Gaussian 09 GINC-KIMIK2071 CBGUSER 000271902 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2329999999998 0 1 AuxInfo=1/0/N:12,11,26,24,8,7,15,16,13,14,19,20,17,18,23,25,10,9,22,21,6,5,4,2,3,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:54OOOO1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s1s17s18;s2s19s20;s1s3;s2;s3s4;s25;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24452.inp" -scrdir="/scratch/" chk=000271902.chk nprocshared=4 mem=3GB #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 000271902 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 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 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 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 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 (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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 23 24 24 24 25 26 26 26 21 23 22 24 23 25 25 6 7 9 27 8 10 28 11 29 30 12 31 32 13 14 15 16 33 34 35 36 37 38 17 39 18 40 19 41 20 42 21 43 21 44 22 45 22 46 47 48 49 50 51 26 52 53 54 1.3937 1.4172 1.3808 1.4466 1.4481 1.3826 1.2084 1.5578 1.5456 1.5144 1.1192 1.5457 1.5142 1.1195 1.5257 1.107 1.1107 1.5257 1.1068 1.1107 1.4018 1.4074 1.3997 1.409 1.098 1.0954 1.0955 1.0982 1.0953 1.0954 1.3983 1.0899 1.3919 1.0897 1.3997 1.0895 1.3895 1.0901 1.3952 1.0915 1.406 1.0872 1.3982 1.0836 1.4101 1.087 1.1003 1.1064 1.0935 1.0937 1.0977 1.4854 1.103 1.1014 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 23 6 6 6 7 7 9 5 5 5 8 8 10 5 5 5 11 11 29 6 6 6 12 12 31 5 5 13 6 6 15 7 7 7 33 33 34 8 8 8 36 36 37 9 9 17 9 9 18 10 10 19 10 10 20 13 13 21 14 14 21 15 15 22 16 16 22 1 1 17 2 2 19 1 1 1 3 3 47 2 2 2 49 49 50 3 3 4 25 25 25 52 52 53 1 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 23 24 25 7 9 27 9 27 27 8 10 28 10 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 14 14 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 18 40 40 19 41 41 20 42 42 21 43 43 21 44 44 22 45 45 22 46 46 17 18 18 19 20 20 3 47 48 47 48 48 49 50 51 50 51 51 4 26 26 52 53 54 53 54 54 120.8032 117.7379 120.0535 111.1421 110.7199 107.7186 110.3446 107.8249 108.9846 111.0777 110.711 107.7436 110.4997 107.7498 108.9476 112.0212 110.1232 109.3409 109.8055 109.6713 105.6805 111.9799 110.1439 109.3511 109.7962 109.6634 105.7125 121.1917 119.5606 119.2467 121.3189 119.5111 119.1694 111.2955 111.8381 111.2106 107.2837 107.4362 107.5515 111.2761 111.2553 111.8373 107.4468 107.2337 107.5647 121.1007 119.9946 118.9047 120.8448 119.8746 119.2801 121.1723 119.9093 118.9184 120.9148 119.761 119.3238 118.2076 119.8573 121.9335 118.3809 121.8245 119.794 118.393 119.9013 121.7056 118.6339 121.8235 119.5419 125.622 112.1557 122.2183 125.6931 112.5902 121.7163 106.5217 114.2009 102.9399 111.7259 103.4342 116.8665 110.3561 110.3567 101.8301 111.9227 110.9857 110.9582 121.2859 108.9922 129.7072 110.5274 111.0593 112.4031 107.2065 107.2918 108.1333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 21 24 24 22 22 22 25 25 25 23 23 7 7 7 9 9 9 27 27 27 6 6 6 9 9 9 27 27 27 6 6 7 7 27 27 5 5 5 10 10 10 28 28 28 5 5 8 8 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 5 5 14 14 5 5 13 13 6 6 16 16 6 6 15 15 9 9 39 39 9 9 40 40 10 10 41 41 10 10 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 3 3 3 4 4 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 25 25 25 25 25 25 21 21 23 23 23 22 22 24 24 24 23 23 23 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 26 26 17 18 3 47 48 19 20 49 50 51 1 47 48 4 26 8 10 28 8 10 28 8 10 28 11 29 30 11 29 30 11 29 30 13 14 13 14 13 14 12 31 32 12 31 32 12 31 32 15 16 15 16 15 16 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 17 39 17 39 18 40 18 40 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 22 45 22 45 22 46 22 46 1 18 1 18 1 17 1 17 2 20 2 20 2 19 2 19 52 53 54 52 53 54 -0.5471 -179.8338 -88.8935 34.9293 162.6369 1.3694 -178.8558 -62.6112 61.6118 179.4846 108.4695 -16.8745 -143.4111 5.6875 -175.5818 62.8946 -173.9463 -54.904 -174.0935 -50.9344 68.1079 -55.0164 68.1427 -172.815 -169.6189 67.8709 -47.8296 67.1538 -55.3564 -171.0569 -51.7722 -174.2825 70.017 -60.9244 119.4351 62.5483 -117.0922 -179.2342 1.1253 -169.9918 67.5237 -48.233 66.7278 -55.7567 -171.5134 -52.1969 -174.6814 69.5619 -62.1306 118.1453 61.3623 -118.3619 179.5571 -0.1671 -58.3202 61.6623 -178.0722 64.3705 -175.647 -55.3815 -179.9198 -59.9373 60.3281 -58.2582 -178.0406 61.6467 64.4239 -55.3584 -175.6711 -179.8377 60.38 -59.9327 -179.7292 0.2622 -0.0875 179.9039 179.6471 -0.5985 -0.0005 179.754 -179.5677 0.4274 0.1573 -179.8475 179.509 -0.7324 -0.2211 179.5375 -0.0535 179.495 179.955 -0.4965 0.2238 179.9388 -179.5321 0.1829 -0.0497 -179.9269 179.9551 0.0779 0.1741 179.88 -179.5856 0.1203 -178.929 0.29 1.5324 -179.2486 178.9394 -0.3752 -0.7816 179.9038 179.7576 0.002 -0.3675 179.8769 -179.849 -0.064 0.4382 -179.7768 114.1185 -127.0225 -5.7264 -67.2914 51.5676 172.8636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 324 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 54 54 54 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= 114156 LenC2= 18798 LenP2D= 57145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.57D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00265 0.00311 0.00371 0.00388 0.00426 0.00443 0.00601 0.00641 0.00982 0.01077 0.01425 0.01538 0.01873 0.01946 0.02001 0.02025 0.02048 0.02063 0.02068 0.02074 0.02089 0.02095 0.02096 0.02102 0.02103 0.02128 0.02143 0.02210 0.02230 0.02528 0.03146 0.03506 0.03589 0.03650 0.03664 0.04722 0.04799 0.04842 0.05230 0.05374 0.05507 0.05510 0.05569 0.05589 0.05791 0.05985 0.07402 0.07758 0.08462 0.08577 0.09492 0.09911 0.10593 0.10653 0.11754 0.12009 0.12318 0.14411 0.15082 0.15631 0.15817 0.15967 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16003 0.16005 0.16008 0.16015 0.16015 0.16029 0.16107 0.16197 0.16263 0.16377 0.16662 0.17819 0.18275 0.21332 0.21976 0.22008 0.22757 0.22949 0.23121 0.23376 0.23912 0.24142 0.24398 0.24550 0.24966 0.25096 0.25238 0.25416 0.25725 0.27200 0.28149 0.28508 0.29142 0.29680 0.30058 0.30323 0.30963 0.31341 0.31653 0.31788 0.32488 0.32541 0.32925 0.32987 0.33086 0.33295 0.33350 0.33571 0.33738 0.33939 0.33974 0.34048 0.34165 0.34194 0.34196 0.34209 0.34297 0.34376 0.34399 0.34589 0.34788 0.34817 0.34848 0.34870 0.35063 0.35158 0.35317 0.35692 0.39049 0.39279 0.41206 0.41460 0.41569 0.41825 0.43830 0.44663 0.45067 0.45140 0.45291 0.45673 0.46082 0.46757 0.47330 0.48018 0.49343 0.56695 0.95030 RFO step: Lambda=-2.00783296D-08. 1 2 3 0.00454298 0.00003699 0.00000001 0.00003555 0.00000008 0.00000008 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 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 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2.11549 2.11608 2.05161 1.94674 1.93515 1.93463 1.87770 1.88636 1.88070 1.94549 1.93497 1.93602 1.88704 1.87756 1.88022 2.12988 2.09255 2.06070 2.12105 2.08254 2.07957 2.12715 2.08914 2.06687 2.12303 2.08128 2.07884 2.07358 2.08122 2.12832 2.08617 2.12128 2.07573 2.08289 2.08665 2.11365 2.09092 2.12095 2.07130 2.18210 1.99750 2.10349 2.17698 2.01544 2.09077 1.92693 1.98525 1.83826 1.90060 1.83520 1.97143 1.94537 1.94488 1.83572 1.91012 1.91305 1.91331 2.15467 1.91909 2.20942 1.91048 1.91653 1.92740 1.91144 1.87161 1.92580 -0.05456 3.10089 -1.43175 0.71085 2.87887 0.01023 -3.13234 -1.07797 1.06155 3.13341 2.07417 -0.11715 -2.23449 0.04776 -3.09111 0.83285 3.02545 -1.21862 3.02795 -1.06263 0.97648 -1.21831 0.97429 3.01340 -3.13278 1.00497 -1.02169 0.96928 -1.17615 3.08037 -1.08192 3.05584 1.02918 -1.22613 1.91287 0.98398 -2.16022 3.02794 -0.11625 3.14100 0.99824 -1.02910 0.96202 -1.18073 3.07510 -1.09105 3.04938 1.02203 -1.18442 1.95294 1.02135 -2.12447 3.06733 -0.07849 -1.09249 0.99978 3.08781 1.05353 -3.13739 -1.04936 3.07295 -1.11797 0.97006 -1.08403 3.09603 1.00781 1.05907 -1.04405 -3.13228 3.07930 0.97617 -1.11205 -3.14126 -0.01103 0.00284 3.13308 -3.13820 -0.00558 0.00089 3.13350 3.13643 -0.01146 -0.00108 3.13421 -3.13522 -0.00337 0.00229 3.13415 -0.00597 3.12404 -3.13641 -0.00639 -0.00137 3.13738 -3.13400 0.00475 -0.00150 3.13834 -3.13687 0.00297 -0.00090 3.13671 -3.13276 0.00484 -3.12154 0.00540 0.03196 -3.12429 3.12657 -0.00184 -0.01225 -3.14067 -3.13968 0.00294 0.00369 -3.13688 3.14075 -0.00177 0.00304 -3.13949 1.18211 -3.00215 -0.87458 -1.95665 0.14228 2.26985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.039658 0.004544 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.766298e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 23 24 24 24 25 26 26 26 21 23 22 24 23 25 25 6 7 9 27 8 10 28 11 29 30 12 31 32 13 14 15 16 33 34 35 36 37 38 17 39 18 40 19 41 20 42 21 43 21 44 22 45 22 46 47 48 49 50 51 26 52 53 54 1.4254 1.4288 1.4069 1.4631 1.4932 1.4079 1.2515 1.5808 1.5572 1.5318 1.111 1.5571 1.5323 1.1108 1.5445 1.1096 1.1058 1.5446 1.1097 1.1058 1.4169 1.4178 1.4162 1.4192 1.104 1.1069 1.1057 1.104 1.1058 1.1069 1.4133 1.097 1.409 1.0963 1.4136 1.0974 1.4076 1.0967 1.4132 1.0948 1.4115 1.0942 1.4169 1.0944 1.4161 1.0944 1.105 1.0982 1.108 1.1079 1.1001 1.5103 1.1047 1.0993 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 22 23 6 6 6 7 7 9 5 5 5 8 8 10 5 5 5 11 11 29 6 6 6 12 12 31 5 5 13 6 6 15 7 7 7 33 33 34 8 8 8 36 36 37 9 9 17 9 9 18 10 10 19 10 10 20 13 13 21 14 14 21 15 15 22 16 16 22 1 1 17 2 2 19 1 1 1 3 3 47 2 2 2 49 49 50 3 3 4 25 25 25 52 52 53 1 2 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 23 24 25 7 9 27 9 27 27 8 10 28 10 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 14 14 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 18 40 40 19 41 41 20 42 42 21 43 43 21 44 44 22 45 45 22 46 46 17 18 18 19 20 20 3 47 48 47 48 48 49 50 51 50 51 51 4 26 26 52 53 54 53 54 54 120.0635 117.3912 118.5115 113.1787 110.1622 106.9381 111.6366 106.9603 107.6503 112.9743 110.188 107.0095 111.632 107.033 107.7074 113.4477 109.6679 109.0889 109.6056 108.4141 106.3635 113.4467 109.582 109.1539 109.5439 108.4636 106.4029 121.2307 121.1877 117.5814 121.2089 121.2424 117.5483 111.5389 110.8764 110.8485 107.5842 108.0802 107.7554 111.4669 110.8684 110.9264 108.1184 107.5757 107.7282 122.032 119.895 118.07 121.5275 119.3208 119.1497 121.8767 119.7013 118.421 121.6407 119.2476 119.1095 118.809 119.2459 121.9417 119.5289 121.5403 118.9307 119.3418 119.5545 121.1036 119.8019 121.522 118.6758 125.0214 114.4534 120.5204 124.7343 115.4753 119.7904 110.3991 113.7462 105.3185 108.8947 105.1646 112.9544 111.4612 111.4314 105.1787 109.4432 109.6104 109.6257 123.4535 109.9677 126.5785 109.4325 109.805 110.4668 109.4555 107.2652 110.3711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 21 21 21 24 24 22 22 22 25 25 25 23 23 7 7 7 9 9 9 27 27 27 6 6 6 9 9 9 27 27 27 6 6 7 7 27 27 5 5 5 10 10 10 28 28 28 5 5 8 8 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 5 5 14 14 5 5 13 13 6 6 16 16 6 6 15 15 9 9 39 39 9 9 40 40 10 10 41 41 10 10 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 3 3 3 4 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 25 25 25 25 25 21 21 23 23 23 22 22 24 24 24 23 23 23 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 26 26 26 26 26 17 18 3 47 48 19 20 49 50 51 1 47 48 4 26 8 10 28 8 10 28 8 10 28 11 29 30 11 29 30 11 29 30 13 14 13 14 13 14 12 31 32 12 31 32 12 31 32 15 16 15 16 15 16 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 17 39 17 39 18 40 18 40 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 22 45 22 45 22 46 22 46 1 18 1 18 1 17 1 17 2 20 2 20 2 19 2 19 52 53 54 52 53 -3.2616 177.5406 -81.9037 40.8517 165.0646 0.5876 -179.4693 -61.7571 60.8281 179.5368 118.9089 -6.6388 -127.9609 2.7646 -177.0386 47.7004 173.3265 -69.8419 173.4673 -60.9066 55.9251 -69.8229 55.8032 172.6349 -179.5131 57.5695 -58.5526 55.513 -67.4044 176.4736 -62.0028 175.0797 58.9577 -70.2412 109.6237 56.3946 -123.7406 173.4941 -6.6411 180.0004 57.2279 -58.9301 55.1554 -67.6171 176.2249 -62.4712 174.7563 58.5983 -67.8416 111.9223 58.5421 -121.6939 175.7621 -4.4739 -62.5806 57.2964 176.9328 60.3711 -179.7519 -60.1155 176.0798 -64.0432 55.5932 -62.1098 177.3901 57.7421 60.6837 -59.8163 -179.4644 176.4335 55.9334 -63.7146 -179.9729 -0.6197 0.1575 179.5108 -179.8139 -0.3288 0.0557 179.5408 179.7098 -0.652 -0.0626 179.5757 -179.6404 -0.1975 0.1319 179.5747 -0.3392 179.0 -179.7037 -0.3646 -0.0805 179.7599 -179.5665 0.2739 -0.0857 179.8146 -179.7285 0.1718 -0.0516 179.7194 -179.4952 0.2758 -178.8427 0.3096 1.8368 -179.0109 179.1313 -0.1061 -0.7133 -179.9507 -179.8911 0.168 0.2101 -179.7307 179.9525 -0.1013 0.175 -179.8789 68.7539 -171.0841 -49.1247 -111.0416 9.1203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:12,11,26,24,8,7,15,16,13,14,19,20,17,18,23,25,10,9,22,21,6,5,4,2,3,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:54OOOO1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s1s17s18;s2s19s20;s1s3;s2;s3s4;s25;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2577667 0.1153388 0.0911859 -10.00865 -9.95355 -9.94935 -9.94145 -9.91036 -9.89487 -9.89431 -9.89423 -9.89353 -9.89312 -9.89263 -9.89189 -9.89156 -9.89106 -9.89068 -9.88898 -9.88714 -9.88360 -9.88313 -9.86994 -9.86877 -1.04425 -0.99216 -0.97058 -0.94563 -0.78449 -0.77335 -0.74170 -0.71665 -0.69984 -0.67960 -0.67733 -0.67359 -0.67022 -0.64601 -0.63035 -0.60974 -0.56948 -0.55980 -0.55044 -0.54662 -0.52991 -0.51710 -0.50903 -0.49475 -0.49190 -0.47362 -0.45987 -0.44729 -0.43558 -0.42851 -0.42410 -0.41497 -0.41429 -0.40515 -0.39852 -0.39697 -0.39347 -0.38400 -0.37958 -0.37526 -0.36888 -0.36812 -0.36613 -0.36464 -0.35380 -0.34771 -0.34579 -0.33512 -0.33176 -0.32900 -0.32203 -0.31337 -0.30697 -0.30437 -0.29950 -0.29808 -0.28984 -0.28317 -0.27889 -0.27616 -0.27343 -0.26721 -0.26648 -0.25718 -0.25439 -0.24163 -0.22409 -0.21692 -0.18550 -0.17655 -0.04688 -0.03490 -0.02147 -0.01706 -0.00742 0.05755 0.06579 0.07583 0.08502 0.09019 0.09480 0.09664 0.09901 0.10445 0.10766 0.11139 0.11435 0.11649 0.11889 0.12995 0.13427 0.13515 0.14157 0.14413 0.15032 0.15260 0.15845 0.16466 0.16860 0.17153 0.17461 0.17590 0.17633 0.18073 0.18153 0.18427 0.18902 0.19161 0.19309 0.20243 0.20348 0.20603 0.21099 0.21342 0.21714 0.21972 0.22266 0.22727 0.23053 0.23496 0.24049 0.24664 0.25402 0.25494 0.25777 0.26240 0.26817 0.27763 0.27988 0.28359 0.29294 0.29680 0.29858 0.30293 0.30437 0.31121 0.31537 0.31857 0.32303 0.32891 0.33126 0.33291 0.34446 0.34709 0.35365 0.36253 0.36563 0.36699 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1 -0.3126 -0.1596 -1.4691 1.5105 -137.2852 -145.5527 -154.3703 4.7414 -10.7323 -3.9797 8.4509 0.1834 -8.6343 4.7414 -10.7323 -3.9797 -185.2162 38.9680 -36.0111 -4.9076 12.0867 -36.4641 8.4465 8.5621 -23.6743 -34.6892 -9257.0172 -4163.5112 -1260.4363 76.2058 -207.2068 -109.5500 -160.9379 115.4627 -52.8698 -2167.7087 -2018.7593 -941.2831 -80.9246 -104.2039 -93.9698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:12,11,26,24,8,7,15,16,13,14,19,20,17,18,23,25,10,9,22,21,6,5,4,2,3,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:54OOOO1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s1s17s18;s2s19s20;s1s3;s2;s3s4;s25;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2725035 0.1018847 0.0835260 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= 298 298 300 300 300 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 114156 LenC2= 18503 LenP2D= 56032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.51D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 296 296 296 296 299 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1153.96616325929 -1154.04498051217 -0.078817252881 -1154.32506456355 -0.280084051387 -1153.20906461028 1.115999953271 -1154.37920616338 -1.170141553100 -1154.49059879950 -0.111392636120 -1154.49470426236 -0.004105462852 -1154.49500546188 -0.000301199521 -1154.49508699844 -0.000081536560 -1154.49509485904 -0.000007860604 -1154.49544187373 -0.000347014689 -1154.49544821570 -0.000006341967 -1154.49544603744 0.000002178258 -1154.49544856877 -0.000002531329 -1154.49544865332 -0.000000084552 -1154.49544865511 -0.000000001785 -1154.49544865526 -0.000000000158 -1154.49544865535 -0.000000000089 -1154.49544866 18 1.150021159225e+03 -7.364375454736e+03 2.723748187312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 402653184 MDV= 402447979 LenX= 402447979 LenY= 402347682 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. -1.22990738e-01 -6.28030588e-02 -5.78002477e-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 53 54 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 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 0.001882554 0.015202177 -0.004919751 0.000458506 0.010479911 0.004633389 -0.018082880 0.004891791 -0.011933025 0.032643090 -0.016133134 0.057815833 0.001872488 -0.004262447 0.001499411 0.001100176 -0.005111538 -0.001430771 0.005681658 -0.005143176 0.000956413 -0.001858635 -0.007381971 -0.000377656 0.008416493 -0.005051549 -0.007084488 -0.003748777 -0.008578205 0.007651592 -0.005759734 -0.002918920 -0.000812918 0.006136434 0.001359121 0.000936266 0.001984761 -0.003224797 0.002486202 0.001904311 -0.000746975 -0.003210448 0.001212675 -0.003339951 -0.003441872 -0.001474862 -0.002191706 0.003323150 -0.003164607 0.000116541 0.009220862 -0.000019958 -0.000704386 0.000853089 0.001565526 0.000416314 -0.003991197 -0.000022156 -0.001012152 -0.001197281 0.002126405 0.003740316 -0.011333964 -0.004248238 0.004183980 0.012811375 -0.003633641 0.012950665 -0.012443943 -0.002509030 0.008155183 0.010525358 -0.028167764 0.010351185 -0.037188488 -0.016200506 -0.013060204 -0.006179544 -0.002877561 -0.000357155 0.004672701 0.002540612 0.001265298 -0.004815233 -0.000693079 0.001633658 0.000815070 -0.004340381 0.000145742 -0.002130588 -0.000262737 0.001672733 -0.001019703 0.003371035 0.002700574 0.001946356 -0.003520207 0.002987098 -0.000241547 0.004928085 0.000392099 -0.005503227 -0.002215363 -0.006618757 0.000382178 0.001110701 0.004300919 0.000125508 0.005749867 -0.004067486 -0.000238653 -0.004180532 -0.002456111 0.005458305 0.000507147 -0.002248149 0.003488939 0.003370928 -0.001209028 -0.002974384 0.001025751 -0.002845168 -0.003797557 -0.001898826 -0.002709471 0.002879333 -0.000611767 -0.000557417 0.000642590 -0.002157165 0.003161638 -0.002347103 0.003230375 0.003292416 -0.005635293 -0.000023459 0.004055202 0.002425937 -0.000602733 0.002531646 0.002690160 0.003377833 -0.000843415 0.010366947 0.008036556 -0.001306355 -0.005331924 -0.001909645 0.000883842 -0.009291457 0.003634139 0.003905268 -0.006438837 0.001748968 -0.001452466 0.001633939 0.001017339 -0.000982256 0.002908312 0.003549830 0.001739025 0.002161640 0.057815833 0.008196350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1154.51382243160 -1154.51386104224 -0.000038610641 -1154.51438519092 -0.000524148683 -1154.51437226583 0.000012925089 -1154.51439156116 -0.000019295328 -1154.51439212240 -0.000000561245 -1154.51439220256 -0.000000080153 -1154.51439220407 -0.000000001514 -1154.51439220460 -0.000000000527 -1154.51439220476 -0.000000000162 -1154.51439220467 0.000000000090 -1154.51439220 11 1.148719765066e+03 -7.265961759332e+03 2.675226403907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 402653184 MDV= 402447979 LenX= 402447979 LenY= 402347682 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 -18.812034 -18.799556 -18.785589 -18.772477 -10.042481 -10.011113 -9.961477 -9.955989 -9.946860 -9.913812 -9.902460 -9.902342 -9.901533 -9.901351 -9.900825 -9.900630 -9.899479 -9.899010 -9.898942 -9.898526 -9.895790 -9.894427 -9.889266 -9.888421 -9.875790 -9.874246 -1.020330 -0.978827 -0.960568 -0.933468 -0.780369 -0.769962 -0.737680 -0.709084 -0.697274 -0.676374 -0.674523 -0.672205 -0.667872 -0.643377 -0.629713 -0.611198 -0.571048 -0.555792 -0.550677 -0.545417 -0.531683 -0.518369 -0.508963 -0.491533 -0.489926 -0.471972 -0.454204 -0.444294 -0.436127 -0.422468 -0.419245 -0.410537 -0.407593 -0.403050 -0.396514 -0.395484 -0.394481 -0.385774 -0.381055 -0.374891 -0.372345 -0.370216 -0.368216 -0.364266 -0.352030 -0.348747 -0.342466 -0.337595 -0.333383 -0.327735 -0.320606 -0.312565 -0.308520 -0.306768 -0.302826 -0.297652 -0.292312 -0.283909 -0.280440 -0.276103 -0.274945 -0.269330 -0.266550 -0.262552 -0.257716 -0.239736 -0.222525 -0.219491 -0.192435 -0.181815 -0.057267 -0.036590 -0.031478 -0.023792 -0.016827 0.048494 0.051360 0.061240 0.084385 0.087968 0.089309 0.091319 0.095310 0.099445 0.102519 0.104222 0.111068 0.114852 0.115442 0.128158 0.128846 0.132967 0.139466 0.142608 0.147142 0.151755 0.157279 0.158290 0.162103 0.165845 0.167514 0.168059 0.168701 0.171410 0.174534 0.177712 0.178777 0.182514 0.185941 0.189542 0.193892 0.196230 0.202817 0.205484 0.209581 0.213989 0.216240 0.222061 0.228198 0.233329 0.234688 0.240434 0.245189 0.245907 0.255119 0.259747 0.260943 0.263667 0.265848 0.275876 0.282626 0.288858 0.289584 0.297618 0.299085 0.301044 0.307466 0.309602 0.315359 0.323105 0.327680 0.330545 0.341103 0.343840 0.347197 0.348274 0.357257 0.365061 0.368723 0.373844 0.381523 0.384841 0.387621 0.394674 0.398378 0.404445 0.410434 0.418246 0.421874 0.425878 0.431823 0.436396 0.439376 0.447019 0.449747 0.455439 0.458103 0.469363 0.471874 0.477335 0.485430 0.488523 0.495481 0.501292 0.510341 0.516512 0.533847 0.541163 0.560329 0.566080 0.582273 0.588505 0.598046 0.600679 0.612299 0.624349 0.631960 0.636085 0.644411 0.646319 0.647630 0.660740 0.667412 0.690700 0.700442 0.713928 0.730121 0.742686 0.752086 0.771376 0.783124 0.785269 0.794541 0.800034 0.806137 0.830082 0.844476 0.848178 0.866427 0.868055 0.889728 0.892635 0.906150 0.921977 0.932570 0.936742 0.947066 0.957126 0.972572 0.985412 0.997486 1.005183 1.025281 1.038580 1.046551 1.052471 1.055212 1.057606 1.071810 1.075664 1.083427 1.088257 1.092963 1.099677 1.101864 1.110778 1.113016 1.117403 1.123520 1.138519 1.142075 1.156445 1.172939 1.184859 1.193463 1.208367 1.235870 1.251876 1.257995 1.260496 1.295206 1.308381 1.334481 1.351207 1.374964 1.426037 1.449861 1.497797 1.517597 1.592272 1.642075 1.692279 1.798401 1.840050 22.311960 22.344865 22.349584 22.470814 22.515995 22.525175 22.550736 22.577849 22.589524 22.591301 22.596427 22.602643 22.644324 22.665416 22.669593 22.676533 22.706478 22.732993 22.733648 22.743868 22.794000 22.811599 41.489000 41.519266 41.563852 41.567498 29.115528 29.115523 29.116538 29.117020 15.958607 15.959897 15.957007 15.957125 15.958390 15.954878 15.955729 15.956376 15.957583 15.953896 15.954495 15.954068 15.954159 15.954702 15.953812 15.955068 15.954662 15.954463 15.957943 15.957962 15.957243 15.957246 2.448270 2.587723 2.538266 2.849576 1.466420 1.529311 1.448011 1.604885 1.482204 1.589410 1.583482 1.587823 1.603031 1.546816 1.686190 1.634978 1.549597 1.468041 1.426005 1.533652 1.575435 1.645745 1.466984 1.234330 1.388620 1.427956 1.453186 1.606439 1.371795 1.360053 1.281781 1.327547 1.151218 1.710760 1.254469 1.052379 1.196379 1.370539 1.143030 1.180854 1.280954 1.334607 1.189793 1.201013 1.403605 1.246927 1.502673 1.393068 1.373243 1.187195 1.573563 1.503987 1.393055 1.310242 1.452818 1.250838 1.597553 1.441748 1.509402 2.076747 1.794282 1.869834 1.463517 1.540801 1.587718 2.398131 1.137505 1.136611 1.654636 1.690708 2.252534 1.346525 1.388355 1.624214 1.636628 1.867855 2.322718 2.176551 1.302064 1.093296 1.168293 1.487790 1.184919 1.305027 1.485718 1.581297 1.329587 1.173058 1.330614 1.113391 1.231722 1.057554 1.223824 1.579612 1.204512 1.389338 1.145239 1.429911 1.288080 1.437109 1.427640 1.310299 1.277705 1.196306 1.177344 1.641394 1.255367 1.361621 1.134316 1.398078 1.411183 1.693221 1.244454 1.383567 1.224579 1.417000 1.227506 1.349578 1.341506 1.550531 1.199348 1.321450 1.208156 1.556503 1.372399 1.339587 1.253847 1.327391 1.747082 1.486014 1.272584 1.513428 1.674294 1.420122 1.923384 1.442948 1.473381 1.697288 1.604866 1.628203 1.651512 1.634468 1.423787 1.609096 1.807420 1.958645 1.603692 1.543794 1.567351 1.663073 2.132534 2.065593 2.038253 2.018183 2.037672 1.870974 2.082315 1.865099 1.875297 1.982796 2.158161 1.962881 1.853692 2.256165 1.985158 2.242418 2.338205 1.867097 2.300933 2.152688 2.428306 2.207483 1.945033 2.062318 2.158179 2.083010 1.945252 2.040947 2.158971 1.862724 2.069293 1.992240 1.977878 2.347625 2.202417 3.216427 2.869888 2.642911 2.421530 2.274271 2.125711 2.171716 2.172543 2.309643 2.217396 2.504332 2.051113 2.553309 2.571169 2.360701 2.684473 2.450617 2.616314 2.489063 2.410990 2.537672 2.714461 2.675623 2.815146 2.903160 2.695678 2.799083 3.006645 2.946657 2.788795 2.849564 2.774088 3.011101 2.869143 3.008421 2.950028 2.830237 2.832282 2.765382 2.765590 2.710128 2.776428 2.932843 2.726197 2.881381 2.786020 2.721912 2.800332 2.670480 2.653341 2.886423 2.657859 2.631495 2.835077 2.759306 2.645450 2.884312 2.772157 2.837912 2.825057 2.797721 2.955763 2.672143 2.694152 2.872383 2.840230 2.865837 2.747981 2.787892 2.795506 2.827930 2.872693 2.975230 3.015154 3.200327 5.134394 5.118802 5.385951 5.292414 57.408757 57.405249 57.405354 57.390131 57.392151 57.415438 57.406536 57.411603 57.407436 57.407323 57.404324 57.389315 57.399729 57.396243 57.389914 57.387909 57.397766 57.388127 57.395415 57.394986 57.383875 57.385469 105.846481 105.845745 105.843690 105.841389 1.148719765066D+03 PT22012.700S 2018-03-15T09:31:42.000+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 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|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 1.13226 0.85938 0.94311 0.88332 1.10182 1.19643 1.16532 0.25242 0.37145 0.32510 1.13229 0.85938 0.94336 0.89228 1.25993 1.03804 1.15238 0.42312 0.23150 0.32929 1.13237 0.85927 0.95390 0.86522 1.16140 1.06854 1.21286 0.35174 0.22700 0.39481 1.13243 0.85924 0.97072 0.83985 1.11491 1.22383 1.07988 0.31561 0.42091 0.27264 1.17431 0.81392 0.71838 0.65752 0.86970 0.86848 0.89110 0.06399 0.04700 0.14488 1.17431 0.81393 0.71828 0.65723 0.86996 0.86887 0.89037 0.07673 0.03618 0.14209 1.17428 0.81416 0.72247 0.63647 0.90585 0.86835 0.88818 0.14032 0.11721 0.13951 1.17428 0.81416 0.72255 0.63528 0.87151 0.90199 0.88850 0.09424 0.16462 0.13941 1.17434 0.81387 0.75269 0.39878 0.86043 0.84379 0.90114 -0.04299 0.00623 -0.28755 1.17433 0.81388 0.75158 0.39713 0.80706 0.90500 0.89645 0.10151 -0.14884 -0.26890 1.17421 0.81431 0.72493 0.68169 0.91352 0.92210 0.88724 0.21402 0.22461 0.16785 1.17421 0.81431 0.72490 0.68188 0.90499 0.93103 0.88691 0.19757 0.24022 0.16750 1.17433 0.81393 0.74817 0.55698 0.86939 0.84878 0.91757 0.12542 0.22124 0.16780 1.17437 0.81398 0.75357 0.54033 0.87400 0.84009 0.91364 0.17057 0.15989 0.17994 1.17433 0.81394 0.74792 0.54949 0.80420 0.91898 0.91300 0.20681 0.11452 0.16661 1.17437 0.81398 0.75397 0.53706 0.79691 0.92188 0.90818 0.22271 0.09579 0.18689 1.17426 0.81401 0.74497 0.54277 0.89797 0.85075 0.91494 0.15960 0.16193 0.13971 1.17432 0.81404 0.74829 0.55002 0.87369 0.86287 0.90677 0.12099 0.20181 0.15152 1.17426 0.81406 0.74325 0.53159 0.83635 0.91949 0.90631 0.26572 0.06161 0.15370 1.17432 0.81405 0.74879 0.54225 0.80891 0.93283 0.90066 0.20942 0.10327 0.14583 1.17442 0.81398 0.77656 0.29530 0.79282 0.80437 0.95680 0.02402 0.08343 -0.09743 1.17443 0.81399 0.77743 0.30323 0.83558 0.76830 0.94655 0.13412 -0.02620 -0.04844 1.17446 0.81412 0.76701 0.61320 0.76440 0.87764 0.90309 0.08828 0.14087 0.14371 1.17432 0.81428 0.75135 0.67847 0.92168 0.91095 0.82075 0.16029 0.19240 0.11646 1.17461 0.81403 0.81790 0.17837 0.85385 0.80416 0.80828 0.07069 0.07466 0.08779 1.17413 0.81436 0.72760 0.70585 0.89422 0.92403 0.94390 0.16640 0.19783 0.21343 0.51442 0.28677 0.51425 0.28556 0.51621 0.27436 0.51592 0.28951 0.51644 0.27833 0.51604 0.29006 0.51298 0.24786 0.51540 0.27502 0.51565 0.26808 0.51268 0.24704 0.51573 0.26868 0.51530 0.27455 0.52046 0.24397 0.52038 0.25005 0.52114 0.25092 0.52028 0.25100 0.51005 0.20551 0.51525 0.23132 0.52057 0.23802 0.51536 0.23243 0.50983 0.25281 0.51231 0.24813 0.51760 0.26261 0.51726 0.26104 0.51467 0.24285 0.50195 0.24447 0.50350 0.24932 0.50392 0.23185 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 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 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 -0.230604 -0.261566 -0.227118 -0.230030 -0.249281 -0.247940 -0.406790 -0.406545 0.579261 0.570796 -0.724478 -0.723524 -0.443600 -0.420375 -0.409798 -0.411759 -0.400909 -0.404310 -0.406354 -0.380330 0.375744 0.321013 -0.286788 -0.540970 0.315678 -0.761750 0.198819 0.200197 0.209426 0.194567 0.205232 0.193896 0.239163 0.209582 0.216266 0.240276 0.215590 0.210144 0.235567 0.229571 0.227941 0.228711 0.284441 0.253430 0.241417 0.252209 0.237364 0.239565 0.219792 0.221701 0.242480 0.253576 0.247174 0.264230 0.00000 -10.01111 -9.96148 -9.95599 -9.94686 -9.91381 -9.90246 -9.90234 -9.90153 -9.90135 -9.90082 -9.90063 -9.89948 -9.89901 -9.89894 -9.89853 -9.89579 -9.89443 -9.88927 -9.88842 -9.87579 -9.87425 -1.02033 -0.97883 -0.96057 -0.93347 -0.78037 -0.76996 -0.73768 -0.70908 -0.69727 -0.67637 -0.67452 -0.67220 -0.66787 -0.64338 -0.62971 -0.61120 -0.57105 -0.55579 -0.55068 -0.54542 -0.53168 -0.51837 -0.50896 -0.49153 -0.48993 -0.47197 -0.45420 -0.44429 -0.43613 -0.42247 -0.41925 -0.41054 -0.40759 -0.40305 -0.39651 -0.39548 -0.39448 -0.38577 -0.38106 -0.37489 -0.37234 -0.37022 -0.36822 -0.36427 -0.35203 -0.34875 -0.34247 -0.33759 -0.33338 -0.32773 -0.32061 -0.31257 -0.30852 -0.30677 -0.30283 -0.29765 -0.29231 -0.28391 -0.28044 -0.27610 -0.27495 -0.26933 -0.26655 -0.26255 -0.25772 -0.23974 -0.22253 -0.21949 -0.19244 -0.18182 -0.05727 -0.03659 -0.03148 -0.02379 -0.01683 0.04849 0.05136 0.06124 0.08439 0.08797 0.08931 0.09132 0.09531 0.09944 0.10252 0.10422 0.11107 0.11485 0.11544 0.12816 0.12885 0.13297 0.13947 0.14261 0.14714 0.15175 0.15728 0.15829 0.16210 0.16584 0.16751 0.16806 0.16870 0.17141 0.17453 0.17771 0.17878 0.18251 0.18594 0.18954 0.19389 0.19623 0.20282 0.20548 0.20958 0.21399 0.21624 0.22206 0.22820 0.23333 0.23469 0.24043 0.24519 0.24591 0.25512 0.25975 0.26094 0.26367 0.26585 0.27588 0.28263 0.28886 0.28958 0.29762 0.29908 0.30104 0.30747 0.30960 0.31536 0.32310 0.32768 0.33055 0.34110 0.34384 0.34720 0.34827 0.35726 0.36506 0.36872 0.37384 0.38152 0.38484 0.38762 0.39467 0.39838 0.40444 0.41043 0.41825 0.42187 0.42588 0.43182 0.43640 0.43938 0.44702 0.44975 0.45544 0.45810 0.46936 0.47187 0.47734 0.48543 0.48852 0.49548 0.50129 0.51034 0.51651 0.53385 0.54116 0.56033 0.56608 0.58227 0.58850 0.59805 0.60068 0.61230 0.62435 0.63196 0.63609 0.64441 0.64632 0.64763 0.66074 0.66741 0.69070 0.70044 0.71393 0.73012 0.74269 0.75209 0.77138 0.78312 0.78527 0.79454 0.80003 0.80614 0.83008 0.84448 0.84818 0.86643 0.86805 0.88973 0.89264 0.90615 0.92198 0.93257 0.93674 0.94707 0.95713 0.97257 0.98541 0.99749 1.00518 1.02528 1.03858 1.04655 1.05247 1.05521 1.05761 1.07181 1.07566 1.08343 1.08826 1.09296 1.09968 1.10186 1.11078 1.11302 1.11740 1.12352 1.13852 1.14207 1.15644 1.17294 1.18486 1.19346 1.20837 1.23587 1.25188 1.25799 1.26050 1.29521 1.30838 1.33448 1.35121 1.37496 1.42604 1.44986 1.49780 1.51760 1.59227 1.64207 1.69228 1.79840 1.84005 22.31196 22.34486 22.34958 22.47081 22.51600 22.52517 22.55074 22.57785 22.58952 22.59130 22.59643 22.60264 22.64432 22.66542 22.66959 22.67653 22.70648 22.73299 22.73365 22.74387 22.79400 22.81160 41.48900 41.51927 41.56385 41.56750 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 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 -18.81203 -18.79956 -18.78559 -18.77248 -10.04248 -10.01111 -9.96148 -9.95599 -9.94686 -9.91381 -9.90246 -9.90234 -9.90153 -9.90135 -9.90082 -9.90063 -9.89948 -9.89901 -9.89894 -9.89853 -9.89579 -9.89443 -9.88927 -9.88842 -9.87579 -9.87425 -1.02033 -0.97883 -0.96057 -0.93347 -0.78037 -0.76996 -0.73768 -0.70908 -0.69727 -0.67637 -0.67452 -0.67220 -0.66787 -0.64338 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 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 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|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 1.13232 0.85935 0.94595 0.89340 1.04962 1.19337 1.19512 0.22831 0.38816 0.35818 1.13233 0.85936 0.94517 0.90218 1.20908 1.06118 1.15836 0.37980 0.28041 0.33963 1.13245 0.85923 0.95474 0.89176 1.16345 1.04866 1.19511 0.37340 0.22199 0.40346 1.13253 0.85916 0.97475 0.86290 1.09914 1.22995 1.04848 0.35966 0.43450 0.26043 1.17434 0.81394 0.71902 0.65814 0.86255 0.86277 0.88763 0.07110 0.04974 0.13803 1.17434 0.81394 0.71906 0.65883 0.86872 0.85780 0.88603 0.08016 0.04205 0.13619 1.17430 0.81421 0.72241 0.64083 0.89954 0.86446 0.88963 0.13619 0.13262 0.14504 1.17430 0.81421 0.72275 0.63865 0.87006 0.89291 0.88991 0.09522 0.17234 0.14555 1.17439 0.81390 0.75240 0.41788 0.86406 0.85292 0.86757 -0.07033 -0.03621 -0.19195 1.17438 0.81392 0.75104 0.41741 0.82019 0.89782 0.86968 0.03761 -0.13899 -0.19516 1.17425 0.81433 0.72279 0.69949 0.90273 0.91681 0.88404 0.20407 0.21587 0.17655 1.17425 0.81433 0.72275 0.69987 0.89486 0.92413 0.88462 0.19150 0.22613 0.17814 1.17436 0.81395 0.74673 0.57820 0.87208 0.86362 0.88116 0.11303 0.21535 0.18102 1.17440 0.81401 0.75320 0.56027 0.87963 0.84995 0.88070 0.17116 0.13971 0.20089 1.17436 0.81396 0.74656 0.56981 0.82220 0.91260 0.88240 0.18610 0.13251 0.17616 1.17440 0.81401 0.75309 0.55861 0.81947 0.90810 0.88213 0.22221 0.08981 0.20430 1.17431 0.81405 0.74522 0.55410 0.90320 0.85403 0.88405 0.15974 0.12479 0.16743 1.17434 0.81408 0.74864 0.55439 0.87378 0.87833 0.87651 0.10089 0.19896 0.15686 1.17431 0.81409 0.74379 0.54289 0.84802 0.90488 0.88472 0.24801 0.04054 0.17761 1.17435 0.81409 0.74866 0.54739 0.82324 0.92787 0.87609 0.18006 0.11527 0.14806 1.17447 0.81401 0.77464 0.32466 0.78876 0.81637 0.92215 -0.00106 0.05972 -0.03438 1.17448 0.81403 0.77521 0.32913 0.84415 0.76598 0.91667 0.09039 -0.00917 -0.01293 1.17450 0.81412 0.76485 0.61864 0.76447 0.87091 0.88966 0.08873 0.14584 0.12068 1.17435 0.81432 0.74806 0.68534 0.87263 0.94677 0.81564 0.14472 0.21734 0.11860 1.17473 0.81403 0.81829 0.21852 0.80551 0.79404 0.81183 0.10105 0.07421 0.08278 1.17417 0.81434 0.72799 0.71063 0.89951 0.90867 0.93895 0.17421 0.18015 0.20691 0.51736 0.27665 0.51728 0.27376 0.51527 0.28629 0.51713 0.26901 0.51530 0.28873 0.51723 0.27006 0.51050 0.25168 0.51069 0.28231 0.51142 0.27722 0.51023 0.25090 0.51143 0.27803 0.51062 0.28172 0.51684 0.25413 0.51634 0.25251 0.51741 0.26024 0.51637 0.25374 0.51064 0.21272 0.51190 0.23970 0.51631 0.24871 0.51201 0.24233 0.50825 0.25152 0.51503 0.24054 0.51195 0.26987 0.51188 0.26943 0.51325 0.24289 0.50126 0.24172 0.50489 0.24981 0.50291 0.24564 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 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 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 -0.243755 -0.267492 -0.244255 -0.261505 -0.237271 -0.237113 -0.419245 -0.415919 0.555375 0.552101 -0.710922 -0.710568 -0.439499 -0.423922 -0.416658 -0.426128 -0.380920 -0.376786 -0.378855 -0.355075 0.360652 0.312056 -0.252407 -0.537778 0.305003 -0.735523 0.205993 0.208959 0.198448 0.213863 0.195961 0.212706 0.237816 0.207007 0.211364 0.238873 0.210532 0.207656 0.229027 0.231147 0.222353 0.229891 0.276639 0.248394 0.234978 0.245652 0.240230 0.244426 0.218177 0.218689 0.243852 0.257028 0.245299 0.251447 0.00000 1.56751036e-01 -3.12337900e-01 -7.34233952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3984 -0.7939 -1.8662 2.0668 -134.7660 -147.6808 -156.2048 5.1391 -10.2656 -3.2654 11.4512 -1.4636 -9.9876 5.1391 -10.2656 -3.2654 -143.3520 10.8974 -43.7856 -5.0267 21.4679 -68.3414 22.5147 15.2445 -26.3197 -47.6386 -10340.7771 -4137.8759 -1271.6104 -130.9661 -62.3770 -435.7326 -76.9929 259.7329 36.2890 -2291.8950 -2289.5692 -889.7799 -65.9112 -95.4886 -195.1914 0 -1154.5143922 4.746E-9 9.007E-6 8.5136749,-1.0881471,-7.4255278,3.8208188,-7.6322124,-2.4277529 C01 [X(C22H28O4)] 0.156751 -0.3123379 -0.734234 @ -0.000009889 0.000001711 -0.000022139 0.000012425 0.000009351 -0.000007231 0.000014356 0.000045515 -0.000001635 -0.000012978 0.000008468 -0.000012453 -0.000018057 -0.000008763 -0.000023011 0.000016394 0.000016485 0.000007246 -0.000001445 0.000003119 -0.000003616 -0.000003036 -0.000013575 -0.000005379 0.000004558 0.000004450 0.000002702 -0.000005171 -0.000013001 0.000010684 -0.000004053 -0.000005045 -0.000008168 -0.000002327 -0.000000854 -0.000011757 -0.000000147 0.000005922 0.000005027 0.000002151 0.000007159 0.000003464 0.000009223 0.000008154 -0.000010031 -0.000001218 -0.000012727 -0.000004304 -0.000003890 -0.000002175 -0.000003858 0.000001164 0.000003090 0.000004596 0.000000058 -0.000005045 -0.000004198 0.000008112 0.000007107 -0.000001890 0.000019381 -0.000001280 0.000016362 -0.000002880 -0.000011969 0.000010323 -0.000021159 -0.000010250 0.000017538 -0.000011617 -0.000013388 0.000017328 0.000016340 -0.000019423 0.000018323 0.000002980 0.000001652 0.000030920 -0.000002886 0.000004010 0.000000703 -0.000001716 -0.000005414 -0.000007360 -0.000000908 -0.000002611 -0.000001224 -0.000007831 -0.000001284 -0.000006947 -0.000002752 0.000000526 -0.000007712 -0.000000694 -0.000002038 -0.000008351 -0.000001661 0.000000992 -0.000004734 -0.000006739 0.000006800 -0.000006682 -0.000003884 0.000001009 -0.000007162 0.000003887 -0.000003391 -0.000005751 -0.000000120 -0.000008571 -0.000010726 0.000000192 -0.000005149 -0.000006779 -0.000000488 -0.000002911 -0.000002354 -0.000001060 0.000003605 0.000000768 -0.000002860 -0.000002089 -0.000002748 0.000002754 -0.000003008 0.000001662 0.000006140 -0.000001676 0.000005150 -0.000000934 0.000006375 0.000005327 0.000002021 0.000004044 -0.000003095 0.000003910 -0.000005129 0.000004047 0.000003137 0.000004573 0.000011725 0.000002130 0.000002413 0.000017280 0.000004942 -0.000003835 -0.000000095 0.000001139 0.000000656 -0.000001427 0.000003584 -0.000000445 0.000004107 -0.000002680 0.000001167 0.000002811 -0.000002152 -0.000003952 -0.000005917 -0.000003746 0.000010646 0.000010640 328.2329999999998 AuxInfo=1/0/N:12,11,26,24,8,7,15,16,13,14,19,20,17,18,23,25,10,9,22,21,6,5,4,2,3,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:54OOOO1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s1s17s18;s2s19s20;s1s3;s2;s3s4;s25;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000271902 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:12,11,26,24,8,7,15,16,13,14,19,20,17,18,23,25,10,9,22,21,6,5,4,2,3,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:54OOOO1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s1s17s18;s2s19s20;s1s3;s2;s3s4;s25;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10519.inp" -scrdir="/scratch/" chk=000271902-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 000271902 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 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 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 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 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 (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| 0.000751 0.000136 0.061373 0.023552 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.972478e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2287.5011885059 316 736 316 96 96 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 54 54 54 1.00e+00 60 F C22H28O4 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 0 328.2329999999998 AuxInfo=1/0/N:12,11,26,24,8,7,15,16,13,14,19,20,17,18,23,25,10,9,22,21,6,5,4,2,3,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:54OOOO1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s1s17s18;s2s19s20;s1s3;s2;s3s4;s25;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2725035 0.1018847 0.0835260 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= 114156 LenC2= 18503 LenP2D= 56032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.51D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 296 296 296 296 297 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1154.00883781022 -1154.03996086623 -0.031123056007 -1154.31207876526 -0.272117899035 -1153.37240621822 0.939672547047 -1154.42629540412 -1.053889185907 -1154.50617555838 -0.079880154257 -1154.51377725114 -0.007601692754 -1154.51424109170 -0.000463840569 -1154.51430284053 -0.000061748831 -1154.51431346446 -0.000010623921 -1154.51433316927 -0.000019704814 -1154.51433967066 -0.000006501387 -1154.51433683757 0.000002833090 -1154.51434008059 -0.000003243027 -1154.51434021382 -0.000000133224 -1154.51434021594 -0.000000002126 -1154.51434021636 -0.000000000413 -1154.51434021633 0.000000000030 -1154.51434022 18 1.148720176312e+03 -7.265962392091e+03 2.675226687057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 402653184 MDV= 402447451 LenX= 402447451 LenY= 402347154 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652324 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= 690000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 4.30D+02 1.03D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.72D+02 2.39D+00. 162 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 8.16D-01 6.25D-02. 162 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 3.72D-04 2.18D-03. 94 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 4.38D-08 1.34D-05. 5 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 2.19D-12 9.30D-08. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 2.26D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 750 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.154 7.996 269.263 20.264 8.027 201.366 412.689 1.447 481.989 77.649 29.425 418.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11523.100S 2018-03-15T10:19:58.000+01:00 -18.81204 -18.79959 -18.78559 -18.77247 -10.04248 -10.01114 -9.96147 -9.95597 -9.94686 -9.91381 -9.90245 -9.90233 -9.90153 -9.90133 -9.90081 -9.90060 -9.89947 -9.89901 -9.89894 -9.89853 -9.89580 -9.89442 -9.88925 -9.88841 -9.87579 -9.87424 -1.02034 -0.97884 -0.96057 -0.93347 -0.78034 -0.76995 -0.73767 -0.70909 -0.69727 -0.67637 -0.67453 -0.67221 -0.66786 -0.64337 -0.62972 -0.61120 -0.57105 -0.55579 -0.55067 -0.54541 -0.53168 -0.51837 -0.50896 -0.49151 -0.48992 -0.47198 -0.45422 -0.44429 -0.43612 -0.42245 -0.41925 -0.41053 -0.40759 -0.40305 -0.39651 -0.39548 -0.39448 -0.38578 -0.38105 -0.37488 -0.37235 -0.37021 -0.36823 -0.36426 -0.35204 -0.34875 -0.34247 -0.33759 -0.33338 -0.32773 -0.32061 -0.31256 -0.30852 -0.30676 -0.30282 -0.29765 -0.29232 -0.28391 -0.28044 -0.27611 -0.27494 -0.26933 -0.26655 -0.26255 -0.25772 -0.23974 -0.22254 -0.21948 -0.19244 -0.18181 -0.05727 -0.03658 -0.03147 -0.02380 -0.01683 0.04849 0.05135 0.06124 0.08439 0.08798 0.08932 0.09132 0.09532 0.09947 0.10252 0.10423 0.11106 0.11485 0.11545 0.12817 0.12883 0.13297 0.13947 0.14262 0.14714 0.15175 0.15727 0.15828 0.16210 0.16584 0.16752 0.16805 0.16870 0.17141 0.17455 0.17771 0.17878 0.18252 0.18595 0.18954 0.19390 0.19624 0.20283 0.20549 0.20955 0.21398 0.21625 0.22207 0.22818 0.23333 0.23469 0.24039 0.24516 0.24590 0.25508 0.25972 0.26095 0.26368 0.26583 0.27587 0.28262 0.28885 0.28958 0.29760 0.29910 0.30106 0.30746 0.30962 0.31536 0.32312 0.32769 0.33056 0.34114 0.34384 0.34721 0.34829 0.35727 0.36511 0.36872 0.37390 0.38154 0.38490 0.38760 0.39469 0.39833 0.40449 0.41040 0.41825 0.42187 0.42586 0.43184 0.43638 0.43937 0.44704 0.44974 0.45543 0.45813 0.46937 0.47188 0.47733 0.48545 0.48852 0.49548 0.50132 0.51035 0.51652 0.53386 0.54118 0.56032 0.56604 0.58229 0.58846 0.59805 0.60070 0.61229 0.62435 0.63197 0.63610 0.64439 0.64632 0.64763 0.66072 0.66742 0.69070 0.70046 0.71392 0.73013 0.74264 0.75208 0.77139 0.78313 0.78525 0.79456 0.80005 0.80615 0.83007 0.84448 0.84816 0.86641 0.86806 0.88974 0.89264 0.90614 0.92199 0.93257 0.93675 0.94705 0.95714 0.97259 0.98542 0.99748 1.00517 1.02529 1.03859 1.04657 1.05247 1.05521 1.05761 1.07181 1.07565 1.08342 1.08825 1.09295 1.09968 1.10184 1.11077 1.11302 1.11742 1.12352 1.13853 1.14209 1.15644 1.17295 1.18485 1.19345 1.20838 1.23588 1.25188 1.25799 1.26046 1.29519 1.30838 1.33448 1.35123 1.37495 1.42603 1.44986 1.49776 1.51759 1.59225 1.64205 1.69226 1.79839 1.83996 22.31197 22.34487 22.34958 22.47079 22.51600 22.52518 22.55074 22.57786 22.58954 22.59131 22.59643 22.60264 22.64433 22.66542 22.66960 22.67654 22.70648 22.73300 22.73366 22.74388 22.79401 22.81161 41.48899 41.51927 41.56382 41.56749 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 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 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 -0.243566 -0.267490 -0.244215 -0.261519 -0.237106 -0.237398 -0.419015 -0.415964 0.554833 0.551874 -0.710893 -0.710426 -0.439118 -0.423651 -0.416554 -0.426125 -0.380401 -0.376794 -0.379145 -0.355001 0.360254 0.312351 -0.252690 -0.537828 0.305091 -0.735533 0.205893 0.209044 0.198396 0.213808 0.196015 0.212748 0.237765 0.206985 0.211355 0.238844 0.210491 0.207638 0.228981 0.231046 0.222319 0.229917 0.276493 0.248325 0.235039 0.245652 0.240317 0.244437 0.218187 0.218693 0.243855 0.257022 0.245308 0.251452 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 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 -0.243566 -0.267490 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