218 -0.532555 -0.508113 -0.549137 -0.142375 -0.074584 -0.778432 -0.510349 -0.393373 0.452995 -0.728327 -0.737705 -0.832773 0.202994 0.219708 -0.353833 -0.309662 -0.350168 -0.347951 0.334172 -0.537404 0.214850 0.217044 0.237473 0.225364 0.210292 0.218869 0.243569 0.254607 0.206537 0.198423 0.238795 0.243777 0.240197 0.196655 0.328214 0.233674 0.213845 0.217409 0.197781 0.208053 0.236036 0.208296 0.223181 0.224468 0.233895 0.269192 0.253792 0.244765 0.252429 0.247947 0.225334 0.225478 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 O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.140239 -0.317870 -0.265147 -0.259983 0.273636 0.180666 0.158632 -0.078038 -0.072457 -0.086699 0.112232 0.131953 -0.097437 -0.073497 -0.159699 0.452995 -0.099293 -0.085320 -0.151229 0.202994 0.219708 -0.084641 -0.055869 -0.105403 -0.095522 0.334172 0.161355 0.00000 8.92580866e-01 7.29461165e-01 8.28686696e-01 3.29487532e+02 2.14211995e+01 2.59455273e+02 -4.67265396e+00 1.70135861e+01 2.15312234e+02 -7.4910 -0.0003 0.0005 0.0008 2.7983 7.3460 18.5260 18.8362 29.0247 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2783 18.5172 28.8410 47.3339 52.6932 61.1562 84.8739 88.0562 116.8556 123.9145 136.9154 151.0281 174.0173 177.0794 189.4817 204.8477 218.6341 221.2713 228.3115 235.1125 251.7246 256.8220 279.6188 286.0987 299.0409 309.3449 311.1713 321.5223 335.6428 339.2697 346.4796 360.9044 376.2584 400.1247 416.2541 420.1437 432.1405 453.6611 478.4331 493.6353 504.9343 511.4669 524.5446 559.1523 566.6230 603.9513 612.4297 628.7670 672.0756 675.8226 710.1793 752.8322 754.6995 758.9779 801.1899 809.0391 823.8343 824.7599 837.5117 848.1713 859.9556 880.8016 893.5020 907.4675 914.7284 916.7369 939.9822 955.1207 960.8229 973.3714 981.9775 983.3625 985.5064 990.3034 996.7635 998.1314 1030.5005 1039.4614 1044.5907 1055.7849 1076.4893 1084.7331 1099.4060 1107.9594 1110.8621 1112.9431 1133.6767 1146.7240 1155.3939 1157.7247 1166.2930 1169.3325 1171.9551 1181.3479 1201.6273 1218.7569 1231.8021 1235.8901 1237.7121 1250.3639 1264.0621 1282.4027 1296.8907 1305.9824 1313.0941 1321.7308 1326.4555 1329.1007 1331.8767 1340.2720 1349.5747 1356.3910 1378.4693 1379.0494 1383.8064 1392.4469 1394.7629 1398.9559 1425.8796 1437.3612 1452.3185 1460.7947 1461.9932 1465.0915 1467.2613 1468.5616 1469.6038 1470.9223 1471.8155 1473.6672 1475.0713 1478.0788 1486.3156 1494.9119 1496.7463 1571.9982 1605.8464 1620.3418 1690.3130 2949.8338 2953.3373 2960.8934 2966.0856 2966.4012 2969.3132 2973.4446 2987.7571 2990.2997 2996.5674 3003.1309 3013.3092 3019.0033 3031.3463 3053.1291 3056.6107 3057.7945 3059.7178 3067.7359 3070.2976 3072.1770 3084.3597 3087.0728 3088.1913 3108.8172 3118.4945 3130.5633 3149.2238 3158.0755 3169.0168 3179.2398 3549.4011 3.9872 4.7484 3.7201 3.0287 3.6641 4.5836 3.3797 4.6742 3.1635 3.3092 4.0794 2.7944 1.6707 1.8720 1.9832 2.2581 1.5625 2.6421 1.4955 1.6165 1.4824 1.6950 2.7359 3.0864 2.8464 4.5278 3.0460 1.5450 2.2512 3.0772 2.3375 2.7527 3.5921 2.6198 2.9688 2.9176 2.5094 2.7169 2.7389 3.8568 2.9602 3.0711 3.0923 4.8669 3.4062 3.7659 3.2128 6.7361 3.2612 3.6408 4.1207 4.7084 5.1489 3.2646 3.0302 4.6027 2.7603 1.3181 1.8378 1.7032 2.1853 2.4667 2.2192 2.1846 1.3048 2.2023 1.8606 1.5497 1.4394 1.3583 1.3556 6.0733 2.0291 1.6882 1.8162 3.0025 2.2722 1.6132 2.9947 3.3643 2.1887 1.8695 2.8354 2.1060 1.3175 1.2587 2.4068 2.3522 1.3253 2.2385 1.5470 1.2542 1.7772 1.8992 1.8665 1.5019 2.4393 1.5038 2.1485 3.1549 1.4544 1.4099 1.2957 1.4170 1.3956 1.3408 1.3649 1.3932 1.3902 1.4165 1.3914 1.4061 1.2188 5.3910 1.6384 1.2302 1.2171 1.2205 4.2021 1.1905 1.0744 1.0684 1.0524 1.0742 1.0679 1.0498 1.0646 1.0597 1.0797 1.0619 1.0577 1.0812 1.0602 1.0501 2.4820 8.1441 10.1155 6.5754 6.6161 1.0803 1.0585 1.0405 1.0374 1.0753 1.0375 1.0388 1.0417 1.0611 1.0900 1.0630 1.0824 1.0666 1.0964 1.1010 1.1042 1.0991 1.0988 1.0992 1.1023 1.0995 1.0982 1.0936 1.0976 1.0899 1.0996 1.0998 1.0879 1.0880 1.0960 1.0971 1.0652 0.0007 0.0010 0.0018 0.0040 0.0060 0.0101 0.0143 0.0214 0.0255 0.0299 0.0451 0.0376 0.0298 0.0346 0.0420 0.0558 0.0440 0.0762 0.0459 0.0526 0.0553 0.0659 0.1260 0.1488 0.1500 0.2553 0.1738 0.0941 0.1494 0.2087 0.1653 0.2112 0.2996 0.2471 0.3031 0.3034 0.2761 0.3294 0.3694 0.5537 0.4447 0.4733 0.5013 0.8965 0.6443 0.8093 0.7100 1.5691 0.8679 0.9798 1.2245 1.5723 1.7279 1.1080 1.1460 1.7750 1.1038 0.5283 0.7595 0.7219 0.9522 1.1275 1.0439 1.0599 0.6433 1.0905 0.9686 0.8329 0.7829 0.7582 0.7702 3.4602 1.1611 0.9755 1.0632 1.7624 1.4217 1.0270 1.9253 2.2095 1.4944 1.2960 2.0192 1.5232 0.9579 0.9186 1.8225 1.8224 1.0423 1.7677 1.2398 1.0104 1.4381 1.5616 1.5879 1.3144 2.1807 1.3533 1.9392 2.9061 1.3692 1.3661 1.2840 1.4239 1.4177 1.3800 1.4149 1.4501 1.4530 1.4991 1.4932 1.5242 1.3645 6.0406 1.8485 1.4053 1.3950 1.4073 5.0337 1.4491 1.3352 1.3432 1.3253 1.3585 1.3545 1.3339 1.3547 1.3508 1.3780 1.3587 1.3559 1.3917 1.3799 1.3826 3.2760 11.8576 15.3690 10.1715 11.1374 5.5383 5.4397 5.3745 5.3773 5.5751 5.3895 5.4115 5.4788 5.5902 5.7665 5.6482 5.7905 5.7277 5.9359 6.0466 6.0783 6.0551 6.0607 6.0950 6.1223 6.1139 6.1557 6.1404 6.1675 6.2063 6.3003 6.3506 6.3567 6.3934 6.4847 6.5334 7.9068 0.0730 0.0276 0.6297 0.5299 0.9652 2.0215 0.5113 0.0193 1.1924 1.5052 4.5402 1.7663 0.7884 0.1309 0.6382 2.2171 0.5749 6.9163 1.4048 1.9963 2.3449 3.3025 0.9302 3.8829 0.1194 3.2521 7.6983 80.1116 28.7977 4.6843 7.9255 3.4661 3.0083 1.6319 0.1294 12.9734 9.4492 2.1256 0.0933 0.1464 7.1769 0.6967 9.2786 5.0883 19.0871 5.4882 2.8798 3.6659 10.3054 13.2855 13.3326 23.1105 30.2550 19.4236 13.8585 37.6249 1.0892 3.7959 0.9289 55.9831 15.2589 45.1154 40.1727 2.1789 9.8083 71.5522 10.9436 1.7937 3.9163 0.2839 1.1139 135.3418 35.9718 33.9577 53.1634 15.6795 6.5708 6.1392 149.2041 146.7052 4.1728 4.0048 2.7460 10.3288 9.0449 0.1783 3.8021 11.3143 11.5352 17.4053 17.0068 213.3014 8.4428 12.2743 5.3126 5.6173 24.7432 39.8221 59.7923 466.0338 8.9110 5.1243 5.7170 29.2537 11.4137 5.0761 7.7906 4.6078 1.4208 7.5458 1.3733 4.8024 14.7833 24.7372 16.0378 23.4638 30.3364 2.0545 0.6168 10.0352 10.3469 5.6490 14.2904 5.3421 23.1639 14.2811 15.5120 3.9547 57.3159 3.0139 3.9010 4.0856 3.2643 33.8451 54.0388 8.7468 231.9019 174.4195 19.4530 1.1063 11.7646 68.2006 93.3996 8.3560 30.8836 32.7857 24.4647 47.0620 11.7621 27.5429 29.0322 38.2846 24.0165 12.7544 42.4650 22.5570 41.3011 67.8743 31.0265 67.4233 21.5927 21.6756 34.8860 19.4845 24.6563 23.5707 2.0809 3.0460 14.9806 4.2436 2.4367 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.05 -0.05 -0.02 -0.04 0.04 0.00 0.02 -0.03 -0.06 0.08 0.00 -0.01 -0.03 0.00 0.01 -0.01 -0.01 0.08 -0.05 0.00 0.00 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