Gaussian 09 GINC-KIMIK2024 CBGUSER 000232872 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.22839999999974 0 1 AuxInfo=1/0/N:26,27,18,19,24,25,20,22,21,23,14,16,15,17,11,12,7,8,10,13,9,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,25.1/rA:52OOO1OO1NCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s2s8;s3s6s7;s7;s7;s4s5s8;s11;s12;s11;s12;s1;s2;s14;s15;s16;s17;s20s22;s21s23;s18;s19;s7;s8;s9;s6;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25455.inp" -scrdir="/scratch/" chk=000232872.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 11 11 12 12 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 27 9 18 9 19 10 13 52 13 8 10 31 10 11 12 28 9 13 29 30 14 16 15 17 20 32 21 33 22 34 23 35 26 36 37 27 38 39 24 40 25 41 24 42 25 43 44 45 46 47 48 49 50 51 1.4238 1.4592 1.4053 1.4689 1.2201 1.3793 0.9947 1.2046 1.4728 1.3998 1.0206 1.533 1.5172 1.5169 1.1253 1.5763 1.5207 1.1369 1.1092 1.4037 1.4016 1.4021 1.4031 1.3974 1.0878 1.3968 1.0942 1.3972 1.0945 1.3978 1.0879 1.5161 1.1094 1.1022 1.5148 1.1024 1.1036 1.3985 1.0888 1.3987 1.0893 1.3983 1.0894 1.3983 1.0889 1.0882 1.0883 1.0978 1.0994 1.0956 1.0987 1.1009 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 8 8 10 10 10 10 11 11 12 6 6 6 9 9 13 1 1 1 2 2 8 3 3 6 7 7 14 7 7 15 4 4 5 11 11 20 12 12 21 11 11 22 12 12 23 1 1 1 26 26 36 2 2 2 27 27 38 14 14 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23 18 18 18 46 46 47 19 19 19 49 49 50 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 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 26 26 26 27 27 27 27 27 27 18 19 52 10 31 31 11 12 28 12 28 28 9 13 29 13 29 29 2 8 30 8 30 30 6 7 7 14 16 16 15 17 17 5 8 8 20 32 32 21 33 33 22 34 34 23 35 35 26 36 37 36 37 37 27 38 39 38 39 39 24 40 40 25 41 41 24 42 42 25 43 43 22 44 44 23 45 45 46 47 48 47 48 48 49 50 51 50 51 51 116.3501 117.1012 112.5999 120.9804 115.8256 122.6899 110.9789 110.3443 109.1136 110.4193 107.7895 108.1047 109.5038 110.1001 109.7726 111.6264 107.6558 108.129 105.8173 108.0748 113.3094 112.0941 104.7998 112.5791 120.1801 125.242 114.542 118.6891 121.5709 119.7329 121.2016 119.0311 119.7623 119.9882 110.7252 129.2617 119.9855 120.4534 119.5597 120.0133 119.8172 120.1688 120.0049 120.0374 119.9562 119.9517 120.4884 119.5583 103.893 106.9225 109.6199 112.7567 112.7584 110.4916 104.5212 110.1095 104.9578 113.2876 113.5058 109.9592 120.2245 119.804 119.9715 120.2338 119.7459 120.0201 120.2682 119.6949 120.037 120.2343 119.7892 119.9763 119.7834 120.1003 120.1163 119.8044 120.101 120.0944 111.4526 110.9114 111.3205 106.6193 108.3779 107.9685 111.0368 111.4394 111.3545 107.0799 107.9384 107.7995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 9 9 9 19 19 19 9 9 9 52 52 10 10 10 31 31 31 8 8 31 31 11 11 12 12 28 28 10 10 12 12 28 28 10 10 11 11 28 28 6 6 6 13 13 13 29 29 29 6 6 9 9 29 29 7 7 16 16 7 7 14 14 7 7 17 17 7 7 15 15 11 11 32 32 12 12 33 33 11 11 34 34 12 12 35 35 1 1 1 36 36 36 37 37 37 2 2 2 38 38 38 39 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 43 1 1 1 1 1 1 2 2 2 2 2 2 4 4 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 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 18 18 18 9 9 9 19 19 19 13 13 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 2 8 30 26 36 37 1 8 30 27 38 39 5 8 9 13 29 9 13 29 3 7 3 7 3 6 3 6 3 6 14 16 14 16 14 16 15 17 15 17 15 17 1 2 30 1 2 30 1 2 30 4 5 4 5 4 5 20 32 20 32 22 34 22 34 21 33 21 33 23 35 23 35 24 40 24 40 25 41 25 41 24 42 24 42 25 43 25 43 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 22 44 22 44 23 45 23 45 20 44 20 44 21 45 21 45 -157.1245 82.6315 -42.8472 161.3247 -79.2186 40.5783 -35.4913 82.0912 -155.5066 -146.8577 -24.8698 93.4296 2.8989 -178.7522 107.7123 -129.1971 -10.2731 -80.2191 42.8714 161.7955 -5.307 176.76 -176.8201 5.2469 61.953 -120.2348 -60.7778 117.0344 -179.415 -1.6028 138.9025 -42.0703 -98.4101 80.6171 19.4744 -161.4984 47.6227 -133.1938 -75.435 103.7485 166.8742 -13.9423 -105.9592 137.8139 19.9499 131.8586 15.6317 -102.2322 13.3392 -102.8877 139.2483 -34.8601 143.2929 86.9785 -94.8685 -154.7848 23.3682 179.249 -0.3222 0.2035 -179.3677 -179.3244 1.119 -0.3071 -179.8638 179.349 -0.9452 0.1714 179.8772 -179.3219 0.2174 -0.1264 179.4129 0.0052 -179.936 179.5803 -0.3609 -0.0952 -179.9151 -179.7999 0.3802 0.2028 -179.8182 179.7598 -0.2612 0.005 179.878 -179.5386 0.3344 -63.082 55.5455 175.7864 -178.4807 -59.8533 60.3876 55.5293 174.1568 -65.6023 -42.8409 76.4405 -163.1514 -162.7182 -43.4368 76.9713 70.9503 -169.7682 -49.3602 -0.1107 179.9345 179.8304 -0.1244 -0.0266 -179.8811 179.7928 -0.0617 0.0066 179.9614 -179.9723 -0.0175 0.0717 179.9262 -179.801 0.0534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 115123 LenC2= 18899 LenP2D= 57209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.86D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00182 0.00242 0.00315 0.00448 0.00478 0.00504 0.00587 0.00603 0.00798 0.00918 0.01445 0.01463 0.01695 0.01955 0.01962 0.02033 0.02071 0.02085 0.02090 0.02095 0.02109 0.02112 0.02112 0.02114 0.02116 0.02118 0.02120 0.02122 0.02145 0.02148 0.02308 0.02504 0.03664 0.04146 0.05041 0.05278 0.05394 0.05563 0.05643 0.05677 0.05705 0.05754 0.05771 0.05868 0.05907 0.06199 0.06206 0.06377 0.06679 0.07763 0.09178 0.11043 0.11115 0.13192 0.13371 0.15182 0.15714 0.15846 0.15868 0.15958 0.15975 0.15984 0.15992 0.15998 0.16000 0.16001 0.16003 0.16013 0.16016 0.16034 0.16080 0.16101 0.16191 0.17167 0.17894 0.19420 0.20502 0.21335 0.21483 0.21998 0.22005 0.22032 0.22081 0.22297 0.22686 0.23284 0.23552 0.23683 0.24486 0.24824 0.25178 0.25848 0.26376 0.27152 0.27400 0.28456 0.29386 0.30057 0.30622 0.30974 0.31131 0.31391 0.32285 0.32619 0.32803 0.32923 0.33318 0.33440 0.33577 0.33718 0.33791 0.33849 0.34016 0.34168 0.34217 0.34357 0.34581 0.34888 0.34896 0.34946 0.34960 0.34987 0.35024 0.35037 0.35065 0.35146 0.36041 0.37015 0.37773 0.41584 0.41626 0.41821 0.42046 0.43351 0.44052 0.44292 0.45203 0.45477 0.45657 0.45819 0.45829 0.46022 0.46111 0.46283 0.47822 0.48699 0.49576 0.85904 1.00520 RFO step: Lambda=-3.22713288D-08. 1 2 0.00164191 0.00000072 0.00000031 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 2.72324 2.80195 2.75024 2.82048 2.39299 2.65752 1.87979 2.35159 2.76324 2.62275 1.93025 2.92096 2.90939 2.91383 2.09274 2.95850 2.88615 2.08481 2.09881 2.68153 2.68044 2.67974 2.67751 2.66864 2.07440 2.66746 2.06811 2.67101 2.06784 2.67224 2.07448 2.88562 2.10017 2.09424 2.88600 2.09230 2.09128 2.67191 2.07113 2.67448 2.07097 2.67122 2.07124 2.67053 2.07117 2.07086 2.07088 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0.000060 0.000008 0.006182 0.001642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.413789e-08 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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 11 11 12 12 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 26 26 27 27 27 9 18 9 19 10 13 52 13 8 10 31 10 11 12 28 9 13 29 30 14 16 15 17 20 32 21 33 22 34 23 35 26 36 37 27 38 39 24 40 25 41 24 42 25 43 44 45 46 47 48 49 50 51 1.4411 1.4827 1.4554 1.4925 1.2663 1.4063 0.9947 1.2444 1.4622 1.3879 1.0214 1.5457 1.5396 1.5419 1.1074 1.5656 1.5273 1.1032 1.1106 1.419 1.4184 1.4181 1.4169 1.4122 1.0977 1.4116 1.0944 1.4134 1.0943 1.4141 1.0978 1.527 1.1114 1.1082 1.5272 1.1072 1.1067 1.4139 1.096 1.4153 1.0959 1.4135 1.0961 1.4132 1.096 1.0959 1.0959 1.1036 1.1036 1.1055 1.104 1.1037 1.1055 -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 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 9 9 13 8 8 10 10 10 10 11 11 12 6 6 6 9 9 13 1 1 1 2 2 8 3 3 6 7 7 14 7 7 15 4 4 5 11 11 20 12 12 21 11 11 22 12 12 23 1 1 1 26 26 36 2 2 2 27 27 38 14 14 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23 18 18 18 46 46 47 19 19 19 49 49 50 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 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 26 26 26 27 27 27 27 27 27 18 19 52 10 31 31 11 12 28 12 28 28 9 13 29 13 29 29 2 8 30 8 30 30 6 7 7 14 16 16 15 17 17 5 8 8 20 32 32 21 33 33 22 34 34 23 35 35 26 36 37 36 37 37 27 38 39 38 39 39 24 40 40 25 41 41 24 42 42 25 43 43 22 44 44 23 45 45 46 47 48 47 48 48 49 50 51 50 51 51 114.1688 115.3563 109.7842 121.8704 117.5733 120.5035 113.4423 109.0241 108.0534 112.5533 106.825 106.5998 111.1565 111.2926 107.1658 109.2472 108.9133 108.9958 113.7508 105.1659 111.7821 112.904 103.0127 110.3897 122.1284 123.6145 114.2357 118.0894 123.1122 118.7717 121.3032 119.698 118.9988 122.6693 110.1321 127.1942 120.951 119.5557 119.4919 120.2839 119.4966 120.2083 120.2465 119.269 120.4713 120.7512 119.661 119.5869 107.0556 108.8669 109.271 111.3306 111.9235 108.336 106.6649 109.0331 108.8554 110.9988 111.8295 109.3701 119.9824 119.8636 120.1538 120.4797 119.6117 119.9086 120.6504 119.4395 119.91 119.9713 119.8876 120.141 119.397 120.2555 120.3474 119.5145 120.268 120.2174 110.5156 110.6678 110.1911 108.1891 108.5105 108.7003 110.8209 110.6023 110.1202 108.3409 108.5469 108.3358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 9 9 9 19 19 19 9 9 9 52 52 10 10 10 31 31 31 8 8 31 31 11 11 12 12 28 28 10 10 12 12 28 28 10 10 11 11 28 28 6 6 6 13 13 13 29 29 29 6 6 9 9 29 29 7 7 16 16 7 7 14 14 7 7 17 17 7 7 15 15 11 11 32 32 12 12 33 33 11 11 34 34 12 12 35 35 1 1 1 36 36 36 37 37 37 2 2 2 38 38 38 39 39 39 14 14 40 40 15 15 41 41 16 16 42 42 17 17 43 1 1 1 1 1 1 2 2 2 2 2 2 4 4 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 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 18 18 18 9 9 9 19 19 19 13 13 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 2 8 30 26 36 37 1 8 30 27 38 39 5 8 9 13 29 9 13 29 3 7 3 7 3 6 3 6 3 6 14 16 14 16 14 16 15 17 15 17 15 17 1 2 30 1 2 30 1 2 30 4 5 4 5 4 5 20 32 20 32 22 34 22 34 21 33 21 33 23 35 23 35 24 40 24 40 25 41 25 41 24 42 24 42 25 43 25 43 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 22 44 22 44 23 45 23 45 20 44 20 44 21 45 21 -73.0156 162.9413 43.1365 -175.5975 -55.1383 63.0039 -57.4363 62.3125 -178.6205 163.549 -76.5199 42.7259 0.8601 -178.4278 108.3334 -129.6481 -10.5686 -69.0358 52.9828 172.0623 5.8053 -172.5679 -176.9014 4.7254 56.5416 -125.1127 -69.7368 108.6089 174.7814 -6.8729 144.8125 -37.0944 -90.7995 87.2936 25.8648 -156.0421 61.5696 -118.4913 -65.2181 114.7209 177.9833 -2.0776 -65.4597 169.9622 55.2653 171.3409 46.7627 -67.9342 52.3886 -72.1896 173.1135 -46.3291 134.4235 76.7895 -102.458 -164.3095 16.4431 178.0567 -1.5078 -0.1211 -179.6856 -178.2276 3.0903 -0.1469 -178.829 179.9222 -1.2959 -0.0172 178.7647 -179.7298 -0.0782 0.2106 179.8622 0.1871 -179.9624 179.7519 -0.3976 -0.1861 179.8405 -178.9592 1.0674 0.3519 -179.6195 179.018 -0.9534 -0.2013 179.6655 -179.8532 0.0137 -60.1701 59.6563 179.9103 -179.0466 -59.2201 61.0338 59.5396 179.366 -60.38 -61.4098 58.7632 178.4752 179.9355 -59.8915 59.8205 57.4926 177.6656 -62.6224 0.0161 179.874 -179.8339 0.024 0.196 -179.6821 -179.8307 0.2912 -0.2845 179.8577 179.6867 -0.1711 -0.0032 179.875 -179.8697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.22839999999974 AuxInfo=1/0/N:26,27,18,19,24,25,20,22,21,23,14,16,15,17,11,12,7,8,10,13,9,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,25.1/rA:52OOO1OO1NCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s2s8;s3s6s7;s7;s7;s4s5s8;s11;s12;s11;s12;s1;s2;s14;s15;s16;s17;s20s22;s21s23;s18;s19;s7;s8;s9;s6;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2585707 0.1182535 0.0935549 -14.03666 -10.04803 -10.01313 -10.00536 -9.96146 -9.93650 -9.93103 -9.93032 -9.91821 -9.91679 -9.90516 -9.90459 -9.90327 -9.90290 -9.90270 -9.90254 -9.90074 -9.90030 -9.89779 -9.89546 -9.87925 -9.86772 -1.04729 -0.99159 -0.98642 -0.95981 -0.91811 -0.85933 -0.79792 -0.78090 -0.73857 -0.71427 -0.68508 -0.68080 -0.67845 -0.67620 -0.67381 -0.63223 -0.60268 -0.57416 -0.56122 -0.55832 -0.55294 -0.54365 -0.54362 -0.52665 -0.51981 -0.49363 -0.47285 -0.46603 -0.46343 -0.45770 -0.44837 -0.43961 -0.42407 -0.42003 -0.41212 -0.40994 -0.40160 -0.39716 -0.39562 -0.39083 -0.39007 -0.38185 -0.37703 -0.37377 -0.36404 -0.35581 -0.35288 -0.34932 -0.34546 -0.34076 -0.33178 -0.32941 -0.32425 -0.32391 -0.31293 -0.31042 -0.30311 -0.30134 -0.30045 -0.29603 -0.28745 -0.28224 -0.26770 -0.25824 -0.23946 -0.23421 -0.23088 -0.22568 -0.21761 -0.21432 -0.21216 -0.20156 -0.05680 -0.04457 -0.04206 -0.03850 -0.02838 -0.01174 0.02438 0.05373 0.06274 0.06867 0.08323 0.09229 0.09653 0.10011 0.10418 0.10630 0.11066 0.11493 0.11641 0.12061 0.12878 0.13033 0.13603 0.13867 0.14045 0.14308 0.15315 0.15709 0.15938 0.16065 0.16799 0.17434 0.17750 0.18436 0.18684 0.18928 0.19280 0.19552 0.19705 0.20127 0.20441 0.20990 0.21180 0.21746 0.22278 0.22990 0.23327 0.23405 0.23790 0.25185 0.25379 0.25833 0.26267 0.27326 0.27505 0.27899 0.28547 0.28689 0.28838 0.29276 0.29864 0.30278 0.30446 0.30549 0.31101 0.32247 0.33104 0.33344 0.33656 0.34159 0.34363 0.34796 0.35713 0.35971 0.36262 0.36694 0.37018 0.37297 0.37489 0.38213 0.38556 0.39055 0.39128 0.39615 0.40126 0.40904 0.41607 0.41826 0.42065 0.42596 0.42916 0.43408 0.44224 0.44772 0.45451 0.45940 0.46683 0.47134 0.48735 0.49329 0.49605 0.50525 0.50623 0.51804 0.52726 0.52896 0.53984 0.55081 0.56448 0.58614 0.59704 0.60225 0.61080 0.61330 0.62348 0.63792 0.64408 0.64622 0.65408 0.66757 0.67198 0.67757 0.68071 0.68477 0.70139 0.71020 0.72463 0.73990 0.75010 0.75732 0.77380 0.78994 0.81351 0.81736 0.83123 0.84732 0.85528 0.86728 0.87227 0.87470 0.88564 0.89498 0.90320 0.91076 0.91711 0.92404 0.93404 0.93835 0.94686 0.95381 0.97805 0.98673 1.00193 1.00435 1.01361 1.01947 1.02793 1.04672 1.04931 1.05473 1.05838 1.08066 1.08913 1.09895 1.10669 1.11384 1.12059 1.13651 1.14644 1.15098 1.15607 1.16428 1.19032 1.20619 1.21043 1.25286 1.27666 1.28595 1.29327 1.29603 1.31474 1.32487 1.34189 1.37467 1.44381 1.45926 1.50230 1.55651 1.57330 1.61784 1.69732 1.77613 1.78384 1.85981 22.27125 22.37955 22.38132 22.49946 22.50591 22.53241 22.54892 22.55165 22.56119 22.56851 22.57682 22.62615 22.64362 22.65081 22.65741 22.67181 22.69926 22.70357 22.71879 22.79054 22.81469 31.51354 41.45231 41.51747 41.55825 41.58263 41.60039 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 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-0.04795 -0.14935 0.00970 0.25990 0.23917 0.40452 0.23375 -0.01833 -0.41109 -0.24935 -0.08974 0.01588 0.33790 0.08028 0.07853 0.01677 0.00531 -0.06457 0.10580 -0.09121 0.02672 0.02325 -0.02065 -0.23999 0.20473 -0.08400 0.23670 -0.04031 -0.00383 0.33663 -0.02494 -0.05041 -0.22067 0.06733 -0.09420 -0.18386 -0.01945 -0.09658 0.19112 -0.29723 -0.06638 -0.35530 0.25781 0.16971 -0.07658 0.13923 0.11514 -0.14429 0.22532 -0.00454 0.05768 0.09300 0.19191 0.00388 -0.07275 -0.32932 -0.04888 -0.12844 -0.03351 -0.15878 -0.05033 -0.38985 -0.42522 -0.09973 0.15223 -0.08084 -0.00088 -0.00974 -0.00272 -0.00246 0.00621 0.00752 -0.00364 0.00435 0.00034 -0.00125 -0.00031 0.00184 0.00022 -0.00088 -0.00295 -0.00047 -0.00050 -0.00054 -0.00353 0.00038 -0.00069 0.00444 -0.02666 0.00738 0.00754 0.00319 0.00492 0.00027 -0.00012 0.00004 0.00016 -0.00002 0.00013 -0.00086 0.00005 0.00001 0.00175 0.00017 0.00025 0.00035 0.00004 -0.00006 -0.00002 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00004 0.00001 0.00009 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0.23470 -0.03657 -0.06792 0.18013 0.10992 0.11567 0.10393 -0.13846 0.14506 0.01649 0.18575 0.17713 -0.23615 -0.11155 -0.08478 -0.16803 -0.01537 0.20122 -0.13919 0.13520 -0.00581 0.16208 0.07729 -0.14886 0.33043 -0.02820 0.07839 0.10412 0.17138 -0.16155 -0.19214 0.01528 -0.10598 -0.08577 0.07035 -0.09319 0.07285 0.13019 -0.15461 -0.10771 -0.11858 0.02540 -0.31325 0.16176 -0.08587 0.23389 -0.16247 -0.03683 0.20516 0.06108 0.02730 -0.11809 -0.38361 0.13873 -0.14693 -0.19694 0.14821 0.00911 -0.03450 -0.00836 0.05653 -0.18324 -0.18670 0.16262 -0.08558 0.00169 0.10846 0.01889 -0.06617 -0.03271 0.02685 -0.04425 0.01001 0.14958 -0.04883 0.00001 -0.08240 0.01850 0.11263 -0.05946 0.00323 0.16957 0.15939 0.00153 -0.07632 -0.32431 -0.00911 0.16300 0.41844 0.34679 -1.03565 -0.50927 -0.68478 -0.70018 0.01655 0.89698 0.31890 0.50025 -0.13479 -0.64420 0.17417 -0.28819 0.02881 0.08125 0.11120 -0.22872 0.14672 -0.07458 -0.12427 -0.02702 0.01531 -0.41821 0.19021 -0.24398 0.16458 -0.32109 0.15635 -0.21445 0.08804 -0.04598 -0.33828 -0.00531 0.12721 -0.11105 0.11015 -0.35365 0.06460 0.03344 -0.07519 0.37480 0.34212 0.19445 -0.03241 -0.08582 0.07849 0.07309 -0.07136 -0.03932 0.06804 -0.10223 0.00490 0.05473 -0.25938 -0.18772 -0.21068 -0.00502 0.00705 0.08421 0.41112 0.30209 0.11781 -0.20453 0.19686 -0.00570 0.00404 0.00118 -0.00249 -0.02850 -0.01545 0.01423 -0.01410 -0.00286 0.00944 -0.00135 -0.08630 0.00104 0.01426 0.01858 0.00213 0.00760 0.00083 0.00511 -0.00097 0.00106 -0.00677 0.00525 0.00607 0.00056 -0.00257 -0.01214 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 1 2.0230 -1.8328 1.5006 3.1150 -163.7849 -156.9651 -142.7047 0.4933 5.8888 0.9363 -9.3000 -2.4802 11.7802 0.4933 5.8888 0.9363 39.1514 26.1865 50.3306 71.9203 23.3266 17.9273 13.4728 7.9501 -18.6208 0.6102 -9914.4591 -2829.7525 -2429.4078 -197.5108 951.3290 -230.3780 -736.6137 578.4660 -583.7383 -2027.3991 -2073.9856 -936.3992 -192.2087 236.8210 -136.8440 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.22839999999974 AuxInfo=1/0/N:26,27,18,19,24,25,20,22,21,23,14,16,15,17,11,12,7,8,10,13,9,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,25.1/rA:52OOO1OO1NCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s2s8;s3s6s7;s7;s7;s4s5s8;s11;s12;s11;s12;s1;s2;s14;s15;s16;s17;s20s22;s21s23;s18;s19;s7;s8;s9;s6;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2476802 0.1212349 0.0927949 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= 309 309 309 309 309 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 115123 LenC2= 18897 LenP2D= 57003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 8.96D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 305 306 306 306 306 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1243.94875240738 -1243.89424602701 0.054506380369 -1244.27944387472 -0.385197847702 -1244.22662438159 0.052819493125 -1244.45288387964 -0.226259498053 -1244.48823317616 -0.035349296516 -1244.48926053956 -0.001027363405 -1244.48973407367 -0.000473534103 -1244.48976858146 -0.000034507791 -1244.48978330629 -0.000014724827 -1244.48978997769 -0.000006671403 -1244.48978568319 0.000004294494 -1244.48979246397 -0.000006780774 -1244.48979269392 -0.000000229951 -1244.48979271138 -0.000000017462 -1244.48979271152 -0.000000000140 -1244.48979271173 -0.000000000207 -1244.48979271184 -0.000000000107 -1244.48979271 18 1.239737145474e+03 -7.937040290262e+03 2.937064458052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 939524096 MDV= 939313763 LenX= 939313763 LenY= 939210922 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. 7.95892491e-01 -7.21060290e-01 5.90364792e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003688666 -0.008432749 -0.006742036 -0.002207252 -0.008134106 0.022994018 -0.015548693 0.033619754 -0.059794457 0.015907684 -0.018516416 0.017138799 -0.043869825 0.053148740 -0.004761316 0.001691986 0.007173862 -0.006337476 -0.004279549 -0.004345755 0.011965639 0.009833829 0.008166054 -0.008747497 -0.007037308 0.005717251 -0.000808714 0.003837767 -0.033669483 0.065001798 -0.004138077 -0.003152208 0.004787039 -0.003488634 -0.000425219 0.006499056 0.032786363 -0.035886571 -0.002922597 0.000663170 -0.001574333 0.002427890 -0.003491170 0.009375745 -0.006655824 -0.005819363 0.001984525 -0.010639573 0.000481989 -0.001373174 0.002653806 -0.000862851 0.009415309 -0.006214493 -0.003336778 -0.002442621 0.001535879 0.007992220 0.000247868 0.007295068 -0.001251456 0.001628559 -0.008869445 -0.000611171 0.006529001 -0.006300220 0.005554946 -0.008957249 0.003341403 0.006833780 0.008405919 0.000435828 0.003583951 -0.007486504 -0.007128670 0.000425788 -0.002172704 -0.007635452 -0.006017171 0.007212095 0.005268572 -0.001172921 0.004873396 -0.010414333 0.005132589 -0.013081278 0.014947489 0.007265000 0.003242957 -0.001617936 0.002832770 0.000662143 0.000671947 -0.000651129 -0.004845631 0.003983604 0.000073163 -0.001030333 0.000193393 0.000095812 0.000212536 0.001399775 -0.000081385 -0.000259499 0.006227993 0.002501777 -0.005906044 -0.004072707 0.003515920 -0.004127765 -0.000157801 -0.003750019 0.001679444 -0.000713368 -0.004471627 0.005144792 -0.002584860 0.003477027 0.000345590 0.003507540 -0.000512087 0.000641124 -0.004434320 -0.000215661 0.003270741 -0.002927220 0.002239050 -0.004113696 0.001370795 0.003376125 0.003988402 0.000398619 0.001758066 -0.003641370 -0.003286371 -0.001360532 -0.003979255 0.002210688 0.000536617 0.004124217 0.000176618 0.004028679 -0.001913090 -0.004953826 -0.001151785 -0.005113617 -0.000118656 0.000841704 0.000637179 -0.001239523 -0.006564889 0.002265685 -0.002197541 -0.001687773 0.000867781 -0.004157022 0.065001798 0.011947586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1244.52005531154 -1244.52009863041 -0.000043318872 -1244.52015208593 -0.000053455524 -1244.52015016007 0.000001925868 -1244.52015501864 -0.000004858578 -1244.52015813591 -0.000003117266 -1244.52016002757 -0.000001891658 -1244.52016004864 -0.000000021069 -1244.52016004973 -0.000000001091 -1244.52016004978 -0.000000000050 -1244.52016004993 -0.000000000151 -1244.52016005 11 1.238415366619e+03 -7.882926887705e+03 2.910956505315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 939524096 MDV= 939313763 LenX= 939313763 LenY= 939210922 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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0.096915 0.100441 0.102592 0.104475 0.106591 0.118141 0.118910 0.127343 0.129384 0.131445 0.135379 0.135561 0.139245 0.143534 0.144680 0.154206 0.157884 0.160523 0.168292 0.174064 0.176727 0.178744 0.179887 0.181959 0.186057 0.190497 0.192478 0.195822 0.199534 0.200039 0.209045 0.214805 0.220465 0.225420 0.227426 0.231892 0.233872 0.246398 0.251976 0.254524 0.264596 0.267799 0.272916 0.277633 0.281185 0.283218 0.291885 0.293725 0.296320 0.299002 0.302105 0.312734 0.322703 0.325773 0.332790 0.335095 0.337259 0.347233 0.348501 0.352989 0.358407 0.361467 0.362340 0.365628 0.368875 0.371885 0.373231 0.379445 0.387019 0.390530 0.394913 0.400039 0.405414 0.414716 0.417124 0.419018 0.420359 0.429126 0.431634 0.435880 0.443043 0.446511 0.453034 0.465345 0.472957 0.473361 0.477979 0.480447 0.485971 0.496554 0.499527 0.502583 0.522511 0.532883 0.541287 0.549903 0.561478 0.581757 0.585941 0.591537 0.610614 0.618309 0.620444 0.625221 0.630919 0.634712 0.646487 0.667132 0.671079 0.677645 0.681563 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15.959714 15.959448 15.954973 15.955215 15.955583 15.954986 15.955912 15.956210 15.955761 15.955526 15.955138 15.956112 15.955747 15.954260 15.954268 15.956455 15.956565 2.507500 2.348093 2.794078 2.519589 2.653107 2.124588 1.475271 1.492882 1.580006 1.600885 1.595110 1.535218 1.602811 1.629508 1.618134 1.667245 1.813105 1.550040 1.651725 1.593315 1.424177 1.486144 1.494341 1.490023 1.532729 1.488160 1.000592 1.395278 1.420718 1.292705 1.418883 1.478513 2.320306 1.180463 1.320336 1.359031 1.072430 1.400842 1.602398 1.608834 1.325895 1.458953 1.236781 1.213947 1.622645 2.004369 1.523448 1.464804 1.655806 1.177740 1.493531 1.559636 1.151953 1.157993 1.194182 1.156913 1.320839 1.563103 1.586995 1.381553 2.362238 1.511569 2.113469 2.360932 1.947045 1.545730 1.827391 1.613823 1.200940 1.993695 1.449740 2.180325 2.377766 1.603553 1.380291 1.627366 1.417926 1.873941 1.560381 1.476397 1.951589 2.051138 1.159996 1.393657 1.539468 1.237287 1.286146 1.432293 1.375183 1.556655 1.755291 1.511048 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2.488873 2.715070 2.605023 2.734568 2.609378 2.800016 2.757963 2.744719 2.725050 2.950878 2.787671 2.829743 2.992663 2.855206 2.898705 2.909329 2.877133 2.893489 2.924980 2.834296 2.875006 2.925411 2.952379 3.015017 2.865229 2.952693 2.881964 2.904071 2.862815 2.749588 2.830674 2.808540 2.710233 2.741504 2.766276 2.775279 2.732324 2.731310 2.697473 2.697224 2.828791 2.728906 2.774452 2.914196 2.638772 2.760113 2.922036 2.745124 2.808416 2.819100 2.899968 3.040499 2.859417 2.848671 3.141937 2.983152 3.082440 4.159656 4.487040 5.157458 5.260203 5.252174 5.117583 57.410820 57.405353 57.401263 57.399915 57.395291 57.403989 57.409413 57.407979 57.406576 57.406830 57.405286 57.388221 57.384365 57.382790 57.396623 57.395408 57.398614 57.397190 57.393500 57.382467 57.384714 80.072040 105.854444 105.844628 105.843034 105.843950 105.843882 1.238415366619D+03 PT41534.600S 2017-12-15T08:30:41.000+01:00 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13232 0.85940 0.94081 0.90073 1.15772 1.31923 0.96745 0.37712 0.45501 0.15279 1.13229 0.85943 0.93813 0.89332 0.98782 1.25905 1.20599 0.15999 0.40897 0.41863 1.13239 0.85926 0.96271 0.85935 1.28100 1.05563 1.09096 0.41228 0.34698 0.26259 1.13228 0.85948 0.94695 0.87303 1.24034 1.23806 0.99495 0.47613 0.47204 0.20904 1.13245 0.85919 0.97371 0.83845 1.05271 1.05451 1.30476 0.29693 0.25662 0.43105 1.15918 0.83107 0.82160 0.74651 0.94658 1.13302 1.02510 0.13527 0.42598 0.21116 1.17420 0.81386 0.71074 0.78542 0.87041 0.89493 0.90969 0.10199 0.11901 0.19920 1.17432 0.81395 0.73138 0.63642 0.78621 0.90769 0.92119 0.00348 0.09418 0.13622 1.17456 0.81393 0.76858 0.49585 0.81274 0.93969 0.73611 0.05056 0.18592 0.04834 1.17450 0.81394 0.78635 0.27072 0.90784 0.76226 0.83027 0.04824 0.10656 0.02529 1.17437 0.81389 0.75597 0.36256 0.85162 0.86597 0.87918 -0.01320 -0.11444 -0.09319 1.17437 0.81388 0.75608 0.36413 0.80844 0.87477 0.91344 0.12864 -0.08913 -0.26008 1.17459 0.81385 0.81006 0.21022 0.78023 0.81460 0.86303 0.12475 0.12729 0.08842 1.17436 0.81402 0.75243 0.53229 0.86125 0.89745 0.87331 0.14364 0.18301 0.20777 1.17434 0.81398 0.75245 0.54853 0.80260 0.91534 0.91657 0.21433 0.18214 0.03369 1.17434 0.81398 0.75229 0.54884 0.87740 0.87788 0.87964 0.17728 0.05283 0.20718 1.17436 0.81403 0.75260 0.53077 0.80545 0.88783 0.93890 0.21051 0.11243 0.21398 1.17439 0.81418 0.74894 0.60248 0.84683 0.94249 0.80879 0.08756 0.16824 0.00772 1.17442 0.81416 0.75104 0.59516 0.78499 0.88579 0.91437 0.07886 0.15365 0.08722 1.17438 0.81411 0.75556 0.51174 0.86559 0.88156 0.87503 0.17633 0.02857 0.14681 1.17438 0.81408 0.75506 0.51817 0.79025 0.88652 0.94557 0.18478 0.02149 0.16257 1.17438 0.81408 0.75499 0.52043 0.85309 0.89664 0.87202 0.07430 0.15179 0.13840 1.17438 0.81412 0.75543 0.51244 0.79820 0.90086 0.92322 0.22323 0.16480 -0.03605 1.17439 0.81414 0.75529 0.52534 0.86511 0.89497 0.86183 0.15403 0.14056 0.06266 1.17438 0.81414 0.75518 0.52560 0.79802 0.89584 0.92818 0.20332 0.10969 0.04420 1.17420 0.81431 0.72694 0.68040 0.90817 0.93334 0.88845 0.19407 0.22994 0.15047 1.17419 0.81432 0.72644 0.68430 0.91642 0.93344 0.88378 0.19682 0.22411 0.15845 0.50986 0.29527 0.48706 0.20692 0.51509 0.24517 0.48790 0.17821 0.52108 0.25177 0.51144 0.22177 0.51116 0.21425 0.52101 0.25009 0.51172 0.22915 0.51909 0.29355 0.51648 0.26055 0.51701 0.26275 0.51971 0.25267 0.51933 0.24983 0.51925 0.25080 0.51962 0.25193 0.51951 0.24833 0.51944 0.24790 0.51172 0.26248 0.51024 0.25970 0.51201 0.27944 0.51029 0.26373 0.50997 0.22931 0.51280 0.28241 0.46807 0.14246 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.262584 -0.263611 -0.263158 -0.442307 -0.200382 -0.435472 -0.579445 -0.205048 -0.026280 0.274031 0.517240 0.515471 0.192956 -0.439538 -0.353973 -0.361672 -0.440844 -0.201606 -0.239654 -0.229687 -0.252889 -0.250116 -0.230640 -0.248314 -0.248568 -0.700298 -0.712280 0.194870 0.306020 0.239734 0.333888 0.227151 0.266787 0.274588 0.228900 0.259134 0.187362 0.222970 0.220237 0.227615 0.230836 0.229956 0.228453 0.232166 0.232654 0.225804 0.230058 0.208543 0.225972 0.260721 0.204786 0.389463 0.00000 -14.03863 -10.05360 -10.00777 -10.00776 -9.96609 -9.94675 -9.93719 -9.93059 -9.92003 -9.91692 -9.90757 -9.90709 -9.90547 -9.90419 -9.90337 -9.90297 -9.90158 -9.90050 -9.89951 -9.89446 -9.88474 -9.88414 -1.03241 -0.97169 -0.95439 -0.95279 -0.91251 -0.85861 -0.78553 -0.77009 -0.73350 -0.71357 -0.68423 -0.67919 -0.67376 -0.67069 -0.66841 -0.62798 -0.60215 -0.57780 -0.55786 -0.55189 -0.54992 -0.53880 -0.53748 -0.53030 -0.51652 -0.49036 -0.46452 -0.46339 -0.45861 -0.44863 -0.44202 -0.43790 -0.42608 -0.41166 -0.41083 -0.40840 -0.40352 -0.39360 -0.39043 -0.38709 -0.38225 -0.37414 -0.37267 -0.36726 -0.36141 -0.35870 -0.34998 -0.34209 -0.33866 -0.33702 -0.33510 -0.32788 -0.32351 -0.31699 -0.31655 -0.31082 -0.30730 -0.29952 -0.29750 -0.29520 -0.29227 -0.29178 -0.26393 -0.25485 -0.23141 -0.23106 -0.22580 -0.22524 -0.22044 -0.21340 -0.21106 -0.20419 -0.07031 -0.04639 -0.04069 -0.03600 -0.02970 -0.01265 0.02025 0.05195 0.05935 0.06834 0.08653 0.08710 0.09320 0.09691 0.10044 0.10259 0.10448 0.10659 0.11814 0.11891 0.12734 0.12938 0.13144 0.13538 0.13556 0.13924 0.14353 0.14468 0.15421 0.15788 0.16052 0.16829 0.17406 0.17673 0.17874 0.17989 0.18196 0.18606 0.19050 0.19248 0.19582 0.19953 0.20004 0.20904 0.21481 0.22046 0.22542 0.22743 0.23189 0.23387 0.24640 0.25198 0.25452 0.26460 0.26780 0.27292 0.27763 0.28118 0.28322 0.29188 0.29372 0.29632 0.29900 0.30211 0.31273 0.32270 0.32577 0.33279 0.33510 0.33726 0.34723 0.34850 0.35299 0.35841 0.36147 0.36234 0.36563 0.36887 0.37188 0.37323 0.37945 0.38702 0.39053 0.39491 0.40004 0.40541 0.41472 0.41712 0.41902 0.42036 0.42913 0.43163 0.43588 0.44304 0.44651 0.45303 0.46535 0.47296 0.47336 0.47798 0.48045 0.48597 0.49655 0.49953 0.50258 0.52251 0.53288 0.54129 0.54990 0.56148 0.58176 0.58594 0.59154 0.61061 0.61831 0.62044 0.62522 0.63092 0.63471 0.64649 0.66713 0.67108 0.67765 0.68156 0.69899 0.70544 0.71844 0.72656 0.73176 0.75337 0.77041 0.77987 0.80108 0.81518 0.82267 0.83043 0.85234 0.85600 0.86028 0.86763 0.87463 0.88630 0.89243 0.91030 0.91471 0.91738 0.92526 0.92856 0.94164 0.94402 0.95615 0.98948 0.99573 0.99947 1.00900 1.02632 1.04155 1.04489 1.05915 1.06426 1.07355 1.07593 1.08136 1.09032 1.09295 1.10610 1.11552 1.12355 1.12706 1.13438 1.14697 1.15059 1.15941 1.16419 1.19936 1.20447 1.23263 1.25444 1.27690 1.29829 1.30790 1.32315 1.33680 1.35723 1.40445 1.45781 1.49803 1.51838 1.57342 1.60046 1.67321 1.73533 1.76220 1.84393 22.27346 22.38019 22.38600 22.49363 22.49828 22.51574 22.54695 22.55649 22.56135 22.56417 22.57449 22.60757 22.63401 22.64119 22.64466 22.66396 22.69197 22.69395 22.71545 22.77440 22.79743 31.51073 41.43534 41.51086 41.54252 41.56504 41.57711 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82734 -18.78385 -18.77256 -18.76933 -18.73777 -14.03863 -10.05360 -10.00777 -10.00776 -9.96609 -9.94675 -9.93719 -9.93059 -9.92003 -9.91692 -9.90757 -9.90709 -9.90547 -9.90419 -9.90337 -9.90297 -9.90158 -9.90050 -9.89951 -9.89446 -9.88474 -9.88414 -1.03241 -0.97169 -0.95439 -0.95279 -0.91251 -0.85861 -0.78553 -0.77009 -0.73350 -0.71357 -0.68423 -0.67919 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13239 0.85933 0.94397 0.92167 1.30218 1.06829 1.04413 0.45601 0.27992 0.24796 1.13241 0.85932 0.94658 0.90768 0.99553 1.18526 1.22599 0.21810 0.36793 0.41544 1.13250 0.85919 0.96987 0.86851 1.25676 1.03768 1.08926 0.41450 0.32091 0.32335 1.13235 0.85940 0.95149 0.88871 1.23561 1.21271 0.99984 0.48064 0.45685 0.22037 1.13255 0.85912 0.97945 0.85375 1.02848 1.04299 1.30032 0.31134 0.27026 0.43010 1.15916 0.83109 0.82266 0.72649 0.94998 1.11583 1.04708 0.13538 0.36638 0.24024 1.17423 0.81386 0.71093 0.78879 0.86480 0.88967 0.90328 0.10652 0.12881 0.18067 1.17427 0.81398 0.73030 0.63428 0.78550 0.93450 0.91208 0.00343 0.12941 0.09105 1.17459 0.81395 0.76410 0.50138 0.75779 0.92750 0.78726 0.08818 0.11149 0.09462 1.17456 0.81397 0.78736 0.27755 0.89401 0.77711 0.79747 0.06437 0.08662 0.06059 1.17442 0.81394 0.75426 0.40220 0.87212 0.87608 0.82424 -0.10382 -0.15956 0.05912 1.17442 0.81389 0.75567 0.38955 0.78059 0.89331 0.89650 0.18710 -0.16998 -0.24144 1.17469 0.81385 0.80791 0.25728 0.75786 0.78827 0.86924 0.13401 0.10992 0.09505 1.17439 0.81404 0.75175 0.54950 0.88781 0.90212 0.82201 0.09246 0.19531 0.23372 1.17438 0.81399 0.75368 0.56333 0.76223 0.94340 0.90753 0.21568 0.18891 0.01882 1.17438 0.81401 0.75256 0.56835 0.92404 0.87850 0.81287 0.16721 0.05607 0.22967 1.17439 0.81406 0.75171 0.54815 0.77723 0.90490 0.93011 0.24847 0.09318 0.20124 1.17444 0.81419 0.74831 0.59643 0.94954 0.71664 0.90806 0.16373 0.06265 0.06845 1.17441 0.81422 0.74474 0.61532 0.85833 0.83174 0.89328 0.04378 0.11317 0.15027 1.17442 0.81414 0.75513 0.52295 0.90302 0.88533 0.81584 0.15096 0.01432 0.19222 1.17442 0.81412 0.75533 0.52695 0.76058 0.90504 0.93805 0.23705 -0.01698 0.14215 1.17442 0.81411 0.75463 0.53092 0.88636 0.90531 0.81130 0.00462 0.16553 0.19196 1.17442 0.81415 0.75482 0.52258 0.76662 0.92518 0.91266 0.24367 0.15598 -0.04148 1.17442 0.81417 0.75512 0.53578 0.89982 0.89488 0.80791 0.11088 0.10059 0.15034 1.17442 0.81417 0.75476 0.53844 0.76502 0.91324 0.92414 0.23572 0.05848 0.07088 1.17422 0.81434 0.72622 0.68689 0.93318 0.92294 0.86281 0.22889 0.20340 0.12831 1.17423 0.81434 0.72642 0.68561 0.86244 0.92289 0.93060 0.12218 0.21513 0.23173 0.51748 0.29119 0.50024 0.18239 0.51520 0.26534 0.49078 0.18863 0.51701 0.26388 0.51229 0.23140 0.50961 0.20386 0.51717 0.26303 0.51569 0.29283 0.51480 0.27223 0.51525 0.25469 0.51298 0.26016 0.51636 0.26081 0.51589 0.25810 0.51619 0.25915 0.51636 0.25926 0.51608 0.25678 0.51595 0.25559 0.50860 0.26426 0.50700 0.24398 0.50808 0.29094 0.50945 0.27106 0.50869 0.26131 0.50765 0.28435 0.47023 0.14034 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.255848 -0.254249 -0.272529 -0.437971 -0.208348 -0.394276 -0.561561 -0.208793 -0.020859 0.266393 0.487001 0.520370 0.191918 -0.423115 -0.341954 -0.377668 -0.443448 -0.202442 -0.239264 -0.228327 -0.236716 -0.239159 -0.228598 -0.243905 -0.249270 -0.681191 -0.685575 0.191323 0.317371 0.219459 0.320592 0.219103 0.256305 0.286532 0.219798 0.191479 0.212971 0.230061 0.226858 0.222830 0.226007 0.224653 0.224378 0.227146 0.228453 0.227142 0.249018 0.200980 0.219493 0.230002 0.208002 0.389425 0.00000 2.02893404e-01 -1.43886864e+00 6.08987059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5157 -3.6572 1.5479 4.0047 -156.3796 -153.6033 -145.2750 4.7537 8.2065 -1.8345 -4.6270 -1.8507 6.4776 4.7537 8.2065 -1.8345 13.3307 -33.4786 41.8691 44.2910 12.4486 -3.6242 5.9140 -20.9078 -36.4068 0.5093 -9230.8336 -3072.9344 -2396.2552 -580.4003 1181.9338 -597.8760 -722.1875 644.5148 -621.6833 -2020.0921 -2144.7139 -1047.4136 -240.5664 281.7202 -255.5080 0 -1244.52016 9.229E-9 1.326E-5 -3.4400329,-1.3759289,4.8159618,3.5342623,6.1013454,-1.36388 C01 [X(C21H25N1O5)] 0.2028934 -1.4388686 0.6089871 @ 0.000029459 0.000046311 -0.000033406 0.000052182 -0.000007813 -0.000020219 0.000007087 -0.000005804 0.000006748 0.000002938 -0.000003711 0.000004756 0.000001774 -0.000006352 0.000001637 0.000007827 -0.000012405 -0.000006162 -0.000014117 -0.000028568 -0.000017754 0.000026464 -0.000011459 -0.000046103 -0.000082471 -0.000015889 0.000062744 -0.000015668 0.000013080 -0.000010284 0.000005909 0.000011390 0.000000240 0.000004492 0.000002982 0.000018378 -0.000016415 0.000013441 0.000012578 0.000002370 0.000000676 -0.000000441 -0.000000207 0.000006537 0.000001361 -0.000002757 -0.000009810 0.000000947 -0.000002173 -0.000004888 -0.000005176 -0.000006651 -0.000023871 0.000002634 0.000004920 0.000013901 0.000003860 0.000000876 -0.000003682 -0.000001226 -0.000000724 -0.000002954 -0.000001999 0.000000045 0.000000577 -0.000002058 -0.000000608 -0.000000397 0.000003599 0.000001490 -0.000000642 -0.000002089 -0.000001614 0.000002086 -0.000000958 -0.000019723 0.000008881 0.000012061 0.000002997 -0.000001597 0.000000197 0.000005554 0.000002985 -0.000001821 0.000005564 0.000003397 0.000006454 0.000005946 0.000007142 0.000001448 -0.000007002 0.000008953 0.000013294 -0.000000887 -0.000001833 -0.000000800 -0.000003000 0.000001949 -0.000000294 -0.000003906 -0.000000012 -0.000002331 -0.000000920 -0.000000778 0.000000365 0.000004426 0.000000851 -0.000003515 -0.000003090 0.000005708 0.000001453 -0.000003064 -0.000000276 0.000000159 0.000001929 -0.000005985 0.000001591 0.000001650 -0.000001610 -0.000001766 -0.000001535 -0.000000139 -0.000000791 0.000000827 -0.000001438 -0.000001951 -0.000000177 -0.000002311 -0.000001907 0.000002127 -0.000001794 -0.000001822 -0.000001437 -0.000002168 -0.000000480 0.000001192 -0.000001192 -0.000001628 0.000005036 0.000000163 0.000006900 0.000001624 -0.000000736 0.000000586 -0.000003015 0.000003944 -0.000001628 0.000004490 0.000001063 0.000005492 -0.000001516 0.000004049 0.000002323 0.000001482 0.000000045 -0.000003200 346.22839999999974 AuxInfo=1/0/N:26,27,18,19,24,25,20,22,21,23,14,16,15,17,11,12,7,8,10,13,9,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,25.1/rA:52OOO1OO1NCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s2s8;s3s6s7;s7;s7;s4s5s8;s11;s12;s11;s12;s1;s2;s14;s15;s16;s17;s20s22;s21s23;s18;s19;s7;s8;s9;s6;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000232872 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H25NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.22839999999974 0 1 AuxInfo=1/0/N:26,27,18,19,24,25,20,22,21,23,14,16,15,17,11,12,7,8,10,13,9,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,25.1/rA:52OOO1OO1NCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s2s8;s3s6s7;s7;s7;s4s5s8;s11;s12;s11;s12;s1;s2;s14;s15;s16;s17;s20s22;s21s23;s18;s19;s7;s8;s9;s6;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27723.inp" -scrdir="/scratch/" chk=000232872-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 000232872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000049 0.104897 0.024015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.597718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2489.0348406446 320 748 320 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 52 52 52 1.00e+00 60 F C21H25NO5 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 0 346.22839999999974 AuxInfo=1/0/N:26,27,18,19,24,25,20,22,21,23,14,16,15,17,11,12,7,8,10,13,9,6,3,4,5,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,23.1,25.1/rA:52OOO1OO1NCCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s1s2s8;s3s6s7;s7;s7;s4s5s8;s11;s12;s11;s12;s1;s2;s14;s15;s16;s17;s20s22;s21s23;s18;s19;s7;s8;s9;s6;s14;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2476802 0.1212349 0.0927949 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= 22578 NPrTT= 115123 LenC2= 18897 LenP2D= 57003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 8.96D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 305 305 305 306 306 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1243.98627765769 -1243.81368871883 0.172588938857 -1244.26230341305 -0.448614694216 -1244.36678341294 -0.104479999897 -1244.51020673593 -0.143423322987 -1244.51771734554 -0.007510609606 -1244.51952189868 -0.001804553146 -1244.51997368382 -0.000451785143 -1244.51999694279 -0.000023258970 -1244.52012585576 -0.000128912964 -1244.52013227032 -0.000006414565 -1244.52012861901 0.000003651315 -1244.52013349519 -0.000004876179 -1244.52013359490 -0.000000099708 -1244.52013359786 -0.000000002969 -1244.52013359810 -0.000000000237 -1244.52013359817 -0.000000000072 -1244.52013359819 -0.000000000020 -1244.52013360 18 1.238415644811e+03 -7.882927519254e+03 2.910956900200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330226 IEndB= 330226 NGot= 939524096 MDV= 939313231 LenX= 939313231 LenY= 939210390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523252 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= 710000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 4.34D+02 6.40D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 1.51D+02 1.88D+00. 156 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 3.55D-01 5.62D-02. 156 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 1.07D-04 7.10D-04. 101 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 2.13D-08 1.27D-05. 8 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 3.18D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 1.72D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 736 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.353 7.629 256.949 -2.723 7.217 223.599 368.413 8.199 415.375 -5.826 26.369 507.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10131.600S 2017-12-15T09:13:33.000+01:00 -18.82735 -18.78385 -18.77254 -18.76933 -18.73775 -14.03864 -10.05360 -10.00776 -10.00776 -9.96609 -9.94675 -9.93719 -9.93059 -9.92002 -9.91689 -9.90757 -9.90710 -9.90547 -9.90420 -9.90335 -9.90296 -9.90157 -9.90049 -9.89951 -9.89443 -9.88474 -9.88414 -1.03241 -0.97168 -0.95439 -0.95279 -0.91250 -0.85861 -0.78553 -0.77010 -0.73350 -0.71357 -0.68423 -0.67919 -0.67376 -0.67068 -0.66840 -0.62798 -0.60215 -0.57780 -0.55786 -0.55189 -0.54991 -0.53880 -0.53748 -0.53030 -0.51651 -0.49036 -0.46453 -0.46339 -0.45861 -0.44863 -0.44202 -0.43790 -0.42609 -0.41166 -0.41083 -0.40840 -0.40352 -0.39359 -0.39043 -0.38709 -0.38225 -0.37413 -0.37267 -0.36726 -0.36140 -0.35869 -0.34998 -0.34209 -0.33866 -0.33702 -0.33509 -0.32787 -0.32351 -0.31698 -0.31655 -0.31081 -0.30730 -0.29952 -0.29749 -0.29519 -0.29227 -0.29178 -0.26393 -0.25485 -0.23141 -0.23106 -0.22579 -0.22523 -0.22043 -0.21340 -0.21106 -0.20418 -0.07031 -0.04640 -0.04068 -0.03599 -0.02970 -0.01265 0.02025 0.05196 0.05936 0.06834 0.08653 0.08710 0.09321 0.09692 0.10043 0.10259 0.10447 0.10658 0.11814 0.11891 0.12735 0.12939 0.13145 0.13539 0.13556 0.13925 0.14351 0.14468 0.15420 0.15788 0.16052 0.16829 0.17406 0.17671 0.17875 0.17989 0.18196 0.18607 0.19049 0.19248 0.19582 0.19957 0.20004 0.20905 0.21481 0.22045 0.22542 0.22742 0.23188 0.23387 0.24637 0.25200 0.25454 0.26458 0.26781 0.27289 0.27766 0.28118 0.28330 0.29192 0.29370 0.29633 0.29899 0.30212 0.31275 0.32272 0.32583 0.33277 0.33510 0.33724 0.34721 0.34846 0.35299 0.35840 0.36148 0.36237 0.36562 0.36888 0.37188 0.37324 0.37944 0.38702 0.39049 0.39493 0.40007 0.40541 0.41473 0.41713 0.41908 0.42040 0.42912 0.43160 0.43588 0.44304 0.44651 0.45307 0.46534 0.47296 0.47336 0.47797 0.48044 0.48599 0.49656 0.49952 0.50261 0.52254 0.53290 0.54127 0.55000 0.56149 0.58175 0.58594 0.59155 0.61064 0.61832 0.62045 0.62523 0.63094 0.63479 0.64648 0.66714 0.67103 0.67761 0.68154 0.69900 0.70544 0.71845 0.72656 0.73176 0.75340 0.77041 0.77989 0.80106 0.81515 0.82270 0.83045 0.85234 0.85600 0.86029 0.86757 0.87462 0.88632 0.89244 0.91031 0.91472 0.91738 0.92525 0.92854 0.94164 0.94404 0.95615 0.98950 0.99573 0.99948 1.00900 1.02633 1.04156 1.04488 1.05916 1.06427 1.07356 1.07594 1.08135 1.09032 1.09295 1.10610 1.11550 1.12354 1.12708 1.13441 1.14699 1.15060 1.15941 1.16417 1.19934 1.20448 1.23264 1.25444 1.27691 1.29829 1.30790 1.32317 1.33680 1.35724 1.40444 1.45780 1.49802 1.51838 1.57340 1.60043 1.67321 1.73533 1.76220 1.84391 22.27347 22.38019 22.38599 22.49363 22.49828 22.51574 22.54695 22.55649 22.56135 22.56418 22.57450 22.60757 22.63401 22.64119 22.64467 22.66397 22.69197 22.69396 22.71546 22.77440 22.79744 31.51072 41.43534 41.51086 41.54254 41.56505 41.57712 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.255935 -0.254206 -0.272579 -0.437949 -0.208319 -0.394173 -0.561356 -0.208733 -0.020767 0.266266 0.487479 0.520205 0.191926 -0.423255 -0.342199 -0.377962 -0.443330 -0.202219 -0.239393 -0.228330 -0.236674 -0.239226 -0.228529 -0.243921 -0.249277 -0.681324 -0.685586 0.191246 0.317286 0.219392 0.320618 0.219169 0.256365 0.286541 0.219766 0.191413 0.212927 0.230085 0.226900 0.222850 0.226021 0.224679 0.224339 0.227159 0.228457 0.227160 0.249053 0.200982 0.219509 0.230008 0.208014 0.389429 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 O N C C C C C C C C C C C C C C C C C C C C C -0.255935 -0.254206 -0.272579 -0.048519 -0.208319 -0.073556 -0.370109 0.108553 0.198624 0.266266 0.487479 0.520205 0.191926 -0.204086 -0.085835 -0.091421 -0.223564 0.202120 0.217592 -0.005480 -0.010654 -0.014547 -0.004190 -0.016762 -0.020820 -0.004129 -0.028055 0.00000 1.52645585e-01 6.51611324e-01 1.42639819e+00 2.54352823e+02 7.62913629e+00 2.56949468e+02 -2.72327829e+00 7.21687299e+00 2.23599291e+02 -9.0423 -4.9741 -1.3576 0.0004 0.0005 0.0005 4.4637 12.3332 20.5419 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.1904 11.7617 20.3140 27.0593 32.4128 39.4466 45.1667 52.5604 56.4443 64.0051 71.4592 88.0712 107.6710 115.7435 124.8534 149.6793 185.8129 194.2010 202.7835 226.5075 242.3704 245.5450 255.1261 268.6229 276.5441 285.8667 316.8901 333.5107 353.5948 400.5833 403.5351 405.1680 458.6047 475.4243 494.6912 524.3201 545.3779 569.1124 590.9103 598.8668 614.8733 615.2678 630.0215 657.2581 695.0008 704.3626 708.1261 714.4586 733.5395 754.7676 775.8275 790.1566 811.0265 820.8427 824.1271 836.7881 843.9894 857.1447 859.0937 873.7625 911.7018 928.4444 951.4715 968.3353 975.2449 982.4480 989.3777 990.9957 991.7757 1000.9081 1003.9128 1024.7067 1027.0843 1029.5618 1043.5917 1053.2558 1077.3491 1086.7359 1090.4987 1099.2808 1111.8375 1122.8716 1137.0283 1141.7680 1169.4319 1171.2269 1175.3150 1187.6193 1192.4425 1193.8047 1199.5893 1233.9954 1248.7264 1255.6600 1258.3896 1284.0060 1287.7333 1307.6716 1317.9223 1333.6793 1335.0856 1350.7297 1366.6762 1373.4672 1383.0732 1384.8094 1394.9308 1399.6857 1439.9118 1441.9480 1460.2554 1460.6123 1474.3732 1477.7595 1478.1784 1481.8998 1484.5360 1491.2071 1496.7590 1590.9131 1592.4790 1606.2279 1611.5807 1620.3798 1682.5700 2948.9283 2979.9252 2983.1411 2991.8278 2993.6015 2994.4780 3014.6518 3045.3132 3074.7251 3089.1462 3090.9112 3099.9811 3102.4345 3109.8784 3111.3509 3125.4282 3126.5665 3138.4133 3139.6051 3154.2245 3155.9226 3164.7536 3168.3598 3527.4313 3556.4760 3.8621 5.1425 4.7972 4.2386 4.1013 5.2224 2.6956 3.1120 2.5801 7.6765 4.5760 4.0780 4.3770 2.9590 5.6155 3.9479 3.6408 3.3213 4.7690 2.8986 1.3926 4.0919 1.4967 4.5856 4.8017 6.1278 5.8848 4.8974 4.1998 2.7882 3.8513 2.9389 4.2871 3.4997 3.4327 4.3105 3.9160 1.5784 2.7408 1.4602 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