Gaussian 09 GINC-KIMIK2035 CBGUSER 000178991 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 331.23530319999975 0 1 AuxInfo=1/0/N:18,14,10,12,7,25,26,22,24,15,16,20,21,9,23,8,17,19,13,11,6,1,4,5,2,3/E:(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,24.2,25.1/rA:49FO1ONN2CCCC3CC3CC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s6;;s6;s6;s2s4s8;s8;s5s8;s7;s9;s9;s13;s12;s3s17;s15;s16;s17;s1s20s21;s19;s22;s24s25;s7;s7;s8;s4;s10;s10;s10;s12;s12;s14;s14;s14;s15;s16;s18;s18;s18;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3457.inp" -scrdir="/scratch/" chk=000178991.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178991 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 19 16 16 14 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 18.9984033 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 22 24 24 25 25 26 23 11 5 19 6 11 30 13 7 9 10 14 27 28 11 12 13 29 15 16 31 32 33 18 34 35 17 36 37 38 20 39 21 40 19 22 41 42 43 24 23 44 23 45 25 46 26 47 26 48 49 1.3394 1.2295 1.3896 1.3609 1.444 1.3881 1.0163 1.3169 1.5554 1.5357 1.5448 1.5274 1.0964 1.0989 1.5321 1.5416 1.5131 1.1 1.3732 1.3733 1.0963 1.0954 1.0965 1.5235 1.0977 1.0961 1.3838 1.0956 1.0938 1.0934 1.3949 1.085 1.3949 1.0816 1.3839 1.4026 1.0948 1.0946 1.0941 1.3917 1.3949 1.0861 1.3948 1.0861 1.4021 1.0851 1.3988 1.0832 1.3988 1.0872 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 11 3 4 4 4 7 7 9 6 6 6 14 14 27 11 11 11 12 12 13 6 6 15 6 6 6 31 31 32 2 2 4 8 8 8 18 18 34 5 5 8 7 7 7 36 36 37 9 9 20 9 9 21 13 13 19 12 12 12 41 41 42 3 3 17 15 15 23 16 16 23 17 17 25 1 1 20 19 19 26 22 22 26 24 24 25 3 4 4 4 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 11 30 30 13 7 9 10 9 10 10 14 27 28 27 28 28 12 13 29 13 29 29 15 16 16 31 32 33 32 33 33 4 8 8 18 34 35 34 35 35 8 17 17 36 37 38 37 38 38 20 39 39 21 40 40 19 22 22 41 42 43 42 43 43 17 24 24 23 44 44 23 45 45 25 46 46 20 21 21 26 47 47 26 48 48 25 49 49 109.4025 122.4897 118.6172 118.8604 103.7484 108.2857 112.3224 106.7901 111.9976 108.3129 108.9284 115.1481 111.8648 110.0334 106.4414 105.9975 106.8671 110.2865 109.8989 106.2894 113.2792 107.6345 109.183 118.4101 118.3777 123.2122 112.3907 112.356 111.1656 105.3292 107.2562 108.0028 124.7315 122.7992 112.466 112.9873 108.9832 111.2889 108.5079 108.7579 106.047 118.1182 115.2498 126.632 109.5126 112.0938 111.9675 107.3967 106.8515 108.7831 118.3864 122.6598 118.9459 118.3941 125.5561 116.0496 102.2484 138.6876 119.064 109.9378 110.9972 111.8172 107.9258 107.5033 108.5159 109.3509 126.353 124.296 120.0121 120.0074 119.9798 120.0023 120.0919 119.9058 118.1742 121.8262 119.9979 120.0008 120.0063 119.9929 116.0292 122.1397 121.8311 121.1258 119.3702 119.5037 121.3108 119.3196 119.3697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 19 5 5 11 11 11 30 30 30 6 6 30 30 3 3 4 4 4 9 9 9 10 10 10 4 4 7 7 10 10 4 4 4 7 7 7 9 9 9 6 6 6 27 27 27 28 28 28 12 12 13 13 29 29 11 11 11 13 13 13 29 29 29 11 11 12 12 29 29 6 6 16 16 6 6 15 15 8 8 8 34 34 34 35 35 35 5 5 8 8 9 9 39 39 9 9 40 40 13 13 22 22 13 13 19 19 3 3 17 17 15 15 44 44 16 16 45 45 17 17 46 46 19 19 47 47 22 22 48 48 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 5 19 19 6 6 6 6 6 6 11 11 11 11 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 13 17 24 7 9 10 7 9 10 2 8 2 8 8 17 14 27 28 14 27 28 14 27 28 15 16 15 16 15 16 31 32 33 31 32 33 31 32 33 36 37 38 36 37 38 36 37 38 2 4 2 4 2 4 18 34 35 18 34 35 18 34 35 5 17 5 17 5 17 20 39 20 39 21 40 21 40 41 42 43 41 42 43 41 42 43 19 22 19 22 23 44 23 44 23 45 23 45 3 24 3 24 25 46 25 46 26 47 26 47 1 21 1 21 1 20 1 20 26 48 26 48 25 49 25 49 24 49 24 49 0.0159 -0.0151 179.9859 63.5587 -60.6437 -179.9952 -114.3376 121.4599 2.1085 -0.0073 -179.3652 177.8841 -1.4737 -179.9704 -0.0115 56.9452 -64.7427 176.6308 -178.6584 59.6537 -58.9728 -58.5111 179.8009 61.1744 -58.1002 121.8849 179.7814 -0.2335 59.9938 -120.021 63.0948 -55.4988 -176.6697 179.5228 60.9292 -60.2417 -58.431 -177.0246 61.8045 -175.028 -55.9375 66.6405 -50.4525 68.638 -168.784 63.0828 -177.8267 -55.2487 -4.1035 175.2687 121.4811 -59.1468 -120.495 58.8772 -179.2312 -58.5288 58.0723 57.1225 177.8248 -65.5741 -63.6819 57.0204 173.6215 116.5228 -63.4308 -119.6186 60.4277 0.3061 -179.6476 179.9757 1.0081 -0.0087 -178.9762 -179.9695 -0.1564 0.0149 179.828 174.5122 55.177 -66.1582 53.5397 -65.7955 172.8692 -61.392 179.2728 57.9375 0.0027 -179.9938 179.9575 -0.039 -0.0005 -179.7079 179.0062 -0.7012 -0.0119 179.9427 -179.8426 0.1119 0.0077 -179.9933 -179.995 0.004 -179.9995 0.477 0.0044 -179.5191 179.9989 -0.0242 0.0001 179.977 -179.9714 0.0029 -0.2639 179.7104 179.9777 0.0033 0.0231 -179.9513 -0.0171 -179.8533 179.5155 -0.3207 -0.0129 179.9548 -179.9898 -0.0222 0.0219 -179.9458 179.8578 -0.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 18061 LenP2D= 56189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.18D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00128 0.00229 0.00243 0.00319 0.00445 0.00529 0.00656 0.01122 0.01337 0.01515 0.01694 0.02059 0.02081 0.02085 0.02105 0.02124 0.02136 0.02153 0.02155 0.02156 0.02157 0.02163 0.02180 0.02217 0.02224 0.02310 0.02314 0.02388 0.02526 0.02849 0.03461 0.03562 0.04222 0.04569 0.04804 0.04866 0.04987 0.05238 0.05366 0.05396 0.05500 0.05599 0.05609 0.05657 0.06448 0.06534 0.07912 0.08379 0.08653 0.12093 0.12291 0.14687 0.15218 0.15791 0.15933 0.15961 0.15989 0.15999 0.15999 0.16000 0.16000 0.16002 0.16005 0.16006 0.16015 0.16033 0.16044 0.16159 0.16174 0.16582 0.17042 0.18561 0.18974 0.20900 0.21222 0.21924 0.22013 0.22099 0.22492 0.22609 0.23487 0.24104 0.24783 0.24983 0.25046 0.25079 0.25834 0.26792 0.27503 0.28267 0.28459 0.28923 0.29752 0.30127 0.30623 0.31037 0.32980 0.33673 0.33746 0.33936 0.34022 0.34075 0.34132 0.34160 0.34195 0.34259 0.34281 0.34317 0.34352 0.34465 0.34615 0.34874 0.35141 0.35194 0.35268 0.35354 0.35566 0.35662 0.35773 0.36058 0.37982 0.41811 0.41904 0.42659 0.43497 0.44639 0.45108 0.45454 0.45761 0.46279 0.46427 0.46703 0.47238 0.48277 0.49410 0.49703 0.51297 0.54053 0.59877 0.90000 RFO step: Lambda=-2.97138232D-08. 1 2 0.00117928 0.00000083 0.00000074 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.66843 2.39550 2.81575 2.65230 2.82629 2.60585 1.93357 2.55017 2.95447 2.93220 2.93818 2.91401 2.08751 2.09199 2.94288 2.93537 2.85857 2.09577 2.68262 2.67742 2.08833 2.08890 2.08388 2.91328 2.09054 2.08669 2.74501 2.08800 2.08726 2.08882 2.66372 2.07023 2.67097 2.06514 2.68445 2.68149 2.08777 2.09026 2.08807 2.65735 2.65463 2.06714 2.65083 2.06718 2.66130 2.06771 2.66761 2.06530 2.69796 2.06866 2.07020 1.86880 2.17543 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2.08667 2.74499 2.08800 2.08728 2.08883 2.66370 2.07025 2.67097 2.06516 2.68447 2.68150 2.08777 2.09026 2.08807 2.65734 2.65463 2.06714 2.65081 2.06717 2.66128 2.06772 2.66760 2.06530 2.69797 2.06866 2.07020 1.86879 2.17557 2.04998 2.05756 1.85077 1.91835 1.91337 1.85371 1.95780 1.93062 1.88685 2.00429 1.88490 1.88469 1.90746 1.89901 1.87972 1.93598 1.89967 1.90028 1.96608 1.89394 1.86563 2.08128 2.13646 2.06379 1.93663 1.94553 1.91531 1.89772 1.87817 1.88859 2.15739 2.13555 1.98997 1.96925 1.88019 1.90415 1.92382 1.93242 1.84942 2.07539 1.95871 2.24908 1.91802 1.94117 1.96367 1.87664 1.87327 1.88773 2.12202 2.08879 2.07219 2.11631 2.10345 2.06328 1.82792 2.36262 2.09241 1.92818 1.94475 1.94759 1.88269 1.88170 1.87620 1.91856 2.20964 2.15494 2.06105 2.12310 2.09900 2.06552 2.12178 2.09586 2.05242 2.11002 2.12041 2.07207 2.07345 2.13766 2.02314 2.12674 2.13330 2.11735 2.08737 2.07843 2.12598 2.07726 2.07992 0.00271 0.00220 3.13354 1.09706 -1.06255 -3.09713 -2.05860 2.06497 0.03039 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-0.00724 3.14086 3.12550 -0.00959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.006306 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.574563e-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 1 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 22 24 24 25 25 26 23 11 5 19 6 11 30 13 7 9 10 14 27 28 11 12 13 29 15 16 31 32 33 18 34 35 17 36 37 38 20 39 21 40 19 22 41 42 43 24 23 44 23 45 25 46 26 47 26 48 49 1.4121 1.2676 1.49 1.4035 1.4956 1.379 1.0232 1.3495 1.5634 1.5517 1.5548 1.542 1.1047 1.107 1.5573 1.5533 1.5127 1.109 1.4196 1.4168 1.1051 1.1054 1.1027 1.5416 1.1063 1.1042 1.4526 1.1049 1.1045 1.1054 1.4096 1.0955 1.4134 1.0928 1.4205 1.419 1.1048 1.1061 1.105 1.4062 1.4048 1.0939 1.4028 1.0939 1.4083 1.0942 1.4116 1.0929 1.4277 1.0947 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 11 3 4 4 4 7 7 9 6 6 6 14 14 27 11 11 11 12 12 13 6 6 15 6 6 6 31 31 32 2 2 4 8 8 8 18 18 34 5 5 8 7 7 7 36 36 37 9 9 20 9 9 21 13 13 19 12 12 12 41 41 42 3 3 17 15 15 23 16 16 23 17 17 25 1 1 20 19 19 26 22 22 26 24 24 25 3 4 4 4 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 19 11 30 30 13 7 9 10 9 10 10 14 27 28 27 28 28 12 13 29 13 29 29 15 16 16 31 32 33 32 33 33 4 8 8 18 34 35 34 35 35 8 17 17 36 37 38 37 38 38 20 39 39 21 40 40 19 22 22 41 42 43 42 43 43 17 24 24 23 44 44 23 45 45 25 46 46 20 21 21 26 47 47 26 48 48 25 49 49 107.0742 124.6431 117.4582 117.8941 106.0379 109.9164 109.6289 106.2132 112.1696 110.6206 108.1014 114.843 107.998 107.9849 109.2798 108.8084 107.6996 110.9205 108.8452 108.8782 112.6492 108.5164 106.8913 119.2498 122.4042 118.2512 110.9619 111.476 109.7361 108.7265 107.6109 108.2099 123.6059 122.3581 114.0203 112.8312 107.7243 109.097 110.2286 110.7201 105.9659 118.9049 112.2286 128.8665 109.8945 111.2205 112.5123 107.523 107.3296 108.1586 121.5795 119.6801 118.7295 121.2528 120.5179 118.2212 104.731 135.3687 119.8866 110.4765 111.4282 111.5882 107.8688 107.8123 107.4983 109.9266 126.6019 123.4688 118.0908 121.6447 120.2625 118.3466 121.5701 120.0815 117.5955 120.894 121.4911 118.7218 118.7997 122.478 115.9176 121.8529 122.2294 121.3147 119.5977 119.0857 121.8098 119.0176 119.1715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 19 5 5 11 11 11 30 30 30 6 6 30 30 3 3 4 4 4 9 9 9 10 10 10 4 4 7 7 10 10 4 4 4 7 7 7 9 9 9 6 6 6 27 27 27 28 28 28 12 12 13 13 29 29 11 11 11 13 13 13 29 29 29 11 11 12 12 29 29 6 6 16 16 6 6 15 15 8 8 8 34 34 34 35 35 35 5 5 8 8 9 9 39 39 9 9 40 40 13 13 22 22 13 13 19 19 3 3 17 17 15 15 44 44 16 16 45 45 17 17 46 46 19 19 47 47 22 22 48 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 5 19 19 6 6 6 6 6 6 11 11 11 11 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 13 17 24 7 9 10 7 9 10 2 8 2 8 8 17 14 27 28 14 27 28 14 27 28 15 16 15 16 15 16 31 32 33 31 32 33 31 32 33 36 37 38 36 37 38 36 37 38 2 4 2 4 2 4 18 34 35 18 34 35 18 34 35 5 17 5 17 5 17 20 39 20 39 21 40 21 40 41 42 43 41 42 43 41 42 43 19 22 19 22 23 44 23 44 23 45 23 45 3 24 3 24 25 46 25 46 26 47 26 47 1 21 1 21 1 20 1 20 26 48 26 48 25 49 25 49 24 49 24 0.1294 0.1443 179.5524 62.8551 -60.879 -177.4455 -117.9522 118.3137 1.7472 -1.5361 177.0514 179.2745 -2.138 179.6877 -0.3546 52.3099 -69.8975 173.8993 174.5491 52.3418 -63.8615 -64.6675 173.1252 56.922 -41.3286 142.2754 -163.7312 19.8728 74.041 -102.3551 61.2687 -60.0754 -179.9377 -179.4921 59.1639 -60.6985 -56.3188 -177.6629 62.4747 -178.2144 -59.2672 62.2548 -56.7028 62.2444 -176.2336 60.6455 179.5927 -58.8853 -23.0031 158.3895 101.4748 -77.1325 -142.346 39.0466 -176.9657 -55.0676 59.5302 60.7436 -177.3583 -62.7605 -57.4059 64.4922 179.09 120.633 -59.3166 -115.9147 64.1357 3.1853 -176.7643 -176.896 4.3201 -0.35 -179.134 176.5769 -4.4723 0.1466 179.0974 178.2796 58.3849 -61.7917 57.8043 -62.0904 177.7331 -59.1197 -179.0145 60.809 0.4412 -178.1469 -179.6064 1.8055 0.3907 -179.1032 179.1859 -0.308 0.005 179.5288 -178.9692 0.5546 -0.3414 -179.7718 178.5146 -0.9159 179.2685 0.8423 0.8435 -177.5827 -179.0484 0.8454 0.2846 -179.8216 -179.9505 -0.2327 -0.4493 179.2685 179.7565 0.0389 0.2254 -179.4922 -0.2118 -179.7045 178.2044 -1.2882 0.3765 -179.999 -179.5169 0.1077 -0.4165 179.9595 179.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.23530319999975 AuxInfo=1/0/N:18,14,10,12,7,25,26,22,24,15,16,20,21,9,23,8,17,19,13,11,6,1,4,5,2,3/E:(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,24.2,25.1/rA:49FO1ONN2CCCC3CC3CC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s6;;s6;s6;s2s4s8;s8;s5s8;s7;s9;s9;s13;s12;s3s17;s15;s16;s17;s1s20s21;s19;s22;s24s25;s7;s7;s8;s4;s10;s10;s10;s12;s12;s14;s14;s14;s15;s16;s18;s18;s18;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.949274 0.000000 8.406153 5.484091 0.000000 6.311715 2.320220 4.384312 0.000000 8.428295 4.576651 1.389631 3.480361 0.000000 5.620528 2.871799 5.576312 1.444019 4.823747 0.000000 6.368319 3.050876 6.809017 2.431881 5.854960 1.555444 0.000000 7.576062 2.428986 3.574441 2.428948 2.429383 3.807293 4.392475 0.000000 4.084846 3.065132 5.969380 2.475488 5.481602 1.535682 2.562646 4.466256 0.000000 6.294215 4.356577 5.754308 2.400102 5.142591 1.544834 2.513153 4.780950 2.506784 0.000000 6.412973 1.229517 4.449972 1.388142 3.459637 2.483055 3.030211 1.532122 3.073655 3.737613 0.000000 8.095342 2.765002 4.531936 3.765445 3.536155 5.001558 5.339720 1.541636 5.460646 6.163988 2.522282 0.000000 7.477187 3.462591 2.129553 2.905492 1.316858 4.262432 5.256378 1.513142 4.712636 4.946463 2.493017 2.551485 0.000000 7.877001 3.864642 7.037912 2.964178 5.918688 2.602218 1.527391 4.583172 3.949974 3.029832 3.582014 5.556154 5.565221 0.000000 3.638270 3.784237 5.387672 3.005302 5.219897 2.500123 3.834651 4.713019 1.373193 3.010941 3.600207 5.754725 4.518344 5.092625 0.000000 3.638212 3.349735 7.202737 3.527002 6.662803 2.499791 2.780865 5.300495 1.373298 3.549020 3.807925 6.031592 5.763375 4.307651 2.416086 0.000000 6.764596 3.854238 2.239551 3.609957 2.281148 4.738124 5.899229 2.589057 4.748436 5.458676 3.171558 3.221431 1.383797 6.492368 4.232131 5.748523 0.000000 9.397561 4.283092 4.525092 4.979019 3.643212 6.323723 6.716573 2.555773 6.850251 7.330603 3.896144 1.523460 3.043116 6.750042 7.007290 7.511585 3.702413 0.000000 7.454990 5.140410 1.360932 4.445212 2.244934 5.531126 6.830128 3.639461 5.580970 5.924684 4.318519 4.388296 2.154703 7.331791 4.842843 6.715040 1.383937 4.552694 0.000000 2.368172 4.611768 6.249849 4.314237 6.270183 3.781760 4.937545 5.750776 2.377518 4.303143 4.674314 6.586671 5.476696 6.313730 1.394875 2.789647 4.889661 7.829887 5.465076 0.000000 2.368182 4.262505 7.868381 4.692635 7.513964 3.781646 4.172452 6.241284 2.377727 4.695499 4.836122 6.829846 6.541734 5.699622 2.789872 1.394904 6.248367 8.284183 7.176630 2.415908 0.000000 5.903559 3.814058 3.554104 4.195332 3.670939 5.076419 6.180905 3.352582 4.688403 6.000919 3.560349 3.580395 2.607264 7.025310 4.106100 5.445840 1.402584 4.236614 2.401756 4.396205 5.667668 0.000000 1.339424 4.815967 7.450036 5.010794 7.343151 4.281104 5.072778 6.437603 2.745422 5.000907 5.202246 7.081662 6.417485 6.568119 2.416170 2.416020 5.871506 8.430336 6.625145 1.394907 1.394843 5.192099 0.000000 7.465582 6.190676 2.456523 5.590749 3.594726 6.509539 7.894306 4.951897 6.304900 6.832053 5.498320 5.565209 3.510033 8.528622 5.334724 7.388793 2.454135 5.675923 1.391736 5.655905 7.623789 2.850512 6.842546 0.000000 5.862351 5.103483 4.086350 5.370686 4.608497 6.104007 7.318381 4.718251 5.495263 6.883498 4.893413 4.920787 3.775627 8.253203 4.635411 6.219468 2.406306 5.401235 2.737030 4.580669 6.178640 1.402134 5.415401 2.438631 0.000000 6.679935 6.139875 3.666816 5.960241 4.576738 6.736944 8.085075 5.362821 6.237411 7.252085 5.704554 5.753666 4.116948 8.919494 5.212519 7.134973 2.787699 6.013006 2.366901 5.214827 7.136513 2.439306 6.250901 1.398815 1.398781 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5.629707 4.175566 5.146923 0.000000 3.707053 3.789707 7.292260 3.741104 6.800364 2.602164 2.946982 5.647779 1.416829 3.489694 4.165705 6.546152 5.937274 4.485688 2.434475 0.000000 6.455689 3.657278 2.312337 3.902763 2.326868 4.996772 6.087199 2.675060 4.777726 5.855885 3.212292 3.324808 1.452595 6.732045 3.967894 5.856537 0.000000 9.734252 4.387996 4.642502 5.004418 3.638035 6.417502 6.820156 2.578339 6.976629 7.371842 3.948887 1.541639 3.082832 6.674655 6.856220 8.008026 3.874742 0.000000 6.879238 5.004503 1.403538 4.834075 2.327694 5.886414 7.148569 3.761015 5.618508 6.467845 4.417001 4.505177 2.275389 7.780214 4.565396 6.753651 1.420547 4.720911 0.000000 2.423595 4.509489 5.640300 4.278810 5.724718 3.876090 5.043321 5.533537 2.469396 4.442015 4.555648 6.578672 5.066974 6.415207 1.409581 2.828795 4.474975 7.769737 4.904735 0.000000 2.422844 4.690630 7.733042 4.892142 7.487916 3.902137 4.353226 6.555132 2.466391 4.665983 5.172393 7.389923 6.611505 5.894200 2.822390 1.413418 6.229144 8.816989 7.007734 2.461174 0.000000 5.735774 3.472261 3.645726 4.408995 3.725845 5.248695 6.177537 3.416594 4.715437 6.336942 3.534151 3.703658 2.656547 7.024177 3.962612 5.508742 1.418985 4.473596 2.457700 4.156329 5.665340 0.000000 1.412072 4.970242 6.986498 5.073936 6.997343 4.364581 5.195521 6.477055 2.814624 5.021486 5.303020 7.377889 6.212322 6.695495 2.413517 2.418318 5.605486 8.684359 6.172385 1.404767 1.402760 5.038294 0.000000 6.716817 5.995235 2.510169 5.998074 3.701166 6.880067 8.175568 5.078084 6.346701 7.450072 5.586499 5.693908 3.636873 8.956271 5.133283 7.332821 2.489708 5.880664 1.406209 5.089712 7.323097 2.903734 6.288015 0.000000 5.494289 4.743279 4.169558 5.628675 4.680507 6.311658 7.311210 4.791938 5.524500 7.313250 4.877771 5.044974 3.845492 8.282661 4.562315 6.165850 2.418305 5.653470 2.779292 4.324798 6.008569 1.408297 5.132919 2.481062 0.000000 6.019069 5.850565 3.731274 6.309089 4.667762 7.040578 8.219327 5.465641 6.277327 7.812744 5.742800 5.882925 4.218385 9.153015 5.105071 7.039590 2.807896 6.250867 2.388598 4.792309 6.835084 2.472168 5.773570 1.411638 1.427697 0.000000 6.366063 2.511128 7.358264 2.809642 6.359234 2.175291 1.104661 4.419333 2.743247 3.503007 2.941457 5.006583 5.406232 2.173249 4.007375 2.870630 5.874496 6.499284 7.070244 5.023092 4.164803 5.751077 5.053461 8.045979 6.880290 7.931372 0.000000 6.468992 4.078177 8.121182 3.444024 7.177068 2.176850 1.107032 5.627012 2.836252 2.751386 4.172426 6.493862 6.454808 2.168896 4.228645 2.777586 6.968586 7.920245 7.974797 5.229185 4.131701 6.984177 5.155484 8.918164 8.015642 8.909807 1.785884 0.000000 8.454505 3.280093 3.945968 2.602393 2.490897 4.076142 4.686591 1.109035 4.969715 4.743447 2.184674 2.176456 2.119691 4.490574 5.002757 6.194488 3.513523 2.789896 4.352004 6.217566 7.224154 4.444951 7.203457 5.739606 5.783218 6.316371 4.752982 5.754882 0.000000 7.079604 3.223602 4.388975 1.023199 3.262965 2.166800 3.238229 2.545221 3.226818 2.472020 2.066069 4.009459 2.999710 3.403443 3.402077 4.560530 4.018844 4.997042 4.720368 4.783486 5.676577 4.814111 5.734236 5.960475 6.008571 6.493413 3.722325 4.111248 2.316497 0.000000 6.155783 4.784790 5.633816 2.703486 5.012930 2.206373 3.532696 4.879883 2.732752 1.105097 4.016103 6.352093 4.923959 4.159034 2.879719 3.869420 5.477708 7.409313 5.870363 4.065888 4.824256 6.075131 4.872454 6.780141 6.935924 7.250763 4.352334 3.769321 4.794268 2.496244 0.000000 7.473282 4.817278 6.558193 2.701356 5.580607 2.213106 2.820806 4.915246 3.496646 1.105399 4.038413 6.243149 5.442536 2.821814 4.176504 4.459391 6.314883 7.305662 6.920036 5.487101 5.707987 6.939006 6.106549 8.020039 8.016572 8.498264 3.848910 3.102083 4.572940 2.466228 1.796530 0.000000 6.246348 5.116746 7.267184 3.408693 6.537003 2.188946 2.805610 5.860754 2.764483 1.102743 4.670065 7.162278 6.226745 3.529020 3.584887 3.329526 6.755637 8.395639 7.362223 4.632601 4.434253 7.104810 4.954347 8.244769 7.993010 8.515318 3.769096 2.535503 5.810407 3.562686 1.781764 1.788800 0.000000 8.894461 2.853723 5.642384 3.881688 4.428268 5.058250 5.062722 2.164010 5.743285 6.221343 2.730346 1.106266 3.480267 4.878355 6.039060 6.580260 4.319458 2.186288 5.546150 7.064896 7.541517 4.581898 7.730257 6.744972 5.942632 6.879065 4.609898 6.146767 2.507965 4.204767 6.554645 6.162611 7.126052 0.000000 7.934734 2.663853 4.853246 4.134896 4.013385 5.290987 5.615943 2.180480 5.515124 6.557491 2.787407 1.104229 2.817766 5.880643 5.479131 6.319646 3.087823 2.191015 4.384704 6.238024 6.999038 3.048476 6.938681 5.388465 4.321613 5.324218 5.047623 6.647396 3.086661 4.556566 6.692118 6.764935 7.445761 1.764985 0.000000 8.677020 4.402393 8.668795 3.995713 7.415011 3.559360 2.181349 5.478029 4.762052 4.144183 4.392944 5.991200 6.729390 1.104920 6.022019 5.008627 7.594860 7.248793 8.718818 7.211166 6.382135 7.771415 7.331149 9.881587 9.031352 9.993737 2.487616 2.507086 5.323775 4.474739 5.192178 3.824435 4.343875 5.290281 6.400106 0.000000 8.420802 3.423950 7.053796 2.669872 5.730380 2.886712 2.197913 3.853489 4.289506 3.562551 3.020132 4.501777 5.129711 1.104528 5.267000 5.002322 6.154857 5.668895 7.223417 6.586982 6.377730 6.546223 7.028588 8.473202 7.878414 8.734092 2.543159 3.098444 3.570650 2.987952 4.402789 3.153888 4.199463 3.919930 5.081113 1.782059 0.000000 8.523260 4.717830 7.897838 3.378636 6.676800 2.929525 2.214700 5.232784 4.382061 2.880408 4.263476 6.140230 6.269654 1.105354 5.477033 4.967512 7.248550 7.283518 8.157977 6.780913 6.373542 7.687240 7.128381 9.351509 8.922457 9.672119 3.111857 2.535222 4.866686 3.516940 3.883019 2.244926 3.179759 5.666846 6.696986 1.780518 1.789629 0.000000 4.580961 3.660190 4.051959 2.599881 3.837512 2.751080 4.241138 3.865794 2.180708 3.169686 3.126841 5.197118 3.386255 5.261255 1.095520 3.430749 3.314401 6.266526 3.749355 2.161393 3.917790 3.674195 3.404002 4.462561 4.359631 4.707980 4.459759 4.752494 4.332247 2.810171 2.620733 3.998869 3.825032 5.725430 5.180761 6.239459 5.204775 5.504888 0.000000 4.576418 4.045353 8.117411 4.094798 7.478927 2.828745 2.571617 6.066930 2.184993 3.708988 4.519086 6.859742 6.585221 4.057166 3.434158 1.092825 6.645084 8.365650 7.636484 3.921310 2.157046 6.297198 3.401309 8.298444 7.049031 8.004519 2.452854 2.127082 6.537824 4.948559 4.345163 4.526357 3.400638 6.716891 6.681119 4.374252 4.733045 4.579394 4.347797 0.000000 10.394868 4.961887 5.617945 5.898746 4.711218 7.249054 7.496630 3.533846 7.773259 8.296232 4.746051 2.188351 4.094755 7.315744 7.715036 8.698195 4.700921 1.104802 5.577319 8.567364 9.475551 5.072261 9.391821 6.620544 6.170770 6.849883 7.060490 8.589976 3.794363 5.983546 8.401640 8.229198 9.288541 2.518510 2.533277 7.763434 6.302443 8.001735 7.206742 8.994435 0.000000 10.381130 4.910905 4.839723 5.101241 3.673369 6.550500 6.932992 2.838828 7.313999 7.330621 4.263964 2.201388 3.443835 6.571099 7.253683 8.424886 4.509727 1.106118 5.214397 8.288724 9.345198 5.314030 9.256911 6.467181 6.524121 7.013473 6.756817 8.037604 2.596465 4.912086 7.376769 7.106037 8.385273 2.560835 3.116459 7.160524 5.510373 7.053018 6.584916 8.736490 1.787183 0.000000 9.577740 4.811051 3.903340 5.316180 3.180126 6.750803 7.364071 2.867367 7.151306 7.640753 4.315181 2.202518 2.786785 7.365458 6.808587 8.235501 3.352459 1.104957 3.961415 7.606597 8.922928 4.062916 8.615605 5.036016 5.084578 5.491367 7.076168 8.444186 3.181146 5.239617 7.522358 7.659055 8.680827 3.113951 2.560771 8.033072 6.408115 7.926866 6.133219 8.721887 1.785602 1.783090 0.000000 2.650938 5.192909 5.290665 4.938361 5.658509 4.754813 6.024137 5.876288 3.466681 5.205786 5.142353 6.914991 5.135561 7.329157 2.191219 3.922509 4.342433 7.957281 4.482962 1.093885 3.445175 4.062949 2.172277 4.412521 3.935226 4.118397 6.011415 6.269292 6.574358 5.304912 4.646793 6.208864 5.468984 7.539523 6.545311 8.174457 7.411351 7.660949 2.510255 5.014845 8.769646 8.501462 7.642551 0.000000 2.647350 5.471262 8.792627 5.858044 8.548810 4.793543 4.988731 7.504783 3.463852 5.540520 6.086257 8.235766 7.627421 6.515113 3.916113 2.193926 7.208212 9.693969 8.015361 3.444248 1.093902 6.530068 2.168552 8.265505 6.793839 7.669193 4.719256 4.606590 8.191059 6.679625 5.785131 6.550869 5.171023 8.316317 7.786813 6.855856 7.084004 7.019452 5.011419 2.503102 10.287694 10.254201 9.838118 4.335101 0.000000 5.687186 2.710621 4.503796 4.172584 4.278609 4.920376 5.609886 3.273477 4.420040 6.198414 3.117548 3.334230 3.015662 6.468671 3.976525 5.057729 2.192067 4.364631 3.455151 4.257810 5.293909 1.094183 4.910853 3.997564 2.188699 3.470146 5.030346 6.421718 4.374921 4.766921 6.126926 6.790605 6.918533 4.025133 2.512333 7.106069 6.012702 7.245782 3.903515 5.717704 4.846944 5.257159 4.208114 4.417527 6.081007 0.000000 7.353760 7.018158 2.826855 6.817864 4.234805 7.684932 9.050028 5.950277 7.167465 8.095029 6.523685 6.616966 4.457321 9.802185 5.888255 8.178970 3.481239 6.662703 2.189519 5.786876 8.127864 3.996606 7.014937 1.092908 3.480835 2.198350 8.996883 9.765841 6.495497 6.666717 7.323630 8.639403 8.877274 7.683139 6.388358 10.766181 9.324241 10.116832 5.160978 9.173748 7.415073 7.158407 5.747192 4.993030 9.073047 5.090371 0.000000 5.253056 5.098360 5.263808 6.277151 5.722422 6.805490 7.675176 5.559868 5.871162 7.903733 5.473099 5.658987 4.790984 8.739926 5.008675 6.276815 3.416747 6.349931 3.873601 4.561762 5.940009 2.168986 5.093528 3.458369 1.094687 2.180860 7.130436 8.308215 6.607530 6.780638 7.603407 8.669487 8.490569 6.458975 4.793671 9.403149 8.401347 9.452180 5.023021 7.122046 6.739610 7.293331 5.859856 4.221705 6.583396 2.520695 4.370248 0.000000 6.184441 6.819732 4.654429 7.323844 5.704610 7.961641 9.144209 6.556441 7.075933 8.703859 6.784461 6.928143 5.311313 10.146815 5.858785 7.722956 3.903171 7.259534 3.388559 5.323040 7.343332 3.452518 6.183952 2.166368 2.182466 1.095502 8.837321 9.775160 7.411657 7.524087 8.105829 9.441515 9.341329 7.916604 6.312742 10.975695 9.770261 10.666244 5.550814 8.714570 7.797984 8.045011 6.465853 4.524914 8.097114 4.361792 2.526125 2.493837 0.000000 0.2373667 0.1803923 0.1232450 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= 292 292 293 294 294 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17980 LenP2D= 55774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.66D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 298 298 298 298 298 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1171.76498603723 -1171.32987933939 0.435106697840 -1171.88235299161 -0.552473652222 -1172.19269630063 -0.310343309018 -1172.23671346160 -0.044017160969 -1172.27556863377 -0.038855172168 -1172.27683322534 -0.001264591569 -1172.27724669100 -0.000413465665 -1172.27732081891 -0.000074127912 -1172.27732858008 -0.000007761167 -1172.27751142778 -0.000182847699 -1172.27751938193 -0.000007954153 -1172.27751812247 0.000001259464 -1172.27751966876 -0.000001546291 -1172.27751970110 -0.000000032345 -1172.27751970280 -0.000000001698 -1172.27751970298 -0.000000000176 -1172.27751970299 -0.000000000016 -1172.27751970 18 1.168434496785e+03 -7.540748499760e+03 2.797121464319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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. -8.43461838e-03 2.01033137e-03 -3.79065644e-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 9 8 8 7 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 0.015457924 0.047105962 0.016156357 0.028809128 0.009334232 0.039607714 -0.036443101 0.018814504 -0.053191789 -0.017747752 0.003946472 0.013700629 0.001611984 -0.031790021 -0.006650690 0.023416378 -0.012550123 -0.010764666 0.007165341 -0.008577255 0.000199952 -0.004952976 0.001675547 0.005520534 -0.014643562 -0.055403431 -0.011560107 -0.000481871 0.001697068 -0.005528935 -0.021640610 -0.006789940 -0.043347764 -0.002345757 -0.000245981 0.001702571 0.037358752 -0.068045424 0.044737464 -0.000328616 -0.002468516 -0.001778950 -0.004768113 0.025139740 -0.001844505 0.020972670 0.018514872 0.017542933 0.002682813 0.030506569 0.013690787 -0.002637589 -0.001109597 0.000748725 -0.012226622 0.030043078 -0.010431841 -0.007953339 0.016395421 -0.006330618 0.012427383 0.006554877 0.010457414 0.006645107 0.004808800 0.010971696 -0.013017990 -0.041999067 -0.013771877 -0.004268430 0.005967459 -0.005391543 0.010604292 -0.006484763 0.014684795 -0.008678901 0.008753761 -0.011249113 -0.002580500 0.006806218 0.004263420 0.005146675 0.005041765 -0.001131176 -0.004722685 -0.003367334 -0.005013057 -0.004824659 -0.000530090 -0.002740755 -0.002296288 0.007262060 -0.000542564 -0.000742740 -0.007610649 0.000084436 0.004085615 0.000356791 0.000483648 0.005675805 -0.002256407 0.000743912 0.004452172 0.004922085 0.000863908 0.002745811 -0.004493670 0.003572006 -0.007372739 -0.001441472 0.000275103 0.000109161 -0.002480256 -0.007402714 -0.004485477 -0.002557696 -0.003539892 -0.002415942 -0.007409841 -0.000792255 -0.002880668 -0.001174494 0.006158516 -0.003552325 -0.005525903 -0.003878792 -0.004586135 0.004274179 -0.003662099 -0.001624645 0.006729470 -0.001194581 0.004478707 0.002587353 0.004455642 0.003933565 -0.002666698 0.003996277 -0.003832338 0.001361006 -0.005445939 0.001837776 0.003156731 0.003575004 -0.001564690 0.005222607 -0.001007222 0.068045424 0.015438324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1172.31404610486 -1172.31406728503 -0.000021180167 -1172.31406653010 0.000000754929 -1172.31406744726 -0.000000917163 -1172.31406745547 -0.000000008210 -1172.31406746119 -0.000000005711 -1172.31406746164 -0.000000000452 -1172.31406746164 -0.000000000004 -1172.31406746169 -0.000000000045 -1172.31406746 9 1.166511558349e+03 -7.473124659082e+03 2.764582629547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 -24.269192 -18.841544 -18.742760 -14.060668 -14.036012 -10.009572 -9.987318 -9.975617 -9.970456 -9.961735 -9.937555 -9.933525 -9.928250 -9.927751 -9.925120 -9.923019 -9.919219 -9.917284 -9.916845 -9.916217 -9.915199 -9.904793 -9.903691 -9.900156 -9.890079 -9.885741 -1.096548 -1.029893 -0.955808 -0.860132 -0.821868 -0.795682 -0.790927 -0.744684 -0.724280 -0.703492 -0.691153 -0.690541 -0.683444 -0.664114 -0.649132 -0.598386 -0.586186 -0.574128 -0.565383 -0.558449 -0.550384 -0.547906 -0.518917 -0.513572 -0.486095 -0.477043 -0.468619 -0.454217 -0.441689 -0.438717 -0.425867 -0.418601 -0.416633 -0.411557 -0.408536 -0.400553 -0.394918 -0.388744 -0.387818 -0.384739 -0.380246 -0.368118 -0.364808 -0.357301 -0.349936 -0.348700 -0.346330 -0.342450 -0.336914 -0.331782 -0.324117 -0.318450 -0.315534 -0.312615 -0.311648 -0.306186 -0.304420 -0.295960 -0.294586 -0.293519 -0.281728 -0.268776 -0.238122 -0.237029 -0.232418 -0.224655 -0.221232 -0.205249 -0.086252 -0.049974 -0.043902 -0.039877 -0.035149 -0.010924 -0.000731 0.040742 0.052152 0.070116 0.079495 0.082609 0.087030 0.093581 0.098668 0.099953 0.105911 0.111577 0.113930 0.118187 0.123526 0.123862 0.131893 0.133604 0.138891 0.139875 0.142169 0.143876 0.150022 0.150919 0.156959 0.162338 0.166856 0.170241 0.178775 0.180834 0.182584 0.189749 0.193761 0.197864 0.200778 0.202242 0.205353 0.210925 0.216649 0.225091 0.233237 0.236105 0.239554 0.249463 0.253666 0.255513 0.262536 0.266771 0.267390 0.279538 0.283937 0.289540 0.293685 0.299872 0.304649 0.308096 0.309473 0.317426 0.322229 0.326646 0.333111 0.334563 0.340352 0.353862 0.355120 0.359010 0.361578 0.365124 0.369255 0.375077 0.382321 0.385074 0.387268 0.389436 0.396102 0.399003 0.403801 0.409223 0.420045 0.422898 0.430121 0.430657 0.439252 0.440476 0.447200 0.460273 0.464578 0.469327 0.471267 0.477301 0.484980 0.489583 0.499927 0.509316 0.512886 0.517366 0.529875 0.533602 0.545254 0.552270 0.565573 0.574577 0.581819 0.588814 0.593103 0.599043 0.602826 0.614170 0.619141 0.625345 0.637413 0.640654 0.670888 0.680437 0.690129 0.705505 0.720430 0.736923 0.744210 0.750594 0.777479 0.793472 0.804246 0.815920 0.848515 0.863138 0.873691 0.885697 0.890288 0.898953 0.904209 0.912965 0.927816 0.932756 0.936266 0.942077 0.958573 0.968826 0.983564 0.989188 0.991223 1.010162 1.024359 1.043789 1.044426 1.061473 1.065637 1.068488 1.072505 1.085082 1.098427 1.102267 1.112287 1.119176 1.125180 1.133019 1.141095 1.157595 1.164682 1.167517 1.192269 1.213880 1.220031 1.233076 1.235896 1.249091 1.282683 1.301629 1.320575 1.342077 1.362622 1.402948 1.446882 1.474950 1.476940 1.527374 1.579050 1.736495 1.799984 1.939423 22.291750 22.316452 22.482635 22.503279 22.524509 22.544828 22.565178 22.572291 22.576044 22.591249 22.608107 22.641616 22.651494 22.658263 22.663405 22.681026 22.694147 22.708303 22.711572 22.771637 22.781247 31.486978 31.538611 41.507291 41.594312 52.995958 37.167998 29.116194 29.116806 22.047502 22.044327 15.956470 15.957469 15.952571 15.960441 15.951862 15.955687 15.951122 15.954705 15.956602 15.954475 15.954529 15.955777 15.954181 15.954133 15.954479 15.954146 15.955240 15.957903 15.957104 15.956998 15.957231 3.673939 2.383653 2.447127 2.029170 2.094958 1.575365 1.576341 1.576778 1.544278 1.713081 1.606903 1.710859 1.600389 1.552954 1.486725 1.485726 1.605411 1.462408 1.651456 1.606364 1.540780 1.624037 1.459014 1.465951 1.529470 1.581804 1.488059 1.510083 1.562260 1.417537 1.379656 1.266882 1.295146 1.303046 1.318354 1.260747 1.196094 1.411463 1.594768 1.389253 1.572544 1.349885 1.661438 1.343143 1.434925 1.439198 1.559289 1.552275 1.871468 1.616443 1.217557 1.454538 1.535326 1.562289 1.466375 1.476416 1.906791 1.356667 1.472776 1.254709 1.509760 2.087713 1.260398 1.303726 1.823730 1.701232 1.749903 2.181027 1.760125 1.442819 1.701994 1.675174 1.983454 1.957726 2.822866 1.501888 2.111461 1.266607 1.449481 1.637537 1.347846 1.452020 1.639857 1.402562 1.355057 1.350807 1.366744 1.239683 1.202423 1.204584 1.260274 1.204234 1.394595 1.035321 1.191486 1.482172 1.689243 1.303264 1.216352 1.251614 1.148841 1.320820 1.471925 1.300823 1.178430 1.272857 1.289786 1.321486 1.204300 1.242168 1.434483 1.503392 1.481961 1.485782 1.421359 1.296964 1.249526 1.340093 1.910665 1.512067 1.591719 1.546368 1.493153 1.495345 1.407336 1.572874 1.416709 1.524137 1.673214 1.726629 1.491507 1.635469 1.551841 1.504362 1.716595 1.975755 1.671896 2.010500 1.788427 1.771303 1.679352 1.979238 2.184546 2.240600 1.802291 2.037073 2.065081 2.047126 1.851284 2.249553 1.826841 2.109533 1.776524 1.944216 2.287454 2.030818 2.186575 2.194255 1.891995 2.286951 2.115632 2.221000 2.270459 2.053933 1.990256 2.377380 2.026392 2.256539 1.854146 2.221543 1.958154 2.192120 1.962763 2.025960 2.037830 2.153961 1.982258 2.054675 2.463206 2.393830 2.442241 2.571609 2.481385 2.575569 2.175397 2.373978 2.013881 2.294926 2.566363 2.452449 2.103630 2.296405 2.412487 2.472409 2.443327 2.419751 2.509300 2.686631 2.749395 2.600622 2.918334 3.010397 2.828779 3.035320 3.170903 2.795510 2.974428 2.896989 2.885499 2.958498 2.953378 2.919359 2.912172 2.946649 2.985098 2.952166 2.969587 2.891359 2.808065 2.893442 2.741272 2.716378 2.886399 2.847052 2.771692 2.824563 2.790395 2.716014 2.689772 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300 301 302 303 304 305 306 1 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13098 0.86133 1.02526 0.91675 1.40429 1.11624 1.39619 0.49579 0.35845 0.50443 1.13250 0.85916 0.97038 0.86969 1.26065 1.03209 1.08761 0.39225 0.37256 0.27288 1.13264 0.85893 0.97897 0.91900 1.22552 0.92896 1.18098 0.42587 0.20469 0.36703 1.15919 0.83101 0.81836 0.77851 0.96356 1.15211 0.98695 0.14251 0.47910 0.12757 1.16042 0.82951 0.94379 0.85750 0.89885 0.81332 0.98886 0.22209 0.14793 0.19289 1.17444 0.81383 0.73116 0.55214 0.74888 0.88832 0.89363 0.00642 -0.00875 -0.01075 1.17427 0.81419 0.72157 0.65046 0.89341 0.85345 0.91762 0.14293 0.05528 0.17293 1.17427 0.81394 0.71687 0.69032 0.85733 0.88325 0.90751 0.04283 0.12685 0.10328 1.17440 0.81385 0.75259 0.43115 0.88244 0.88803 0.80878 -0.17381 -0.15477 0.06079 1.17423 0.81420 0.72248 0.72989 0.93218 0.92785 0.85362 0.27305 0.21680 0.14168 1.17454 0.81397 0.78175 0.31610 0.90158 0.74039 0.83666 0.06807 0.14112 0.03360 1.17429 0.81421 0.72363 0.63638 0.87185 0.93212 0.85193 0.05456 0.20119 0.12109 1.17441 0.81377 0.77065 0.37180 0.80698 0.91955 0.84121 0.16428 -0.09910 0.06637 1.17423 0.81431 0.72122 0.70746 0.92167 0.86760 0.91848 0.23494 0.14782 0.22721 1.17437 0.81397 0.75107 0.55126 0.90164 0.91287 0.80257 0.17119 0.01412 0.24467 1.17437 0.81402 0.75014 0.56990 0.89088 0.92536 0.80170 0.15964 0.08125 0.21213 1.17426 0.81379 0.74901 0.47926 0.85430 0.89154 0.90021 0.13685 -0.07920 0.00689 1.17424 0.81435 0.72307 0.69559 0.86457 0.92047 0.92293 0.13404 0.22875 0.21645 1.17440 0.81380 0.77454 0.33341 0.83661 0.90923 0.80895 0.14983 -0.09069 0.10409 1.17434 0.81410 0.74883 0.55872 0.88160 0.93955 0.81224 0.12620 0.12946 0.20894 1.17434 0.81411 0.74790 0.55790 0.89944 0.91251 0.82143 0.16788 0.06875 0.23177 1.17439 0.81395 0.75358 0.57577 0.81046 0.92016 0.87755 0.18886 0.04071 0.17596 1.17454 0.81397 0.78093 0.33428 0.92762 0.69102 0.86476 -0.03052 0.00481 0.12105 1.17433 0.81414 0.74750 0.56284 0.83579 0.89601 0.90077 0.21581 0.08104 0.14292 1.17440 0.81412 0.75215 0.54635 0.81130 0.91388 0.88312 0.18570 0.03634 0.15340 1.17444 0.81414 0.75753 0.53102 0.79375 0.93838 0.85941 0.15694 0.14022 0.02770 0.50970 0.22973 0.51575 0.29237 0.50920 0.25612 0.49505 0.18562 0.51015 0.25229 0.51084 0.26667 0.50960 0.24769 0.51280 0.26600 0.51292 0.25623 0.51016 0.26543 0.51108 0.25973 0.51256 0.27767 0.51492 0.24017 0.51801 0.23866 0.51060 0.26827 0.51039 0.27852 0.51052 0.25822 0.50960 0.23503 0.51018 0.23850 0.50952 0.20864 0.51075 0.23151 0.51445 0.25061 0.51461 0.24979 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 F O O N 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 -0.209722 -0.249777 -0.222587 -0.438870 -0.055161 0.210661 -0.396116 -0.316438 0.516542 -0.785980 0.192242 -0.381243 0.170089 -0.734934 -0.337723 -0.379372 0.073084 -0.694447 0.185823 -0.393976 -0.396005 -0.331387 0.317536 -0.371156 -0.270756 -0.193524 0.260577 0.191879 0.234678 0.319335 0.237557 0.222483 0.242713 0.221200 0.230847 0.224411 0.229193 0.209776 0.244912 0.243327 0.221128 0.211094 0.231261 0.255375 0.251323 0.281836 0.257745 0.234940 0.235607 0.00000 3.72857075e-01 -6.83204752e-01 -1.37914503e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9477 -1.7365 -0.3505 2.0091 -155.3173 -144.9250 -156.6106 -15.7504 -8.0638 2.3137 -3.0330 7.3593 -4.3263 -15.7504 -8.0638 2.3137 80.2407 1.6117 18.7567 -59.9022 -8.7656 40.1119 14.0134 12.4897 0.7513 22.6075 -6278.6797 -4506.3021 -1317.8503 0.1440 256.4977 -145.7064 53.6583 182.0223 72.4881 -1813.5361 -1318.6081 -931.0091 -29.7602 84.3805 32.8653 0 -1172.3140675 4.483E-9 8.083E-6 -2.254994,5.4714815,-3.2164874,-11.7100056,-5.9952071,1.7201741 C01 [X(C21H23F1N2O2)] 0.3728571 -0.6832048 -0.1379145 @ 0.000003051 0.000011260 0.000009970 -0.000018629 0.000005383 -0.000023025 -0.000016536 0.000004472 0.000013912 -0.000002709 0.000000923 -0.000011261 0.000022364 0.000008662 -0.000018041 0.000005502 -0.000001789 0.000008711 -0.000004367 -0.000008641 -0.000001737 -0.000002333 0.000010949 0.000001001 -0.000003150 -0.000002925 -0.000009286 -0.000000264 -0.000007855 -0.000003765 0.000022935 -0.000006550 0.000033920 0.000004991 -0.000000118 -0.000006804 -0.000029073 -0.000006347 -0.000008173 -0.000001355 0.000019469 -0.000008057 0.000006107 0.000004046 0.000014185 -0.000009470 -0.000001452 -0.000003945 0.000011386 -0.000014613 0.000000935 -0.000003008 0.000001504 -0.000005594 0.000003498 0.000004430 -0.000006108 0.000005315 0.000005672 0.000004003 0.000001227 0.000005670 0.000006647 0.000005531 -0.000005525 -0.000007856 0.000001152 -0.000016645 0.000002996 0.000005844 0.000002045 0.000007556 -0.000000825 -0.000003386 0.000009651 0.000000759 -0.000000147 -0.000002443 0.000006068 0.000000296 -0.000003270 -0.000000906 -0.000001515 -0.000009277 0.000001871 0.000001388 -0.000000130 -0.000004733 0.000006425 -0.000004009 0.000001714 0.000006137 0.000003871 0.000003086 -0.000002208 0.000002275 0.000000320 -0.000000383 -0.000002417 -0.000004166 0.000004298 -0.000000458 -0.000008018 -0.000015638 0.000004753 -0.000005106 -0.000000712 0.000000968 -0.000006662 -0.000003325 -0.000009608 0.000005776 -0.000000897 -0.000009433 0.000003397 0.000002678 -0.000002518 0.000003693 0.000002944 0.000008942 -0.000002494 -0.000000635 -0.000005126 0.000000931 -0.000002511 -0.000006084 -0.000001153 -0.000001615 -0.000005919 -0.000001912 -0.000000502 0.000007159 0.000000959 -0.000004877 0.000005084 -0.000004674 0.000002250 0.000013755 0.000000428 0.000003716 0.000004050 0.000002179 -0.000003583 0.000002486 0.000001458 -0.000000222 0.000007515 331.23530319999975 AuxInfo=1/0/N:18,14,10,12,7,25,26,22,24,15,16,20,21,9,23,8,17,19,13,11,6,1,4,5,2,3/E:(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,24.2,25.1/rA:49FO1ONN2CCCC3CC3CC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s6;;s6;s6;s2s4s8;s8;s5s8;s7;s9;s9;s13;s12;s3s17;s15;s16;s17;s1s20s21;s19;s22;s24s25;s7;s7;s8;s4;s10;s10;s10;s12;s12;s14;s14;s14;s15;s16;s18;s18;s18;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000178991 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H23FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.23530319999975 0 1 AuxInfo=1/0/N:18,14,10,12,7,25,26,22,24,15,16,20,21,9,23,8,17,19,13,11,6,1,4,5,2,3/E:(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,24.2,25.1/rA:49FO1ONN2CCCC3CC3CC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s6;;s6;s6;s2s4s8;s8;s5s8;s7;s9;s9;s13;s12;s3s17;s15;s16;s17;s1s20s21;s19;s22;s24s25;s7;s7;s8;s4;s10;s10;s10;s12;s12;s14;s14;s14;s15;s16;s18;s18;s18;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21597.inp" -scrdir="/scratch/" chk=000178991-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 000178991 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 19 16 16 14 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 18.9984033 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000306 0.000070 0.068507 0.024476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.568821e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2369.7163936577 306 716 306 94 94 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.23530319999975 AuxInfo=1/0/N:18,14,10,12,7,25,26,22,24,15,16,20,21,9,23,8,17,19,13,11,6,1,4,5,2,3/E:(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,24.2,25.1/rA:49FO1ONN2CCCC3CC3CC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s6;;s6;s6;s2s4s8;s8;s5s8;s7;s9;s9;s13;s12;s3s17;s15;s16;s17;s1s20s21;s19;s22;s24s25;s7;s7;s8;s4;s10;s10;s10;s12;s12;s14;s14;s14;s15;s16;s18;s18;s18;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.178177 0.000000 7.820070 5.473880 0.000000 6.442807 2.333113 4.792850 0.000000 8.032640 4.563547 1.490028 3.741411 0.000000 5.776492 2.936122 5.966607 1.495607 5.089630 0.000000 6.568597 3.133453 7.264240 2.504846 6.237308 1.563439 0.000000 7.668088 2.478962 3.716003 2.464754 2.466331 3.902614 4.559042 0.000000 4.226690 3.114381 6.006854 2.490705 5.460297 1.551653 2.585113 4.496065 0.000000 6.377893 4.416930 6.293966 2.439849 5.482152 1.554819 2.563981 4.845193 2.514803 0.000000 6.582916 1.267643 4.600997 1.378954 3.529935 2.546198 3.135895 1.557308 3.106976 3.776758 0.000000 8.482634 2.859717 4.646905 3.773079 3.544845 5.082691 5.407025 1.553328 5.596351 6.201829 2.562335 0.000000 7.266935 3.350862 2.269882 3.103309 1.349493 4.457361 5.478820 1.512691 4.702115 5.211321 2.497057 2.551617 0.000000 8.082813 3.832926 7.673304 2.988642 6.443179 2.616863 1.542029 4.680668 3.981009 3.153500 3.588873 5.421647 5.832876 0.000000 3.702178 3.569337 5.050560 2.906532 4.819278 2.564254 3.887412 4.440446 1.419581 3.186785 3.382949 5.629707 4.175566 5.146923 0.000000 3.707053 3.789707 7.292261 3.741105 6.800364 2.602164 2.946982 5.647779 1.416830 3.489695 4.165705 6.546153 5.937274 4.485688 2.434475 0.000000 6.455689 3.657278 2.312338 3.902762 2.326868 4.996773 6.087199 2.675061 4.777726 5.855886 3.212291 3.324808 1.452596 6.732045 3.967893 5.856537 0.000000 9.734252 4.387997 4.642501 5.004417 3.638035 6.417502 6.820156 2.578339 6.976629 7.371842 3.948887 1.541638 3.082832 6.674655 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6.493862 6.454808 2.168896 4.228646 2.777587 6.968586 7.920245 7.974798 5.229185 4.131702 6.984177 5.155484 8.918164 8.015642 8.909808 1.785884 0.000000 8.454506 3.280094 3.945968 2.602392 2.490897 4.076142 4.686591 1.109035 4.969715 4.743447 2.184674 2.176456 2.119691 4.490575 5.002757 6.194489 3.513524 2.789896 4.352005 6.217566 7.224155 4.444952 7.203457 5.739607 5.783218 6.316371 4.752982 5.754882 0.000000 7.079604 3.223602 4.388975 1.023199 3.262965 2.166800 3.238229 2.545221 3.226818 2.472021 2.066069 4.009458 2.999710 3.403443 3.402077 4.560531 4.018843 4.997041 4.720368 4.783486 5.676577 4.814110 5.734235 5.960475 6.008572 6.493413 3.722325 4.111248 2.316497 0.000000 6.155784 4.784789 5.633816 2.703487 5.012930 2.206372 3.532695 4.879883 2.732751 1.105097 4.016102 6.352092 4.923959 4.159034 2.879719 3.869420 5.477708 7.409313 5.870363 4.065888 4.824256 6.075131 4.872453 6.780141 6.935924 7.250763 4.352334 3.769321 4.794268 2.496244 0.000000 7.473282 4.817278 6.558193 2.701357 5.580607 2.213105 2.820806 4.915246 3.496645 1.105399 4.038413 6.243149 5.442536 2.821815 4.176504 4.459391 6.314883 7.305662 6.920036 5.487100 5.707986 6.939006 6.106548 8.020039 8.016572 8.498264 3.848910 3.102084 4.572940 2.466229 1.796530 0.000000 6.246348 5.116746 7.267185 3.408693 6.537003 2.188945 2.805610 5.860755 2.764483 1.102743 4.670065 7.162279 6.226745 3.529020 3.584887 3.329525 6.755637 8.395639 7.362223 4.632601 4.434253 7.104810 4.954346 8.244769 7.993010 8.515318 3.769096 2.535503 5.810408 3.562687 1.781764 1.788800 0.000000 8.894461 2.853724 5.642383 3.881687 4.428268 5.058250 5.062722 2.164010 5.743286 6.221343 2.730346 1.106266 3.480267 4.878356 6.039060 6.580260 4.319458 2.186288 5.546150 7.064896 7.541518 4.581898 7.730257 6.744971 5.942632 6.879064 4.609899 6.146767 2.507966 4.204767 6.554645 6.162611 7.126052 0.000000 7.934733 2.663853 4.853245 4.134895 4.013385 5.290988 5.615943 2.180479 5.515124 6.557491 2.787407 1.104230 2.817766 5.880643 5.479130 6.319646 3.087823 2.191015 4.384704 6.238023 6.999038 3.048476 6.938681 5.388464 4.321613 5.324218 5.047623 6.647396 3.086662 4.556566 6.692118 6.764936 7.445761 1.764985 0.000000 8.677020 4.402392 8.668794 3.995713 7.415010 3.559360 2.181350 5.478029 4.762052 4.144183 4.392944 5.991200 6.729390 1.104919 6.022019 5.008627 7.594859 7.248793 8.718818 7.211165 6.382135 7.771415 7.331149 9.881587 9.031352 9.993737 2.487616 2.507086 5.323774 4.474739 5.192177 3.824435 4.343874 5.290281 6.400106 0.000000 8.420802 3.423950 7.053796 2.669872 5.730380 2.886712 2.197913 3.853489 4.289506 3.562551 3.020132 4.501778 5.129711 1.104528 5.267000 5.002322 6.154857 5.668895 7.223418 6.586981 6.377730 6.546223 7.028587 8.473202 7.878414 8.734092 2.543159 3.098443 3.570651 2.987953 4.402789 3.153888 4.199463 3.919930 5.081113 1.782058 0.000000 8.523260 4.717830 7.897838 3.378636 6.676801 2.929524 2.214700 5.232785 4.382061 2.880408 4.263476 6.140231 6.269654 1.105354 5.477033 4.967512 7.248550 7.283518 8.157977 6.780912 6.373541 7.687240 7.128381 9.351509 8.922458 9.672119 3.111857 2.535222 4.866686 3.516940 3.883019 2.244926 3.179758 5.666847 6.696986 1.780518 1.789629 0.000000 4.580960 3.660190 4.051960 2.599882 3.837513 2.751080 4.241138 3.865795 2.180708 3.169687 3.126841 5.197118 3.386256 5.261256 1.095519 3.430749 3.314401 6.266526 3.749356 2.161392 3.917790 3.674195 3.404001 4.462562 4.359631 4.707980 4.459759 4.752495 4.332248 2.810171 2.620733 3.998869 3.825032 5.725430 5.180761 6.239459 5.204775 5.504888 0.000000 4.576418 4.045352 8.117411 4.094798 7.478926 2.828745 2.571617 6.066930 2.184993 3.708988 4.519086 6.859742 6.585220 4.057166 3.434158 1.092825 6.645083 8.365649 7.636484 3.921309 2.157045 6.297197 3.401309 8.298443 7.049031 8.004519 2.452853 2.127082 6.537824 4.948559 4.345163 4.526357 3.400638 6.716891 6.681119 4.374252 4.733045 4.579394 4.347796 0.000000 10.394867 4.961888 5.617945 5.898746 4.711218 7.249054 7.496630 3.533846 7.773260 8.296232 4.746051 2.188351 4.094755 7.315744 7.715036 8.698196 4.700921 1.104802 5.577320 8.567364 9.475551 5.072261 9.391821 6.620544 6.170770 6.849883 7.060490 8.589976 3.794363 5.983546 8.401640 8.229198 9.288541 2.518510 2.533277 7.763433 6.302444 8.001735 7.206743 8.994435 0.000000 10.381130 4.910906 4.839723 5.101241 3.673369 6.550502 6.932992 2.838828 7.314000 7.330622 4.263964 2.201388 3.443835 6.571100 7.253684 8.424887 4.509728 1.106117 5.214398 8.288724 9.345199 5.314031 9.256911 6.467181 6.524122 7.013473 6.756817 8.037604 2.596465 4.912086 7.376770 7.106038 8.385273 2.560836 3.116459 7.160524 5.510373 7.053019 6.584917 8.736490 1.787183 0.000000 9.577740 4.811051 3.903340 5.316180 3.180126 6.750803 7.364070 2.867366 7.151306 7.640753 4.315180 2.202518 2.786785 7.365458 6.808587 8.235501 3.352459 1.104957 3.961416 7.606596 8.922928 4.062917 8.615605 5.036016 5.084579 5.491367 7.076168 8.444186 3.181145 5.239617 7.522358 7.659055 8.680827 3.113950 2.560770 8.033071 6.408115 7.926866 6.133220 8.721886 1.785603 1.783090 0.000000 2.650937 5.192908 5.290666 4.938362 5.658509 4.754813 6.024137 5.876289 3.466681 5.205787 5.142353 6.914991 5.135562 7.329157 2.191219 3.922509 4.342433 7.957282 4.482963 1.093885 3.445175 4.062948 2.172276 4.412522 3.935226 4.118397 6.011416 6.269293 6.574359 5.304913 4.646794 6.208864 5.468985 7.539523 6.545311 8.174457 7.411352 7.660950 2.510255 5.014845 8.769647 8.501463 7.642551 0.000000 2.647351 5.471261 8.792627 5.858044 8.548810 4.793543 4.988730 7.504783 3.463851 5.540519 6.086257 8.235765 7.627421 6.515113 3.916113 2.193925 7.208211 9.693968 8.015361 3.444247 1.093902 6.530067 2.168552 8.265505 6.793839 7.669193 4.719256 4.606590 8.191059 6.679624 5.785130 6.550868 5.171022 8.316316 7.786813 6.855855 7.084003 7.019451 5.011418 2.503101 10.287693 10.254201 9.838117 4.335101 0.000000 5.687185 2.710621 4.503796 4.172584 4.278609 4.920376 5.609886 3.273478 4.420040 6.198414 3.117548 3.334230 3.015662 6.468671 3.976524 5.057729 2.192066 4.364631 3.455152 4.257809 5.293909 1.094183 4.910853 3.997564 2.188699 3.470145 5.030346 6.421718 4.374922 4.766920 6.126925 6.790604 6.918533 4.025133 2.512333 7.106069 6.012702 7.245782 3.903515 5.717703 4.846945 5.257160 4.208115 4.417527 6.081007 0.000000 7.353760 7.018159 2.826856 6.817865 4.234805 7.684932 9.050028 5.950277 7.167465 8.095029 6.523685 6.616966 4.457322 9.802185 5.888255 8.178971 3.481239 6.662704 2.189519 5.786876 8.127864 3.996605 7.014937 1.092908 3.480835 2.198349 8.996884 9.765842 6.495498 6.666718 7.323631 8.639403 8.877275 7.683139 6.388358 10.766181 9.324241 10.116833 5.160978 9.173747 7.415073 7.158407 5.747192 4.993031 9.073047 5.090371 0.000000 5.253055 5.098360 5.263808 6.277151 5.722421 6.805491 7.675176 5.559869 5.871162 7.903734 5.473099 5.658987 4.790984 8.739926 5.008675 6.276815 3.416746 6.349931 3.873602 4.561763 5.940009 2.168986 5.093528 3.458368 1.094687 2.180860 7.130436 8.308216 6.607530 6.780638 7.603408 8.669487 8.490569 6.458975 4.793670 9.403149 8.401347 9.452181 5.023021 7.122045 6.739610 7.293331 5.859856 4.221705 6.583396 2.520695 4.370248 0.000000 6.184440 6.819732 4.654430 7.323844 5.704610 7.961641 9.144209 6.556442 7.075933 8.703859 6.784461 6.928143 5.311313 10.146816 5.858785 7.722956 3.903171 7.259534 3.388559 5.323040 7.343332 3.452518 6.183951 2.166368 2.182466 1.095503 8.837322 9.775160 7.411657 7.524087 8.105830 9.441515 9.341330 7.916604 6.312742 10.975695 9.770261 10.666244 5.550814 8.714570 7.797985 8.045011 6.465854 4.524914 8.097113 4.361792 2.526125 2.493837 0.000000 C21H23FN2O2 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 0 331.23530319999975 AuxInfo=1/0/N:18,14,10,12,7,25,26,22,24,15,16,20,21,9,23,8,17,19,13,11,6,1,4,5,2,3/E:(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,24.2,25.1/rA:49FO1ONN2CCCC3CC3CC3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s6;;s6;s6;s2s4s8;s8;s5s8;s7;s9;s9;s13;s12;s3s17;s15;s16;s17;s1s20s21;s19;s22;s24s25;s7;s7;s8;s4;s10;s10;s10;s12;s12;s14;s14;s14;s15;s16;s18;s18;s18;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2373667 0.1803923 0.1232450 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= 20503 NPrTT= 104811 LenC2= 17980 LenP2D= 55774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.66D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 295 296 296 297 297 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1171.83483689303 -1171.26547356766 0.569363325370 -1171.90599365555 -0.640520087892 -1172.26020952396 -0.354215868414 -1172.27356828899 -0.013358765028 -1172.31270048192 -0.039132192933 -1172.31372192035 -0.001021438426 -1172.31398049009 -0.000258569742 -1172.31405818380 -0.000077693709 -1172.31406809021 -0.000009906415 -1172.31405970066 0.000008389559 -1172.31406605095 -0.000006350298 -1172.31406072382 0.000005327130 -1172.31406730473 -0.000006580904 -1172.31406755986 -0.000000255133 -1172.31406756342 -0.000000003562 -1172.31406756369 -0.000000000269 -1172.31406756377 -0.000000000082 -1172.31406756383 -0.000000000057 -1172.31406756 19 1.166511684821e+03 -7.473125031677e+03 2.764582885634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523296 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= 770000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 5.07D+02 7.94D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.86D+02 1.87D+00. 147 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 8.98D-01 8.91D-02. 147 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 4.53D-04 1.28D-03. 95 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 7.38D-08 2.59D-05. 11 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.13D-11 2.71D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 4.54D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 697 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.068 15.155 281.342 27.076 -12.118 195.819 367.850 33.214 529.500 111.925 -56.504 447.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10370S 2017-09-12T18:19:30.000+02:00 -24.26919 -18.84155 -18.74273 -14.06067 -14.03601 -10.00955 -9.98732 -9.97562 -9.97046 -9.96174 -9.93754 -9.93354 -9.92825 -9.92775 -9.92513 -9.92301 -9.91922 -9.91728 -9.91684 -9.91621 -9.91520 -9.90478 -9.90369 -9.90016 -9.89008 -9.88574 -1.09655 -1.02990 -0.95579 -0.86013 -0.82187 -0.79569 -0.79092 -0.74468 -0.72428 -0.70349 -0.69116 -0.69054 -0.68344 -0.66411 -0.64912 -0.59838 -0.58619 -0.57413 -0.56538 -0.55845 -0.55039 -0.54791 -0.51891 -0.51357 -0.48609 -0.47704 -0.46862 -0.45422 -0.44169 -0.43872 -0.42587 -0.41860 -0.41663 -0.41156 -0.40854 -0.40055 -0.39492 -0.38875 -0.38782 -0.38474 -0.38024 -0.36811 -0.36480 -0.35730 -0.34993 -0.34870 -0.34633 -0.34245 -0.33691 -0.33178 -0.32412 -0.31845 -0.31553 -0.31261 -0.31165 -0.30618 -0.30442 -0.29596 -0.29458 -0.29352 -0.28173 -0.26878 -0.23812 -0.23703 -0.23241 -0.22465 -0.22123 -0.20524 -0.08625 -0.04998 -0.04390 -0.03988 -0.03514 -0.01092 -0.00073 0.04075 0.05216 0.07011 0.07949 0.08260 0.08702 0.09358 0.09867 0.09996 0.10592 0.11158 0.11392 0.11819 0.12353 0.12386 0.13190 0.13361 0.13888 0.13987 0.14217 0.14387 0.15003 0.15092 0.15697 0.16234 0.16686 0.17025 0.17877 0.18083 0.18259 0.18977 0.19376 0.19786 0.20077 0.20223 0.20534 0.21094 0.21665 0.22509 0.23322 0.23608 0.23954 0.24946 0.25366 0.25552 0.26253 0.26677 0.26739 0.27956 0.28394 0.28954 0.29366 0.29988 0.30468 0.30809 0.30949 0.31740 0.32223 0.32664 0.33310 0.33457 0.34035 0.35386 0.35514 0.35901 0.36159 0.36512 0.36926 0.37508 0.38234 0.38509 0.38730 0.38943 0.39609 0.39901 0.40383 0.40925 0.42005 0.42290 0.43013 0.43068 0.43925 0.44048 0.44722 0.46028 0.46454 0.46933 0.47127 0.47731 0.48499 0.48958 0.49993 0.50934 0.51287 0.51737 0.52993 0.53361 0.54531 0.55228 0.56559 0.57456 0.58183 0.58883 0.59311 0.59907 0.60286 0.61416 0.61914 0.62535 0.63743 0.64066 0.67092 0.68045 0.69013 0.70549 0.72044 0.73697 0.74422 0.75060 0.77750 0.79347 0.80426 0.81590 0.84848 0.86313 0.87370 0.88568 0.89029 0.89896 0.90421 0.91296 0.92782 0.93276 0.93627 0.94208 0.95858 0.96883 0.98357 0.98918 0.99123 1.01017 1.02435 1.04379 1.04444 1.06147 1.06564 1.06850 1.07251 1.08509 1.09841 1.10226 1.11229 1.11918 1.12518 1.13301 1.14108 1.15760 1.16468 1.16752 1.19226 1.21385 1.22004 1.23309 1.23590 1.24909 1.28269 1.30164 1.32057 1.34207 1.36262 1.40296 1.44687 1.47496 1.47694 1.52737 1.57906 1.73650 1.79999 1.93943 22.29175 22.31645 22.48264 22.50328 22.52451 22.54483 22.56518 22.57229 22.57604 22.59125 22.60811 22.64162 22.65149 22.65826 22.66340 22.68103 22.69415 22.70830 22.71157 22.77163 22.78125 31.48698 31.53862 41.50729 41.59434 52.99596 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 F O O N 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 -0.209717 -0.249896 -0.222574 -0.439063 -0.055153 0.210673 -0.396296 -0.316389 0.516731 -0.786001 0.192691 -0.381475 0.170159 -0.734925 -0.338133 -0.379191 0.073026 -0.694382 0.185749 -0.393829 -0.396085 -0.331269 0.317464 -0.371209 -0.270839 -0.193442 0.260600 0.191904 0.234667 0.319345 0.237567 0.222491 0.242694 0.221233 0.230894 0.224414 0.229207 0.209779 0.245065 0.243282 0.221128 0.211086 0.231262 0.255319 0.251355 0.281792 0.257747 0.234979 0.235565 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 F O O N N C C C C C C C C C C C C C C C C C C C C C -0.209717 -0.249896 -0.222574 -0.119718 -0.055153 0.210673 0.056208 -0.081722 0.516731 -0.083248 0.192691 0.070652 0.170159 -0.071524 -0.093068 -0.135909 0.073026 -0.030907 0.185749 -0.138510 -0.144730 -0.049477 0.317464 -0.113462 -0.035860 0.042123 0.00000 -4.39770740e-01 -6.43185919e-01 1.31882877e-01 2.25067768e+02 1.51549206e+01 2.81341850e+02 2.70762947e+01 -1.21175323e+01 1.95819047e+02 -8.9755 -4.2103 0.0005 0.0006 0.0007 6.1188 8.9929 16.7411 32.6173 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7566 16.6249 32.5338 36.8167 48.3318 60.0102 71.6156 85.7203 112.1035 116.8377 118.6224 142.4755 166.8025 180.4025 207.8151 216.6983 222.2437 228.7251 266.0336 272.1969 279.2622 292.9045 308.1158 337.8607 345.2625 367.6018 383.4125 411.3240 421.7764 431.2078 439.4304 456.3626 490.0495 505.1105 537.9546 546.7446 550.9634 556.1769 578.6458 629.5781 643.2014 652.0383 672.6378 720.0090 729.1473 739.5006 752.6681 762.7907 776.3888 788.3174 791.9011 810.5935 815.0033 817.5014 831.7802 854.5713 865.4278 868.8439 900.5834 909.0087 940.0115 957.1028 959.3156 961.7193 992.5457 999.1125 1006.5563 1009.1718 1016.9069 1029.1314 1055.5255 1067.0432 1091.0213 1092.4822 1108.1419 1119.1084 1132.0077 1157.6955 1163.6898 1167.8184 1181.3279 1197.2050 1205.5344 1211.1943 1224.1839 1234.7518 1269.8825 1277.3670 1293.0657 1301.8855 1305.2280 1333.8939 1338.9465 1371.1959 1372.4646 1389.0101 1394.4450 1396.0717 1396.3689 1402.9477 1411.6011 1459.1815 1460.2037 1469.2984 1471.0787 1472.7820 1475.8587 1476.2608 1477.5553 1484.2962 1485.9228 1487.4303 1495.2374 1595.4533 1601.9487 1611.4421 1614.1408 1621.2914 2980.3818 2982.6590 2985.5278 2990.1486 2993.8261 3007.7627 3055.6335 3057.2666 3075.4394 3079.4703 3080.4852 3084.6617 3085.4341 3098.0223 3137.4574 3140.4750 3156.4774 3160.8170 3172.1178 3172.7985 3181.3664 3182.8548 3520.5485 5.0574 6.7524 5.5568 4.5567 4.5901 3.2326 3.0749 4.9374 3.8065 2.6812 2.2942 2.8449 3.4799 3.2778 2.2594 4.7891 1.3322 1.5082 3.3794 2.3531 2.0374 4.4087 4.5050 4.3468 3.5883 3.3721 4.8857 2.9375 4.4211 3.5880 3.7299 5.0229 4.6671 4.1465 2.4229 4.1062 2.5490 1.9428 4.2294 7.1783 5.8153 5.0538 3.6598 3.4527 3.3470 4.5896 3.5747 1.4517 3.6577 2.4164 3.0321 2.0799 1.3736 1.9526 1.6543 6.5040 2.7865 1.3864 2.1642 2.6491 1.3766 1.4305 1.3813 2.0107 1.3150 2.1613 2.5301 2.1328 1.6955 2.0966 1.9663 2.8508 2.1620 2.1721 1.4086 2.3981 1.6066 1.5532 1.4546 2.4124 2.3053 2.1101 2.0776 2.3459 2.7666 1.3809 1.8261 1.4963 1.2709 1.3109 1.2524 1.4565 1.4428 4.1628 4.0581 1.2267 1.2193 1.2124 3.2933 3.6180 5.5872 2.2460 1.1645 1.1605 1.2048 2.6422 1.1261 1.2035 1.1166 1.1053 1.1745 1.0936 2.2688 7.3684 7.6437 6.5782 7.3946 6.6883 1.0361 1.0361 1.0361 1.0827 1.0616 1.0627 1.0991 1.0990 1.0997 1.0987 1.0990 1.1012 1.1010 1.0990 1.0891 1.0868 1.0909 1.0879 1.0957 1.0970 1.0963 1.0983 1.0778 0.0001 0.0011 0.0035 0.0036 0.0063 0.0069 0.0093 0.0214 0.0282 0.0216 0.0190 0.0340 0.0570 0.0629 0.0575 0.1325 0.0388 0.0465 0.1409 0.1027 0.0936 0.2228 0.2520 0.2923 0.2520 0.2685 0.4232 0.2928 0.4634 0.3931 0.4244 0.6163 0.6604 0.6233 0.4131 0.7232 0.4559 0.3541 0.8344 1.6764 1.4175 1.2660 0.9756 1.0546 1.0484 1.4788 1.1931 0.4977 1.2990 0.8848 1.1203 0.8052 0.5376 0.7689 0.6744 2.7985 1.2296 0.6166 1.0342 1.2897 0.7167 0.7721 0.7490 1.0957 0.7633 1.2712 1.5103 1.2797 1.0330 1.3083 1.2907 1.9124 1.5163 1.5274 1.0192 1.7695 1.2130 1.2265 1.1606 1.9384 1.8955 1.7819 1.7790 2.0276 2.4429 1.2404 1.7350 1.4384 1.2520 1.3090 1.2570 1.5268 1.5239 4.6114 4.5037 1.3944 1.3969 1.3922 3.7834 4.1957 6.5595 2.8176 1.4629 1.4760 1.5361 3.3767 1.4452 1.5454 1.4362 1.4347 1.5279 1.4255 2.9885 11.0507 11.5571 10.0644 11.3514 10.3583 5.4226 5.4308 5.4413 5.7035 5.6061 5.6645 6.0465 6.0520 6.1285 6.1388 6.1447 6.1738 6.1754 6.2146 6.3162 6.3153 6.4040 6.4035 6.4957 6.5066 6.5374 6.5553 7.8709 1.6380 0.1589 2.6885 0.9452 0.8468 0.6655 0.0705 7.7647 0.8018 3.2493 0.3318 0.5759 2.8412 2.5422 0.6187 0.0415 1.2953 0.0120 1.5340 1.2004 1.1241 0.5490 5.8853 4.7266 0.5958 0.1767 1.8970 0.0507 0.3470 4.9162 1.2409 5.4281 15.1908 2.6115 22.5536 0.1785 28.3779 88.1990 1.7324 0.2060 3.1060 0.8948 2.3429 3.6875 4.5400 17.3107 6.1657 84.1612 38.1947 25.8262 11.4653 10.2483 4.0945 10.6449 58.6808 2.2306 3.6397 0.2839 7.1608 5.3143 0.4988 2.9419 1.0441 1.0573 0.2364 4.1315 11.5526 8.7901 12.1883 7.0783 7.2294 2.3653 4.8361 14.2873 11.1850 4.3729 3.1745 40.9872 1.5472 13.5092 1.3907 16.0196 34.5541 24.2671 58.4197 10.7516 46.6348 18.3302 3.9572 4.0029 2.8110 5.6518 12.0258 25.2958 12.4743 18.1342 41.9515 12.7774 4.5646 1.7927 9.1574 14.0982 34.2986 90.2317 7.1126 6.7597 48.4928 19.5933 25.5792 12.8208 43.2238 24.4670 97.1319 0.7697 7.6716 19.7886 31.5823 89.9705 29.8290 15.5342 42.3375 12.8665 24.7119 15.5671 1.1414 0.5311 43.1225 18.1963 37.6370 66.6508 42.2198 22.1213 8.7312 5.0506 7.4266 5.5745 5.9149 5.6578 5.1006 9.6278 18.2264 9 8 8 7 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 0.06 0.02 0.16 0.06 0.04 0.03 -0.01 0.11 -0.03 -0.04 -0.05 0.00 -0.01 0.10 0.04 -0.04 -0.04 -0.05 -0.01 0.01 -0.12 0.00 0.00 0.08 -0.01 -0.02 0.01 -0.10 -0.10 -0.07 0.01 0.00 0.04 0.02 -0.08 0.12 -0.01 0.04 0.03 -0.03 -0.01 -0.17 -0.01 -0.05 0.08 0.02 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