Gaussian 09 GINC-KIMIK2025 CBGUSER 000018581 EM64L-G09RevD.01 25-Apr-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 306.2521999999998 0 1 AuxInfo=1/0/N:25,19,6,7,10,11,23,16,24,17,21,13,9,5,20,12,22,15,18,8,14,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:56O1NCCCCCC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s5;s2;s2;s8;s8;s1s9;s12;s13;s15s16;s14;s15;s18;s18;s20;s21;s22s23;s22;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;s19;s19;s19;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18498.inp" -scrdir="/scratch/" chk=000018581.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 000018581 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 25 14 4 10 11 4 5 6 7 8 26 9 27 28 29 30 31 32 33 34 12 13 14 35 36 37 38 39 40 41 42 15 43 16 44 18 17 19 17 45 46 20 21 47 48 49 22 50 23 51 24 25 24 52 53 54 55 56 1.2289 1.4734 1.4587 1.4585 1.5882 1.5646 1.5437 1.5497 1.5262 1.1004 1.5358 1.0962 1.1002 1.0905 1.0922 1.1043 1.0944 1.0969 1.0948 1.378 1.378 1.5237 1.0956 1.0892 1.0879 1.0919 1.1041 1.0974 1.0973 1.0926 1.395 1.0822 1.3948 1.0857 1.4929 1.3949 1.4916 1.3948 1.0862 1.0868 1.3761 1.3761 1.0955 1.0945 1.0952 1.3949 1.0857 1.3947 1.0857 1.395 1.4915 1.3949 1.0861 1.0868 1.0953 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 4 4 10 4 4 4 5 5 6 2 2 2 3 3 8 3 3 3 9 9 27 3 3 3 29 29 30 3 3 3 32 32 33 4 4 12 5 5 5 14 14 35 2 2 2 37 37 38 2 2 2 40 40 41 8 8 15 8 8 16 1 1 9 12 12 17 13 13 17 15 15 16 14 14 20 15 15 15 47 47 48 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 22 22 22 54 54 55 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 10 11 11 5 6 7 6 7 7 3 8 26 8 26 26 9 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 12 13 13 14 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 15 43 43 16 44 44 9 18 18 17 19 19 17 45 45 16 46 46 20 21 21 47 48 49 48 49 49 22 50 50 23 51 51 24 25 25 24 52 52 23 53 53 54 55 56 55 56 56 110.0485 110.0591 110.8897 109.2126 112.0079 109.0284 109.8651 109.1183 107.5541 112.2888 110.1414 105.6631 115.3152 106.2745 106.4445 116.5933 110.9663 107.4021 109.7154 107.593 103.6907 117.1472 115.2246 105.6544 116.2733 98.0239 100.3945 111.9787 110.2947 112.272 106.4889 108.3879 107.1361 118.7754 118.7421 122.4824 111.8888 110.0752 110.7936 106.5265 109.6498 107.7354 112.9624 116.1145 106.5767 120.1741 96.9044 99.8302 109.9291 111.9827 115.2049 107.1809 104.1267 107.8566 118.7475 122.1952 119.0235 118.7659 123.0299 118.1875 122.1683 119.1724 118.6584 120.003 120.0042 119.9928 119.998 120.0141 119.9871 120.0032 120.7105 119.2863 118.6409 118.5869 122.7722 111.0288 110.063 111.2497 108.7483 106.9972 108.6535 118.6094 122.1985 119.1827 118.6197 122.1374 119.2419 119.9996 120.0259 119.9744 119.9986 120.0057 119.9956 120.0005 120.7324 119.2669 110.9865 110.0625 111.3388 108.8013 106.988 108.5619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 2 2 3 3 26 26 3 3 3 27 27 27 28 28 28 4 4 13 13 4 4 12 12 5 5 35 35 36 36 8 8 43 43 8 8 44 44 1 1 9 9 12 12 19 19 12 12 12 17 17 17 13 13 45 45 14 14 21 21 14 14 20 20 18 18 50 50 18 18 51 51 20 20 25 25 20 20 20 24 24 24 21 21 52 52 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 24 24 24 24 3 8 26 3 8 26 37 38 39 37 38 39 40 41 42 40 41 42 2 8 26 2 8 26 2 8 26 9 27 28 9 27 28 9 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 13 12 13 12 13 14 35 36 14 35 36 14 35 36 15 43 15 43 16 44 16 44 1 18 1 18 1 18 17 19 17 19 17 45 17 45 20 21 20 21 16 46 16 46 47 48 49 47 48 49 15 46 15 46 22 50 22 50 23 51 23 51 24 25 24 25 24 52 24 52 23 53 23 53 54 55 56 54 55 56 22 53 22 53 -50.016 -179.9995 65.4187 -172.5182 57.4983 -57.0835 95.8783 -48.7732 -158.9126 -142.1109 73.2376 -36.9017 179.2862 60.2606 -63.4826 57.2816 -61.744 174.5128 174.6676 -58.0625 59.6039 52.7308 -179.9993 -62.3329 -66.1841 61.0857 178.7521 -65.0819 61.4906 174.179 58.138 -175.2896 -62.6012 175.8257 -57.6019 55.0865 -95.6634 46.6576 156.4821 142.7739 -74.905 34.9195 24.1183 166.4394 -83.7362 -66.1068 175.4958 56.0942 53.1001 -65.2972 175.3011 172.2348 53.8374 -65.5642 -143.4541 36.5927 88.2016 -91.7516 -29.3695 150.6773 -177.2244 -58.9809 60.0776 55.5851 173.8286 -67.113 -56.5866 61.6569 -179.2847 -179.9584 2.1785 -0.007 -177.8701 179.9652 1.4842 0.0138 -178.4673 31.0375 -149.2989 -89.2988 90.3648 154.3838 -25.9526 -0.0062 179.96 177.9258 -2.1079 -0.0074 -179.6868 178.5478 -1.1316 149.6958 -30.3196 -29.9781 150.0065 0.0123 -179.97 -179.954 0.0637 -32.9419 87.5221 -151.989 147.0244 -92.5117 27.9773 -0.0054 179.9772 179.6742 -0.3433 179.9817 -1.1484 -0.0023 178.8677 -179.9777 -0.3536 0.0062 179.6304 -0.0098 -179.9551 -178.9145 1.1402 0.0018 179.8731 -179.6334 0.2379 0.0176 -179.8503 179.963 0.095 -35.2947 85.2077 -154.3607 144.76 -94.7376 25.6939 -0.0136 179.8563 -179.8849 -0.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 336 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 56 56 56 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= 113193 LenC2= 19646 LenP2D= 60124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.25D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00028 0.00075 0.00172 0.00244 0.00274 0.00441 0.00509 0.00751 0.00891 0.00940 0.01384 0.01653 0.01686 0.01789 0.01916 0.01962 0.02089 0.02139 0.02149 0.02165 0.02166 0.02181 0.02201 0.02256 0.02294 0.02317 0.02344 0.02358 0.02422 0.02466 0.02677 0.03259 0.03627 0.03924 0.04561 0.04682 0.04849 0.05045 0.05354 0.05416 0.05546 0.05665 0.06050 0.06488 0.06707 0.07093 0.07144 0.07195 0.07200 0.07277 0.07372 0.07518 0.07644 0.07784 0.09023 0.09306 0.12436 0.12913 0.14561 0.15065 0.15436 0.15523 0.15741 0.15836 0.15874 0.15956 0.15966 0.15986 0.15995 0.16000 0.16000 0.16003 0.16013 0.16015 0.16017 0.16037 0.16043 0.16055 0.16077 0.16093 0.16109 0.16198 0.16286 0.16346 0.16584 0.17416 0.18394 0.20319 0.21742 0.22045 0.22152 0.23078 0.23373 0.23486 0.23507 0.23594 0.24362 0.24699 0.24956 0.25089 0.25405 0.26919 0.28074 0.28383 0.29110 0.29864 0.30094 0.30982 0.31819 0.32716 0.33209 0.33272 0.33370 0.33558 0.33700 0.33774 0.33952 0.34021 0.34039 0.34132 0.34165 0.34183 0.34227 0.34234 0.34290 0.34398 0.34418 0.34524 0.34556 0.34590 0.34630 0.34805 0.34908 0.35029 0.35087 0.35190 0.35231 0.35281 0.35286 0.35325 0.35422 0.35695 0.36142 0.36802 0.37981 0.39616 0.41556 0.42462 0.42780 0.43627 0.43708 0.46421 0.46565 0.46999 0.47687 0.48271 0.48697 0.49602 0.56260 0.63519 0.89290 RFO step: Lambda=-2.95463778D-09. 1 2 3 0.00113721 0.00000114 0.00000000 0.00000108 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2.39364 2.84244 2.79565 2.80819 3.02439 2.96592 2.95447 2.93760 2.90887 2.12630 2.91037 2.08638 2.09263 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-0.00001 0.00000 -0.00008 -0.00004 -0.00002 0.00002 0.00009 0.00006 0.00003 0.00000 -0.00002 -0.00005 -0.00006 -0.00009 -0.00001 -0.00005 0.00002 -0.00001 0.00005 0.00007 0.00008 0.00009 0.00179 0.00184 0.00184 0.00176 0.00181 0.00181 -0.00003 -0.00005 0.00000 -0.00001 2.39364 2.84245 2.79566 2.80821 3.02446 2.96591 2.95442 2.93761 2.90886 2.12630 2.91035 2.08637 2.09264 2.07974 2.09041 2.09186 2.08615 2.09053 2.08470 2.67433 2.68247 2.89691 2.09566 2.09122 2.07782 2.11439 2.08779 2.08705 2.11700 2.07956 2.68154 2.07700 2.66533 2.06705 2.84898 2.67709 2.87173 2.67292 2.07167 2.07295 2.68645 2.68328 2.09285 2.08816 2.08639 2.67435 2.07084 2.66200 2.06912 2.68400 2.87125 2.67133 2.07045 2.07368 2.08534 2.08994 2.09073 2.03822 1.93905 1.90526 1.92601 1.95380 1.95038 1.86595 1.85806 1.90528 2.01540 1.87832 1.90455 1.95399 1.83779 1.86806 2.03375 1.92116 1.86938 1.90187 1.88420 1.84354 1.97034 1.95898 1.90944 1.87672 1.86222 1.88162 1.93967 1.91552 1.95249 1.87492 1.88123 1.89776 2.10705 2.11038 2.06558 1.96846 1.93668 1.93827 1.87989 1.88826 1.84706 1.94129 1.98583 1.88973 1.89072 1.87290 1.87917 1.90406 1.96839 1.93117 1.88571 1.88779 1.88456 2.13320 2.07925 2.07051 2.09910 2.07705 2.10599 2.11412 2.09727 2.07178 2.06376 2.10660 2.11275 2.10372 2.08986 2.08957 2.10034 2.08741 2.09534 2.13957 2.06469 2.07892 1.93734 1.94744 1.94622 1.87037 1.87335 1.88559 2.12017 2.09265 2.07036 2.09506 2.06322 2.12490 2.06419 2.11605 2.10294 2.09781 2.09402 2.09135 2.11021 2.08259 2.09038 1.94772 1.94317 1.94159 1.88078 1.87856 1.86844 -0.89959 -3.09632 1.16560 -3.10007 0.98639 -1.03488 1.19388 -0.94717 -3.03555 -2.87212 1.27002 -0.81837 -3.08327 1.10450 -1.00845 0.92757 -1.16784 3.00239 -2.89711 -0.73965 1.28415 1.31013 -2.81561 -0.79180 -0.83323 1.32422 -2.93516 -1.17078 1.00555 3.00161 0.95790 3.13423 -1.15290 2.99278 -1.11407 0.88198 -1.48449 0.64006 2.72794 2.68760 -1.47104 0.61684 0.68426 2.80881 -1.38650 -1.28528 2.92655 0.81845 0.81873 -1.25263 2.92246 2.82716 0.75580 -1.35231 -2.18925 0.93158 1.86126 -1.30109 -0.14409 2.97675 -3.01801 -0.90708 1.14226 1.07906 -3.09319 -1.04385 -0.91509 1.19584 -3.03801 -3.12217 0.04257 0.03966 -3.07878 3.13058 -0.05991 -0.03129 3.06140 0.06121 -3.08567 -2.08178 1.05452 2.21219 -0.93469 -0.01965 3.10954 3.09891 -0.05509 0.00392 3.13662 -3.08795 0.04475 3.11320 -0.02679 -0.02316 3.12004 -0.00897 -3.13567 -3.13812 0.01837 -1.45195 0.63298 2.74334 1.67689 -2.52137 -0.41100 0.01670 -3.13985 -3.11601 0.01063 -3.13918 -0.00058 0.00080 3.13940 -3.14157 -0.00055 0.00157 -3.14060 -0.00290 3.13546 -3.14153 -0.00318 -0.00177 3.13962 3.14042 -0.00138 0.00270 -3.13934 -3.13569 0.00546 0.05582 2.15812 -2.04257 -3.08908 -0.98678 1.09572 -0.00040 -3.14155 3.14139 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.006860 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.897784e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 25 14 4 10 11 4 5 6 7 8 26 9 27 28 29 30 31 32 33 34 12 13 14 35 36 37 38 39 40 41 42 15 43 16 44 18 17 19 17 45 46 20 21 47 48 49 22 50 23 51 24 25 24 52 53 54 55 56 1.2667 1.5042 1.4794 1.486 1.6004 1.5695 1.5634 1.5545 1.5393 1.1252 1.5401 1.1041 1.1074 1.1006 1.1062 1.107 1.1039 1.1063 1.1032 1.4152 1.4195 1.533 1.109 1.1066 1.0995 1.1189 1.1048 1.1044 1.1203 1.1005 1.419 1.0991 1.4104 1.0938 1.5076 1.4167 1.5197 1.4144 1.0963 1.097 1.4216 1.4199 1.1075 1.105 1.1041 1.4152 1.0958 1.4087 1.0949 1.4203 1.5194 1.4136 1.0956 1.0973 1.1035 1.106 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 4 4 10 4 4 4 5 5 6 2 2 2 3 3 8 3 3 3 9 9 27 3 3 3 29 29 30 3 3 3 32 32 33 4 4 12 5 5 5 14 14 35 2 2 2 37 37 38 2 2 2 40 40 41 8 8 15 8 8 16 1 1 9 12 12 17 13 13 17 15 15 16 14 14 20 15 15 15 47 47 48 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 22 22 22 54 54 55 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 10 11 11 5 6 7 6 7 7 3 8 26 8 26 26 9 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 12 13 13 14 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 15 43 43 16 44 44 9 18 18 17 19 19 17 45 45 16 46 46 20 21 21 47 48 49 48 49 49 22 50 50 23 51 51 24 25 25 24 52 52 23 53 53 54 55 56 55 56 56 116.7817 111.0993 109.1658 110.3501 111.9457 111.7488 106.9137 106.4595 109.1628 115.4744 107.6192 109.1226 111.9559 105.2976 107.0321 116.5252 110.0745 107.1072 108.9698 107.9551 105.6281 112.8893 112.2434 109.4053 107.5296 106.6948 107.8084 111.1355 109.7511 111.8676 107.4249 107.7877 108.7337 120.7267 120.9136 118.3493 112.7835 110.9628 111.055 107.7104 108.1887 105.8294 111.2268 113.7804 108.2739 108.3301 107.3093 107.6688 109.0949 112.7805 110.648 108.0429 108.1628 107.9769 122.2231 119.1332 118.6306 120.2697 119.0059 120.6641 121.13 120.1646 118.7047 118.2452 120.7014 121.0495 120.5346 119.7403 119.7231 120.3404 119.6003 120.0538 122.5879 118.298 119.1139 111.0008 111.5796 111.5116 107.1659 107.3314 108.0383 121.4767 119.9 118.6231 120.0382 118.2141 121.7477 118.2692 121.2415 120.4891 120.1958 119.9783 119.8259 120.906 119.3237 119.7703 111.5964 111.3344 111.2458 107.7594 107.6352 107.0538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 2 2 3 3 26 26 3 3 3 27 27 27 28 28 28 4 4 13 13 4 4 12 12 5 5 35 35 36 36 8 8 43 43 8 8 44 44 1 1 9 9 12 12 19 19 12 12 12 17 17 17 13 13 45 45 14 14 21 21 14 14 20 20 18 18 50 50 18 18 51 51 20 20 25 25 20 20 20 24 24 24 21 21 52 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 24 24 24 3 8 26 3 8 26 37 38 39 37 38 39 40 41 42 40 41 42 2 8 26 2 8 26 2 8 26 9 27 28 9 27 28 9 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 13 12 13 12 13 14 35 36 14 35 36 14 35 36 15 43 15 43 16 44 16 44 1 18 1 18 1 18 17 19 17 19 17 45 17 45 20 21 20 21 16 46 16 46 47 48 49 47 48 49 15 46 15 46 22 50 22 50 23 51 23 51 24 25 24 25 24 52 24 52 23 53 23 53 54 55 56 54 55 56 22 53 22 -51.5328 -177.3959 66.7941 -177.6141 56.5228 -59.2871 68.3912 -54.2813 -173.9376 -164.5717 72.7559 -46.9004 -176.6697 63.2722 -57.7906 53.1329 -66.9251 172.012 -166.0079 -42.3958 73.5602 75.046 -161.3418 -45.3859 -47.7575 75.8547 -168.1894 -67.0787 57.617 171.9834 54.8873 179.583 -66.0507 171.4767 -63.8276 50.5388 -85.1206 36.608 156.2377 153.9222 -84.3491 35.2805 39.1387 160.8673 -79.5031 -73.631 167.6885 46.9042 46.9176 -71.7629 167.4528 161.9941 43.3135 -77.4707 -125.4301 53.3742 106.6473 -74.5484 -8.2511 170.5532 -172.8839 -51.9362 65.4828 61.8605 -177.1917 -59.7728 -52.3969 68.5509 -174.0302 -178.8952 2.4363 2.2705 -176.398 179.3753 -3.4294 -1.7926 175.4026 3.4937 -176.8122 -119.2904 60.4037 126.7351 -53.5708 -1.1249 178.1612 177.5501 -3.1639 0.227 179.7138 -176.9213 2.5656 178.3822 -1.5225 -1.315 178.7804 -0.5123 -179.6587 -179.7958 1.0579 -83.3676 36.0913 157.0096 95.8983 -144.6428 -23.7246 0.9534 -179.9041 -178.5335 0.609 -179.8572 -0.0308 0.0466 179.8731 -180.0041 -0.035 0.0879 -179.9431 -0.1646 179.6517 -179.9932 -0.1769 -0.1005 179.8899 179.9316 -0.078 0.1518 -179.8746 -179.6659 0.3076 3.0955 123.5461 -117.1359 -177.0922 -56.6417 62.6764 -0.0215 -179.9949 179.9882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:25,19,6,7,10,11,23,16,24,17,21,13,9,5,20,12,22,15,18,8,14,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:56O1NCCCCCC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s5;s2;s2;s8;s8;s1s9;s12;s13;s15s16;s14;s15;s18;s18;s20;s21;s22s23;s22;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;s19;s19;s19;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2938249 0.1333930 0.1170269 -9.91128 -9.91011 -9.90813 -9.90758 -9.90741 -9.90450 -9.90053 -9.89726 -9.89509 -9.89393 -9.89357 -9.89308 -9.89014 -9.88762 -9.88617 -9.88332 -9.88147 -9.88023 -9.87122 -9.86495 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0.05545 0.04217 -0.00688 -0.01534 -0.01213 0.00459 -0.06146 -0.00588 -0.01182 -0.04823 0.00013 -0.01373 0.01076 -0.00689 0.01586 -0.00755 -0.01401 -0.04767 0.00121 -0.05926 0.00487 -0.01944 -0.01818 0.03958 -0.00566 -0.03876 -0.02509 -0.01310 0.03528 0.07052 -0.02273 0.00586 0.02246 -0.08317 -0.04684 0.03892 0.02373 0.00213 -0.01921 -0.03734 -0.01648 0.07957 0.01785 -0.09186 0.01911 0.24592 0.05165 -0.04549 0.03051 -0.14908 -0.08247 0.06811 -0.03613 0.02303 -0.01018 0.06152 0.02752 -0.05037 0.00612 -0.30962 -0.23613 0.54332 0.04262 -0.65938 0.27500 -0.17846 0.22222 -0.24574 0.11245 0.27921 0.12148 0.10107 -0.03996 -0.36491 0.11623 -0.11366 0.36446 0.06704 0.09311 0.11059 -0.29140 0.17975 0.16372 -0.33399 0.25178 -0.14008 -0.41503 -0.37252 0.09879 0.07280 0.01043 0.03530 0.00506 -0.01978 -0.01770 0.00793 -0.01379 0.01446 -0.00026 -0.01234 0.01274 -0.00183 0.00067 0.00053 -0.00024 0.00012 -0.00265 0.00148 0.00208 0.00086 0.01145 -0.00205 -0.00403 0.00029 0.00183 0.00289 0.00123 -0.00082 -0.00047 0.00106 0.00004 0.00392 0.00016 0.00027 -0.00064 0.00003 0.00004 0.00073 -0.00128 0.00000 0.00012 0.00095 0.00080 -0.00017 -0.00053 0.00049 0.00001 0.00048 0.00005 0.00000 0.00325 0.00004 0.00000 -0.00001 -0.00006 0.00013 -0.00001 -0.00007 0.00005 0.00014 -0.00380 -0.00074 -0.00815 0.00016 -0.00078 0.00476 -0.00249 -0.00072 -0.00008 0.00057 -0.00014 0.01987 -0.00165 0.00115 0.00052 -0.00886 -0.00099 -0.00702 0.01383 -0.01209 0.00445 0.02192 0.00485 -0.01782 0.00091 -0.02863 0.01460 -0.01305 0.00659 0.00230 -0.01005 -0.00206 0.02071 0.05191 0.00964 0.00600 -0.02321 0.02583 0.00771 -0.01444 -0.02674 -0.01653 -0.09145 -0.11333 0.01887 -0.04196 0.00869 0.01073 0.05921 0.04934 -0.02534 -0.05773 -0.02008 0.02439 0.00830 -0.00264 -0.00286 0.00317 0.00022 0.00241 0.00027 0.01607 0.04075 0.00245 0.00109 0.02478 0.00091 0.05704 0.02131 0.00875 -0.00190 0.14076 -0.06628 -0.10456 -0.00638 -0.50386 -0.39875 -0.48077 -0.08872 0.05777 0.05271 -0.16001 0.15623 -0.18989 -0.15637 -0.09775 -0.04987 0.00290 0.05598 0.00289 -0.15651 0.00783 1.23613 0.82210 -0.64128 -0.14848 -0.30561 0.25223 -0.02996 -0.04488 -0.21521 -0.36464 0.18043 -0.38881 -0.02104 0.20022 0.06368 0.16707 -0.36370 -0.14374 -0.17188 0.22217 0.00611 0.26358 0.53618 0.37934 0.11633 0.18592 0.03826 -0.15313 0.71224 0.18234 0.37735 0.16435 -0.76769 0.40549 -0.08163 0.43527 -0.16793 -0.03370 0.10401 -0.21111 -0.39207 -0.01806 0.27758 0.46781 0.43722 -0.16575 0.12471 0.10408 -0.01337 -0.01091 0.06776 -0.27451 -0.14063 0.02364 -0.12693 0.06806 0.50626 -0.04005 -0.01647 -0.06581 -0.12819 -0.11195 0.21971 -0.08195 -0.06641 -0.16128 -0.31743 0.23641 -0.07782 0.19908 0.36942 0.00477 0.13323 -0.26868 -0.16243 0.07153 -0.64679 -0.21725 -0.14414 0.02973 -0.33105 -0.01843 0.04693 -0.00455 0.32678 0.02292 0.05926 -0.14742 0.09834 -0.34469 0.03021 -0.24308 -0.20349 0.13655 -0.21189 0.34235 -0.01984 -0.06271 0.01588 0.14430 -0.12053 -0.12738 -0.17070 -0.09964 0.04065 -0.14797 -0.07104 -0.21650 -0.11990 0.00631 -0.10281 -0.40092 0.10744 0.31719 -0.04300 -1.27175 -0.21196 0.24533 -0.08309 0.15452 -0.03686 -0.12594 -0.20934 0.27232 0.08357 0.11799 0.14335 0.09415 0.02398 0.54909 0.79398 -0.94702 0.20653 1.15677 -0.48050 0.18969 -0.55459 0.89905 0.06649 -0.56525 -0.22705 -0.18052 0.29933 0.82031 0.14642 0.21509 -0.64648 -0.19349 -0.09989 -0.09958 0.38695 -0.11025 -0.11425 0.19546 -0.30413 0.13797 0.52102 0.47354 -0.05837 -0.13761 -0.07425 -0.06092 0.01630 0.03340 0.00869 0.01469 0.00287 -0.00886 -0.00676 -0.00433 -0.04558 0.00631 -0.02757 0.00101 -0.00001 -0.00245 0.00776 -0.00389 0.01798 0.01775 -0.14035 0.02216 0.02610 -0.00692 -0.03787 -0.05440 -0.02561 -0.00127 -0.00150 0.00268 0.00266 -0.00543 -0.00153 -0.00271 -0.00412 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 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 55 H 1S 2S 56 H 1S 2S 1 -0.9539 -0.2114 -3.9143 4.0344 -144.6578 -142.8123 -157.3116 6.8028 9.7263 -7.3150 3.6027 5.4483 -9.0510 6.8028 9.7263 -7.3150 -81.2999 -36.1681 -18.2132 2.3087 -44.4723 -28.8710 -6.9988 -13.7112 9.2705 11.6734 -8393.9499 -3187.8227 -1881.1291 70.8031 124.4401 -110.6849 -10.2639 18.8575 -8.5806 -1925.8399 -1717.9190 -865.1644 -70.7902 5.0495 25.8277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:25,19,6,7,10,11,23,16,24,17,21,13,9,5,20,12,22,15,18,8,14,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:56O1NCCCCCC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s5;s2;s2;s8;s8;s1s9;s12;s13;s15s16;s14;s15;s18;s18;s20;s21;s22s23;s22;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;s19;s19;s19;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2984247 0.1220268 0.1098370 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= 307 307 307 307 307 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 113193 LenC2= 19410 LenP2D= 58990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.62D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 307 307 307 307 307 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1022.98814836867 -1023.18966349152 -0.201515122843 -1023.42258198710 -0.232918495589 -1020.80515902335 2.617422963756 -1023.18620633481 -2.381047311463 -1023.52341657116 -0.337210236345 -1023.53900561791 -0.015589046755 -1023.54033296001 -0.001327342102 -1023.54062140363 -0.000288443621 -1023.54062510783 -0.000003704196 -1023.54067500638 -0.000049898546 -1023.54068933230 -0.000014325919 -1023.54068641040 0.000002921896 -1023.54068993870 -0.000003528296 -1023.54069002136 -0.000000082660 -1023.54069002192 -0.000000000563 -1023.54069002209 -0.000000000167 -1023.54069002207 0.000000000017 -1023.54069002211 -0.000000000040 -1023.54069002 19 1.019945033931e+03 -6.830701543838e+03 2.561401016746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 939524096 MDV= 939323955 LenX= 939323955 LenY= 939226170 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. -3.75276851e-01 -8.31904533e-02 -1.53999414e+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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002454050 0.004386862 0.052989882 0.001075956 -0.001123366 0.011755273 0.011760571 -0.012610102 -0.004527466 -0.001378132 0.002063649 0.006193339 0.004971629 0.008717499 0.005701023 -0.038672318 0.015621901 0.042656766 -0.005663402 0.000872228 0.004179860 -0.004591014 0.051003864 -0.003290369 0.003977100 -0.002607202 0.004845695 0.055109428 0.002027884 -0.047832955 0.014418121 -0.000706112 -0.013952051 -0.003955128 -0.014949239 -0.001515203 0.023326830 -0.015537735 0.012139732 -0.000162416 -0.003342502 -0.033700779 -0.011647401 -0.010007318 0.002768299 0.009893613 -0.004609340 0.001775430 0.007260155 -0.008140341 0.002440127 0.037809030 0.017156595 0.015973131 -0.006717143 -0.004534321 0.003048149 -0.007876657 0.001243171 -0.019811258 -0.019072557 -0.020406747 0.012870818 -0.004882493 0.006942725 -0.014511321 -0.006184146 -0.009056807 0.006641883 -0.007340725 -0.007134658 0.001461488 -0.004534657 0.004702573 -0.006180244 -0.015594903 0.001932149 -0.006229009 0.002396382 -0.007080956 -0.002470474 -0.000662467 0.004055989 0.003530573 0.004279205 -0.003150761 -0.010051034 0.006066925 0.001949823 -0.007540652 -0.009141547 -0.001862196 0.010976188 0.000504169 -0.006894506 0.000558460 -0.002500477 0.005082674 0.004924860 0.004303775 0.000014191 -0.005585650 0.000585831 0.008925353 -0.003755749 -0.000900109 -0.002238480 -0.008552699 -0.012660828 0.002996444 0.008416929 -0.011212688 0.004980586 0.007341139 0.007167349 -0.005649840 -0.010433684 0.003708758 0.005412020 -0.002188939 -0.011919950 -0.000233817 -0.009287214 -0.003271089 -0.004960296 0.007996912 -0.006910058 0.004803767 -0.001546084 0.000535681 0.008591998 -0.003131426 0.006208398 -0.002879044 0.001502652 -0.001727475 -0.006805888 0.001215481 -0.006405280 0.002179503 -0.000696055 -0.004557983 -0.004525568 -0.006230976 0.000269629 -0.006273118 0.001397503 0.004496568 0.003945840 -0.001490730 0.004434029 0.002443154 0.005892234 -0.003901825 -0.004667091 0.002700049 -0.004545419 -0.001011862 -0.004928213 0.003059833 0.005102795 -0.003155344 0.003141830 -0.002037656 -0.007833990 -0.004624559 -0.002118366 -0.003464307 0.055109428 0.012275569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1023.60105897446 -1023.60108272388 -0.000023749416 -1023.60108268150 0.000000042376 -1023.60108274552 -0.000000064012 -1023.60108275016 -0.000000004642 -1023.60108275127 -0.000000001117 -1023.60108275125 0.000000000021 -1023.60108275129 -0.000000000040 -1023.60108275 8 1.018117765371e+03 -6.745738714933e+03 2.520101711884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 939524096 MDV= 939323955 LenX= 939323955 LenY= 939226170 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.746953 -13.986984 -9.982770 -9.928134 -9.926287 -9.918890 -9.915256 -9.914948 -9.913417 -9.912831 -9.909930 -9.908718 -9.904755 -9.904274 -9.901086 -9.900274 -9.898279 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0.870749 0.876896 0.884801 0.899193 0.909098 0.931328 0.943528 0.947752 0.954070 0.965322 0.972283 0.980424 0.986167 1.001624 1.009432 1.020613 1.034825 1.048953 1.053256 1.060738 1.062521 1.072794 1.078785 1.085377 1.089071 1.094503 1.110715 1.116832 1.141457 1.142009 1.149404 1.158654 1.161910 1.171193 1.183800 1.191187 1.201771 1.212884 1.220347 1.244774 1.248166 1.262521 1.265121 1.272697 1.286029 1.312525 1.323950 1.366984 1.377443 1.397886 1.433140 1.448162 1.467467 1.540053 1.580549 1.634397 1.682820 22.321558 22.356286 22.513754 22.531568 22.547079 22.565886 22.573495 22.597487 22.605672 22.615896 22.623509 22.635909 22.650674 22.664248 22.674328 22.693743 22.701308 22.708161 22.720813 22.725922 22.744869 22.786592 22.813924 31.566337 41.551715 29.117030 22.049688 15.955736 15.958956 15.955800 15.953319 15.953456 15.954945 15.955535 15.960869 15.956122 15.954347 15.957115 15.954191 15.955967 15.957059 15.954593 15.955399 15.955039 15.953380 15.953927 15.956037 15.956369 15.955920 15.955761 2.617208 1.695581 1.500660 1.492177 1.369601 1.569113 1.529196 1.519532 1.554468 1.492375 1.446466 1.495306 1.459614 1.406706 1.430643 1.501097 1.448303 1.492951 1.419394 1.452324 1.458922 1.451816 1.343155 1.237475 1.070919 1.173241 1.182331 1.020710 1.230305 1.362728 1.126313 1.163007 1.233699 0.933653 1.165884 1.226577 1.285148 1.226850 1.006765 1.354920 1.425149 1.223110 1.235043 1.132331 1.089230 1.154920 1.286209 1.193370 1.174236 1.255742 1.341928 1.172507 1.244626 1.451890 1.459096 1.164321 1.359429 1.323900 1.393208 1.391423 1.407721 1.230616 1.265838 1.181339 1.223489 2.328796 1.655724 1.719558 1.409950 1.413970 1.406990 1.688210 1.157864 1.170659 1.185573 1.094053 1.428917 1.137097 1.372664 1.349352 1.235955 1.244208 1.121618 1.127271 1.149457 1.226896 1.310356 1.202903 1.164366 1.151304 1.295693 1.240035 1.064496 1.151595 1.116078 1.160706 1.139415 1.202645 1.227795 1.328406 1.127214 1.181468 1.075978 1.123922 1.031810 1.278220 1.336802 1.227975 1.285621 1.238733 1.238700 1.435230 1.353367 1.536723 1.377234 1.325390 1.516484 1.418958 1.528211 1.544655 1.315606 1.366240 1.418907 1.529475 1.357881 1.332286 1.520439 1.346451 1.304832 1.607247 1.616887 1.361081 1.559027 1.492554 1.414994 1.324814 1.676849 1.569666 1.510766 1.575235 1.954544 1.509166 1.834257 1.600583 1.763009 1.766076 1.819412 1.986216 2.088846 2.229442 1.999397 1.738193 1.875543 2.087919 1.722771 1.828653 1.959357 2.167901 2.243480 1.945037 2.082539 2.102082 2.348766 2.134577 1.822067 2.273451 1.873977 1.909743 1.714440 2.110377 2.273780 1.603782 1.819999 1.704879 2.010066 2.017344 1.911805 2.157148 2.256094 2.238304 2.262541 2.006477 2.247428 2.089993 2.855647 2.356978 2.569425 2.671788 2.595897 2.140948 2.194984 2.126922 2.202554 2.177607 2.237260 2.476391 2.276371 2.463741 2.273887 2.379921 2.342981 2.551006 2.413362 2.521207 2.500174 2.890419 2.826935 2.935115 2.958996 2.861156 3.003714 2.950987 2.908144 2.976647 2.914674 2.894185 2.949554 2.978432 2.931750 2.873471 2.759631 2.726717 2.860154 2.863898 2.553143 2.794172 2.867904 2.825734 2.666703 2.730438 2.737591 2.810023 2.786041 2.653984 2.786298 2.761631 2.710285 2.672119 2.746416 2.705798 2.844274 2.722776 2.817397 2.807089 2.695616 2.756407 2.694612 2.602836 2.712582 2.684877 2.786721 2.792794 2.832960 3.037511 2.833417 2.901634 3.076986 2.924320 3.163555 3.252079 3.794443 5.139824 57.410998 57.407574 57.415081 57.406472 57.410017 57.410377 57.400514 57.407650 57.399420 57.404343 57.392099 57.393700 57.402370 57.397945 57.393823 57.393646 57.389148 57.396177 57.394486 57.392631 57.389782 57.381870 57.387000 80.070194 105.844455 1.018117765371D+03 PT52632.200S 2017-04-25T10:52:45.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|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|55 H 1S|2S|56 H 1S|2S 1.13247 0.85920 0.97370 0.85645 1.29677 1.01046 1.08576 0.41853 0.35568 0.19410 1.15937 0.83081 0.82955 0.77372 1.11656 0.90853 1.00032 0.26684 0.02572 0.17858 1.17441 0.81390 0.72441 0.50481 0.86212 0.84353 0.84712 -0.04543 -0.08400 -0.05923 1.17435 0.81383 0.72302 0.67017 0.84085 0.87644 0.88235 0.04745 0.09536 0.11141 1.17427 0.81407 0.71949 0.67971 0.83788 0.93728 0.89376 0.03581 0.26773 0.15074 1.17423 0.81410 0.72366 0.73240 0.92616 0.87040 0.92294 0.28967 0.16029 0.27268 1.17422 0.81419 0.72322 0.72621 0.89681 0.93088 0.89482 0.18799 0.25068 0.19979 1.17432 0.81380 0.75634 0.35563 0.93955 0.90778 0.77875 -0.24762 -0.12781 0.17131 1.17418 0.81404 0.72178 0.67113 0.87218 0.92500 0.91352 0.09372 0.20183 0.17988 1.17422 0.81415 0.73286 0.68857 0.94395 0.81789 0.94559 0.24139 0.08808 0.23930 1.17423 0.81423 0.73465 0.69146 0.94019 0.93520 0.83033 0.21959 0.20902 0.12840 1.17428 0.81382 0.74796 0.55035 0.93870 0.92944 0.79682 0.27426 0.14018 0.25439 1.17429 0.81395 0.74871 0.53861 0.94483 0.93448 0.77681 0.21271 0.04156 0.21997 1.17458 0.81367 0.79011 0.36334 0.90309 0.70748 0.87128 0.07243 0.18885 0.04464 1.17436 0.81394 0.75814 0.35994 0.91524 0.92340 0.76522 -0.16693 -0.16817 0.18334 1.17437 0.81405 0.75390 0.52006 0.93517 0.93092 0.76029 0.11755 -0.00558 0.24707 1.17434 0.81402 0.75032 0.54785 0.91867 0.93490 0.78543 0.06529 0.20066 0.24230 1.17429 0.81377 0.75883 0.39249 0.87517 0.85385 0.92096 0.02515 0.02639 -0.18879 1.17415 0.81427 0.72513 0.72059 0.90518 0.92122 0.93033 0.19108 0.21328 0.23437 1.17429 0.81386 0.74899 0.56299 0.88444 0.85768 0.91465 0.16573 0.25323 0.15038 1.17433 0.81396 0.75285 0.54458 0.86061 0.84429 0.93780 0.11262 0.16184 0.20181 1.17436 0.81391 0.75845 0.35779 0.87019 0.83505 0.89710 -0.08629 0.00218 -0.07191 1.17438 0.81408 0.75635 0.51067 0.87073 0.84439 0.90944 0.12340 0.20269 0.01227 1.17436 0.81400 0.75451 0.53609 0.87870 0.83954 0.91340 0.20817 0.16989 0.12929 1.17415 0.81428 0.72523 0.71929 0.93570 0.92943 0.89238 0.24044 0.22856 0.16216 0.52572 0.27884 0.51787 0.22786 0.51375 0.24195 0.51940 0.24518 0.51968 0.25664 0.51784 0.22944 0.51607 0.24252 0.51535 0.26625 0.51370 0.25342 0.51343 0.22789 0.52183 0.23829 0.52064 0.24237 0.52071 0.27047 0.51879 0.25157 0.51728 0.25627 0.51818 0.29361 0.51651 0.21850 0.52492 0.22463 0.51721 0.19608 0.52221 0.24947 0.52109 0.24081 0.51396 0.25700 0.51261 0.25253 0.51428 0.26155 0.52190 0.21723 0.51540 0.20734 0.52070 0.24298 0.52022 0.23571 0.51393 0.25868 0.51187 0.24930 0.51395 0.25882 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.183123 -0.089995 0.418362 -0.235234 -0.510747 -0.886540 -0.798810 0.477972 -0.567254 -0.685998 -0.677303 -0.620205 -0.405916 0.070526 0.441522 -0.247797 -0.433784 0.347895 -0.829592 -0.526247 -0.404701 0.449156 -0.218398 -0.417952 -0.821628 0.195436 0.254270 0.244297 0.235423 0.223680 0.252718 0.241411 0.218401 0.232880 0.258689 0.239881 0.236984 0.208816 0.229641 0.226452 0.188204 0.264983 0.250453 0.286715 0.228324 0.238097 0.229043 0.234857 0.224171 0.260869 0.277261 0.236317 0.244072 0.227388 0.238834 0.227224 0.00000 -9.91889 -9.91526 -9.91495 -9.91342 -9.91283 -9.90993 -9.90872 -9.90475 -9.90427 -9.90109 -9.90027 -9.89828 -9.89765 -9.89545 -9.89462 -9.88997 -9.88846 -9.88055 -9.87868 -9.86921 -0.94182 -0.83115 -0.78778 -0.77132 -0.73896 -0.71129 -0.69958 -0.69371 -0.67730 -0.67070 -0.62807 -0.62709 -0.61757 -0.61201 -0.60793 -0.59138 -0.56050 -0.54134 -0.53337 -0.53083 -0.50618 -0.48063 -0.46590 -0.45705 -0.44402 -0.42981 -0.42370 -0.42248 -0.41171 -0.40661 -0.40040 -0.39584 -0.38847 -0.38182 -0.38097 -0.37072 -0.36978 -0.36955 -0.36732 -0.36095 -0.35666 -0.35331 -0.34540 -0.34427 -0.33782 -0.33317 -0.33174 -0.32940 -0.32035 -0.31575 -0.31500 -0.31131 -0.30675 -0.30196 -0.30161 -0.29810 -0.29012 -0.28341 -0.27100 -0.26562 -0.26218 -0.23492 -0.22427 -0.21454 -0.20615 -0.19642 -0.15840 -0.09080 -0.04193 -0.03188 -0.02924 -0.00613 0.06816 0.07450 0.08445 0.08735 0.08863 0.09295 0.09741 0.10203 0.10492 0.10943 0.11113 0.11700 0.11986 0.12706 0.13115 0.13392 0.13661 0.13815 0.13950 0.14437 0.14896 0.15192 0.15274 0.15836 0.16003 0.16526 0.16816 0.16912 0.17244 0.17303 0.17577 0.18044 0.18360 0.19016 0.19264 0.19597 0.19861 0.20548 0.21292 0.21961 0.22264 0.22856 0.23102 0.23500 0.23744 0.24197 0.24490 0.24580 0.25323 0.25766 0.25857 0.26417 0.26687 0.27370 0.27718 0.28244 0.28923 0.29402 0.29650 0.30109 0.30603 0.31295 0.31805 0.32284 0.32693 0.33563 0.33808 0.34278 0.34649 0.35290 0.35556 0.35598 0.36329 0.36814 0.37489 0.37713 0.37952 0.38111 0.38428 0.38978 0.39688 0.40064 0.40341 0.40836 0.41205 0.41780 0.42136 0.42451 0.42873 0.43004 0.44131 0.44551 0.44668 0.45574 0.45866 0.47526 0.48410 0.48632 0.49016 0.49341 0.50161 0.50756 0.51594 0.52271 0.52891 0.54090 0.55157 0.55513 0.57690 0.58371 0.58919 0.61139 0.61926 0.62287 0.62817 0.63250 0.63443 0.64472 0.66341 0.67347 0.67550 0.69533 0.71293 0.72378 0.73782 0.74458 0.75971 0.79507 0.81729 0.82601 0.83250 0.84026 0.86662 0.87075 0.87690 0.88480 0.89919 0.90910 0.93133 0.94353 0.94775 0.95407 0.96532 0.97228 0.98042 0.98617 1.00162 1.00943 1.02061 1.03483 1.04895 1.05326 1.06074 1.06252 1.07279 1.07878 1.08538 1.08907 1.09450 1.11072 1.11683 1.14146 1.14201 1.14940 1.15865 1.16191 1.17119 1.18380 1.19119 1.20177 1.21288 1.22035 1.24477 1.24817 1.26252 1.26512 1.27270 1.28603 1.31253 1.32395 1.36698 1.37744 1.39789 1.43314 1.44816 1.46747 1.54005 1.58055 1.63440 1.68282 22.32156 22.35629 22.51375 22.53157 22.54708 22.56589 22.57349 22.59749 22.60567 22.61590 22.62351 22.63591 22.65067 22.66425 22.67433 22.69374 22.70131 22.70816 22.72081 22.72592 22.74487 22.78659 22.81392 31.56634 41.55172 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 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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 H 1S 2S 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 55 H 1S 2S 56 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|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|55 H 1S|2S|56 H 1S|2S 1.13254 0.85915 0.97598 0.86916 1.31659 0.99252 1.05565 0.43760 0.35621 0.21937 1.15943 0.83084 0.82941 0.77730 1.04266 0.90674 1.04663 0.24127 0.05278 0.25177 1.17444 0.81391 0.72224 0.52305 0.85999 0.83991 0.83879 -0.02058 -0.04529 -0.05751 1.17443 0.81388 0.72390 0.68246 0.81763 0.86479 0.88305 0.05418 0.06082 0.13271 1.17429 0.81405 0.71927 0.68570 0.84313 0.92815 0.88624 0.05458 0.24149 0.13343 1.17426 0.81421 0.72359 0.73026 0.91344 0.87594 0.91275 0.23957 0.17962 0.24105 1.17424 0.81421 0.72169 0.73236 0.89742 0.92159 0.88951 0.19674 0.25511 0.19699 1.17441 0.81383 0.75368 0.42325 0.87092 0.89728 0.80983 -0.10431 -0.14461 0.05318 1.17422 0.81404 0.71862 0.68986 0.87508 0.91260 0.90495 0.10166 0.18818 0.18580 1.17428 0.81430 0.73383 0.69242 0.93451 0.80947 0.93446 0.21007 0.10159 0.21900 1.17429 0.81427 0.73322 0.69926 0.92443 0.91591 0.83442 0.20787 0.19017 0.13913 1.17436 0.81391 0.74682 0.57541 0.87251 0.91428 0.83629 0.24951 0.15820 0.26983 1.17436 0.81398 0.75004 0.55629 0.88583 0.92466 0.81010 0.19975 0.04729 0.19898 1.17465 0.81370 0.78901 0.37877 0.91174 0.68775 0.84864 0.05605 0.17766 0.05922 1.17442 0.81401 0.75711 0.38997 0.85556 0.90715 0.80848 -0.03639 -0.16780 0.05050 1.17441 0.81410 0.75376 0.53155 0.87651 0.91746 0.81230 0.14602 -0.00844 0.21900 1.17439 0.81406 0.75032 0.57236 0.86619 0.92885 0.81626 0.11602 0.19242 0.18758 1.17438 0.81382 0.75347 0.46966 0.89449 0.79843 0.90721 -0.06233 0.16973 -0.22081 1.17420 0.81431 0.72327 0.73276 0.90412 0.90867 0.91806 0.20564 0.21079 0.22702 1.17438 0.81387 0.74950 0.59843 0.91634 0.78349 0.91289 0.15366 0.24803 0.18197 1.17440 0.81401 0.75418 0.56725 0.89928 0.76024 0.94608 0.05931 0.20114 0.19415 1.17442 0.81396 0.75627 0.39586 0.90377 0.77588 0.89207 -0.18959 0.14602 -0.10074 1.17441 0.81412 0.75473 0.52725 0.91856 0.77877 0.91001 0.09149 0.23276 0.02294 1.17441 0.81403 0.75438 0.55935 0.91749 0.77505 0.91019 0.17034 0.21183 0.06667 1.17419 0.81431 0.72291 0.73513 0.93378 0.92428 0.87394 0.24927 0.22824 0.16009 0.51411 0.30346 0.51283 0.23273 0.51190 0.26179 0.51614 0.25639 0.51293 0.27785 0.51164 0.26184 0.51339 0.24365 0.51134 0.27220 0.51137 0.25457 0.50955 0.22818 0.51130 0.24127 0.51843 0.25565 0.51027 0.29957 0.51355 0.27328 0.51413 0.27205 0.50903 0.30797 0.51313 0.22549 0.51767 0.26306 0.51475 0.21789 0.51659 0.26143 0.51634 0.25388 0.50677 0.25314 0.51022 0.26731 0.51059 0.26708 0.51874 0.23261 0.50968 0.21025 0.51575 0.25375 0.51555 0.25004 0.51151 0.26387 0.50780 0.26039 0.50738 0.25829 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.214768 -0.138835 0.351056 -0.207854 -0.480336 -0.804706 -0.799861 0.452545 -0.565005 -0.623916 -0.632962 -0.611131 -0.361288 0.102810 0.446993 -0.236672 -0.418447 0.301942 -0.818849 -0.532564 -0.370049 0.432084 -0.225040 -0.353733 -0.816128 0.182431 0.254442 0.226310 0.227470 0.209221 0.226514 0.242960 0.216464 0.234064 0.262271 0.247429 0.225917 0.190165 0.213173 0.213817 0.183003 0.261374 0.219267 0.267357 0.221985 0.229776 0.240093 0.222468 0.222336 0.248644 0.280076 0.230506 0.234415 0.224619 0.231810 0.234335 0.00000 -6.39147231e-01 1.87495920e-01 -1.57962773e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6246 0.4766 -4.0150 4.3574 -138.0674 -145.4358 -156.1593 3.4338 7.7380 -3.0341 8.4868 1.1183 -9.6051 3.4338 7.7380 -3.0341 -140.9445 -37.6604 -30.0885 11.2507 -19.6959 -15.9232 -11.4412 -1.8081 6.9632 -3.2643 -8905.5098 -3086.3897 -1967.5228 12.9836 217.4892 -178.9895 -5.5799 181.9240 -5.7697 -2146.1483 -1796.0618 -847.9132 -126.1341 68.5524 -23.7946 0 -1023.6010828 4.065E-9 3.696E-6 6.3097186,0.8314567,-7.1411752,2.5529676,5.7530331,-2.2557861 C01 [X(C23H31N1O1)] -0.6391472 0.1874959 -1.5796277 @ -0.000002633 -0.000001216 -0.000002930 0.000002932 -0.000003552 0.000010321 -0.000005158 -0.000000171 0.000003201 -0.000004995 0.000001991 -0.000001303 -0.000001673 0.000003437 -0.000008218 0.000000380 0.000001386 0.000010126 -0.000000715 0.000001837 0.000005628 0.000013145 0.000008873 0.000004570 0.000007573 -0.000003743 0.000004461 0.000002916 0.000009940 -0.000004941 0.000004007 0.000001027 -0.000001275 -0.000003275 -0.000005923 -0.000005223 -0.000007283 0.000004294 -0.000003154 0.000000320 -0.000005535 0.000005750 -0.000001225 0.000001156 0.000001701 0.000001649 -0.000004291 -0.000001936 0.000005217 -0.000000047 0.000002992 0.000001671 -0.000000612 -0.000007944 0.000003499 -0.000003660 0.000000906 0.000001699 -0.000001594 -0.000000726 -0.000006052 -0.000005529 -0.000001085 -0.000003794 -0.000000848 -0.000002735 0.000000912 -0.000004133 -0.000001872 0.000001872 -0.000001222 -0.000007467 0.000001867 0.000003576 -0.000005131 -0.000000385 0.000001817 0.000001441 -0.000001621 -0.000002365 0.000000649 -0.000002883 -0.000001842 0.000003894 -0.000005177 -0.000002283 -0.000000513 -0.000003656 -0.000000063 0.000002838 -0.000001614 -0.000001185 0.000005107 -0.000002484 -0.000001440 0.000003603 -0.000002729 -0.000000731 0.000003757 -0.000000997 -0.000001338 0.000004941 -0.000004382 0.000000131 -0.000000257 -0.000000771 -0.000000874 -0.000002679 0.000000347 0.000002241 0.000006011 -0.000000425 0.000001810 0.000005040 -0.000000017 0.000002431 0.000004927 0.000002100 0.000003725 0.000004302 0.000001226 0.000003922 0.000001491 0.000001371 0.000003041 0.000002603 -0.000000354 0.000003809 0.000000844 0.000002365 -0.000001918 0.000003976 0.000000645 0.000001741 0.000001276 -0.000000336 0.000000373 -0.000001313 0.000001598 0.000001491 -0.000005953 0.000001109 0.000001727 -0.000006928 0.000002165 0.000002156 -0.000005708 -0.000000603 0.000001672 -0.000001706 -0.000000638 -0.000003384 -0.000003576 -0.000001789 -0.000003829 -0.000005658 0.000000075 -0.000002513 -0.000004839 0.000001688 -0.000001319 -0.000002977 0.000001610 -0.000001103 -0.000004788 0.000001704 -0.000001340 -0.000003521 306.2521999999998 AuxInfo=1/0/N:25,19,6,7,10,11,23,16,24,17,21,13,9,5,20,12,22,15,18,8,14,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:56O1NCCCCCC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s5;s2;s2;s8;s8;s1s9;s12;s13;s15s16;s14;s15;s18;s18;s20;s21;s22s23;s22;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;s19;s19;s19;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000018581 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H31NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2521999999998 0 1 AuxInfo=1/0/N:25,19,6,7,10,11,23,16,24,17,21,13,9,5,20,12,22,15,18,8,14,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:56O1NCCCCCC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s5;s2;s2;s8;s8;s1s9;s12;s13;s15s16;s14;s15;s18;s18;s20;s21;s22s23;s22;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;s19;s19;s19;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21172.inp" -scrdir="/scratch/" chk=000018581-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 000018581 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000308 0.000053 0.139639 0.023135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.336209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2183.9181745521 312 724 312 92 92 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 56 56 56 1.00e+00 60 F C23H31NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:25,19,6,7,10,11,23,16,24,17,21,13,9,5,20,12,22,15,18,8,14,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:56O1NCCCCCC3CCCC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s3;s4;s5;s2;s2;s8;s8;s1s9;s12;s13;s15s16;s14;s15;s18;s18;s20;s21;s22s23;s22;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;s19;s19;s19;s20;s21;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2984247 0.1220268 0.1098370 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= 113193 LenC2= 19410 LenP2D= 58990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.62D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 307 307 307 307 307 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1023.09020216091 -1023.27284037707 -0.182638216154 -1023.44095251473 -0.168112137665 -1020.41167617049 3.029276344249 -1023.20476579917 -2.793089628688 -1023.58071581047 -0.375950011295 -1023.59564752253 -0.014931712058 -1023.60043368479 -0.004786162262 -1023.60109413619 -0.000660451402 -1023.60109903878 -0.000004902593 -1023.60103069184 0.000068346946 -1023.60104077421 -0.000010082369 -1023.60103567605 0.000005098159 -1023.60104212911 -0.000006453059 -1023.60104233723 -0.000000208121 -1023.60104234373 -0.000000006499 -1023.60104234383 -0.000000000101 -1023.60104234379 0.000000000041 -1023.60104234388 -0.000000000096 -1023.60104234 19 1.018118002757e+03 -6.745739042795e+03 2.520101823142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314962 IEndB= 314962 NGot= 939524096 MDV= 939323431 LenX= 939323431 LenY= 939225646 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523220 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= 740000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 4.56D+02 9.62D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.06D+02 2.05D+00. 168 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 2.96D-01 5.08D-02. 168 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 6.87D-05 6.42D-04. 86 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 9.92D-09 7.62D-06. 3 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 7.37D-13 7.38D-08. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 7.48D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 763 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.469 -24.214 238.453 -24.536 -14.375 233.949 492.504 -47.786 400.845 -79.392 -46.175 467.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11465.400S 2017-04-25T11:41:01.000+02:00 -18.74696 -13.98698 -9.98277 -9.92813 -9.92629 -9.91889 -9.91526 -9.91495 -9.91342 -9.91282 -9.90993 -9.90872 -9.90475 -9.90427 -9.90108 -9.90027 -9.89828 -9.89766 -9.89545 -9.89462 -9.88997 -9.88846 -9.88055 -9.87868 -9.86921 -0.94182 -0.83115 -0.78779 -0.77132 -0.73896 -0.71129 -0.69958 -0.69371 -0.67730 -0.67070 -0.62807 -0.62709 -0.61756 -0.61201 -0.60793 -0.59138 -0.56050 -0.54134 -0.53338 -0.53083 -0.50618 -0.48063 -0.46590 -0.45705 -0.44402 -0.42981 -0.42370 -0.42247 -0.41170 -0.40661 -0.40040 -0.39584 -0.38847 -0.38182 -0.38097 -0.37072 -0.36977 -0.36955 -0.36731 -0.36095 -0.35666 -0.35331 -0.34540 -0.34427 -0.33781 -0.33317 -0.33174 -0.32939 -0.32035 -0.31575 -0.31500 -0.31131 -0.30675 -0.30196 -0.30161 -0.29811 -0.29012 -0.28341 -0.27100 -0.26561 -0.26218 -0.23492 -0.22427 -0.21454 -0.20615 -0.19642 -0.15840 -0.09080 -0.04193 -0.03188 -0.02923 -0.00613 0.06815 0.07450 0.08445 0.08735 0.08863 0.09295 0.09741 0.10203 0.10492 0.10943 0.11113 0.11700 0.11986 0.12706 0.13115 0.13392 0.13661 0.13815 0.13950 0.14437 0.14897 0.15193 0.15274 0.15836 0.16003 0.16526 0.16817 0.16913 0.17245 0.17303 0.17578 0.18044 0.18361 0.19017 0.19264 0.19597 0.19862 0.20548 0.21292 0.21961 0.22264 0.22855 0.23103 0.23500 0.23744 0.24198 0.24490 0.24580 0.25323 0.25766 0.25857 0.26418 0.26686 0.27370 0.27718 0.28244 0.28925 0.29403 0.29649 0.30110 0.30603 0.31294 0.31805 0.32284 0.32693 0.33561 0.33808 0.34278 0.34649 0.35290 0.35556 0.35598 0.36329 0.36814 0.37490 0.37714 0.37953 0.38111 0.38428 0.38977 0.39688 0.40064 0.40341 0.40836 0.41204 0.41779 0.42135 0.42450 0.42872 0.43003 0.44131 0.44550 0.44669 0.45574 0.45866 0.47527 0.48411 0.48631 0.49015 0.49340 0.50161 0.50756 0.51594 0.52271 0.52891 0.54090 0.55158 0.55512 0.57693 0.58372 0.58920 0.61139 0.61926 0.62288 0.62817 0.63249 0.63443 0.64472 0.66342 0.67348 0.67552 0.69534 0.71293 0.72377 0.73783 0.74459 0.75971 0.79508 0.81730 0.82601 0.83251 0.84026 0.86663 0.87075 0.87690 0.88480 0.89920 0.90910 0.93133 0.94353 0.94774 0.95407 0.96533 0.97230 0.98043 0.98618 1.00163 1.00943 1.02062 1.03483 1.04896 1.05326 1.06075 1.06253 1.07280 1.07879 1.08538 1.08907 1.09450 1.11073 1.11684 1.14147 1.14201 1.14941 1.15865 1.16191 1.17119 1.18381 1.19119 1.20177 1.21289 1.22035 1.24477 1.24816 1.26251 1.26512 1.27270 1.28604 1.31251 1.32395 1.36698 1.37745 1.39788 1.43313 1.44817 1.46747 1.54005 1.58055 1.63439 1.68283 22.32156 22.35628 22.51376 22.53157 22.54708 22.56588 22.57350 22.59749 22.60567 22.61590 22.62351 22.63591 22.65068 22.66425 22.67433 22.69374 22.70131 22.70817 22.72082 22.72592 22.74487 22.78659 22.81392 31.56635 41.55171 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.214769 -0.138903 0.351372 -0.207850 -0.480364 -0.804774 -0.799953 0.452634 -0.564910 -0.623929 -0.632901 -0.611085 -0.361367 0.102790 0.447053 -0.236635 -0.418554 0.302120 -0.818840 -0.532917 -0.370024 0.432142 -0.225102 -0.353721 -0.816084 0.182404 0.254458 0.226303 0.227476 0.209217 0.226487 0.242963 0.216471 0.234057 0.262223 0.247407 0.225921 0.190165 0.213180 0.213796 0.182988 0.261350 0.219248 0.267373 0.221966 0.229784 0.240081 0.222463 0.222322 0.248731 0.280072 0.230535 0.234415 0.224601 0.231793 0.234319 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 O N C C C C C C C C C C C C C C C C C C C C C C C -0.214769 -0.138903 0.351372 -0.025446 0.000397 -0.141594 -0.106462 0.452634 -0.055280 0.005337 0.025233 -0.391837 -0.093993 0.102790 0.447053 -0.014669 -0.188769 0.302120 -0.133974 -0.284186 -0.089952 0.432142 0.005433 -0.119305 -0.125372 0.00000 -5.66661274e-01 -2.15836782e-01 1.60354595e+00 2.96468569e+02 -2.42140293e+01 2.38453176e+02 -2.45361437e+01 -1.43748535e+01 2.33948875e+02 -18.7885 -12.4702 -7.8963 -2.7951 -0.0007 -0.0002 0.0002 4.4943 13.0897 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.0825 3.9046 12.9832 21.5516 40.1728 45.0435 48.1367 69.1691 85.8294 95.0780 127.2976 144.7190 155.1305 169.9762 185.3629 198.9600 206.9178 208.7937 213.4015 222.7074 231.0099 268.5382 273.9855 285.9197 297.5967 314.0955 326.9141 339.5051 343.8169 371.8594 391.2381 411.5410 415.3582 445.2770 448.2744 461.0904 484.2370 494.5974 516.2008 523.8069 558.1191 580.8473 587.2054 643.8731 654.1664 700.1977 716.4515 734.4427 765.3371 768.1566 777.9057 803.7960 814.1553 838.8155 875.4239 885.1699 895.7742 903.6854 916.1789 925.5356 935.5716 940.7309 948.0766 983.3451 986.0674 989.3706 990.9306 995.3039 998.2243 1003.8157 1008.1243 1011.3797 1021.5876 1034.0463 1048.1978 1050.1027 1080.5022 1088.2361 1095.7570 1096.2898 1120.5661 1131.7203 1147.1403 1162.5044 1177.0973 1179.2351 1181.2566 1193.1111 1208.8276 1218.8455 1234.5927 1243.2111 1250.7166 1280.6377 1292.6101 1300.9954 1305.8107 1315.3809 1319.5670 1359.2353 1377.6419 1382.9996 1383.4573 1394.7406 1396.7583 1399.5379 1416.5211 1417.0511 1425.6621 1434.7708 1445.1161 1458.8523 1459.3533 1466.6884 1468.0114 1469.5257 1470.7071 1471.8494 1472.0937 1472.8485 1480.8539 1483.4923 1484.0797 1484.4778 1500.4488 1506.9015 1572.5182 1596.2624 1605.7598 1613.5250 1614.2201 2792.5404 2850.6020 2869.4612 2973.0932 2973.6564 2976.0800 2978.2075 2982.4645 2998.7472 3028.4849 3033.7084 3036.8420 3053.9455 3055.2769 3057.5646 3064.3778 3072.5015 3082.2339 3084.1367 3091.0573 3092.8477 3094.9448 3104.6821 3111.0358 3117.4605 3119.8766 3135.0627 3139.8437 3143.4346 3163.7388 3167.5106 1.0501 4.2766 4.1718 3.6403 5.3339 1.1864 2.6102 3.1021 3.2929 3.3643 3.4386 3.4885 3.4434 2.8422 2.2521 1.4894 1.5281 1.3273 2.9660 1.8988 1.9171 2.1024 2.1762 2.0998 3.4606 2.4771 2.9819 2.4430 4.2247 2.5255 2.3467 3.0404 3.0408 3.2620 2.8346 2.9334 2.3474 3.6724 4.9651 4.7460 2.7121 3.4681 2.5707 5.8841 5.9830 2.0634 2.5227 3.9482 1.6372 3.7418 2.5043 1.9541 1.5362 3.0367 3.3365 2.4496 1.4775 1.3841 2.2894 1.5204 1.7755 1.4282 1.5840 1.9739 1.5078 4.5197 3.7008 1.7300 1.6075 1.4224 1.8426 1.7781 1.8163 1.7039 1.5633 1.5629 2.6875 1.2788 1.5429 1.5383 1.6718 1.4306 1.8763 1.6263 1.1470 1.1935 1.8316 2.1241 2.1748 1.8513 2.2759 2.6028 3.0457 1.8446 1.7847 1.2140 1.2947 1.4572 1.3295 1.5619 5.3668 1.4172 3.8890 1.1995 1.2265 1.3007 1.6179 1.4458 2.3096 1.1701 1.1811 1.0701 1.0511 1.0821 1.0719 1.1000 1.1001 1.6500 1.0545 1.3598 1.1420 1.3272 1.1346 1.3799 1.0555 1.0493 6.6962 5.8317 7.4181 5.9387 6.3151 1.0806 1.0576 1.0578 1.0426 1.0384 1.0567 1.0374 1.0369 1.0642 1.0920 1.0747 1.0745 1.0958 1.0990 1.0977 1.0994 1.0980 1.0993 1.0989 1.0993 1.0905 1.0975 1.0976 1.0941 1.0867 1.0878 1.0908 1.0940 1.0919 1.0976 1.0952 0.0002 0.0000 0.0004 0.0010 0.0051 0.0014 0.0036 0.0087 0.0143 0.0179 0.0328 0.0430 0.0488 0.0484 0.0456 0.0347 0.0385 0.0341 0.0796 0.0555 0.0603 0.0893 0.0963 0.1011 0.1806 0.1440 0.1878 0.1659 0.2942 0.2058 0.2116 0.3034 0.3091 0.3811 0.3356 0.3674 0.3243 0.5293 0.7795 0.7672 0.4977 0.6894 0.5222 1.4372 1.5085 0.5960 0.7629 1.2548 0.5650 1.3009 0.8929 0.7439 0.6000 1.2589 1.5065 1.1308 0.6985 0.6660 1.1322 0.7674 0.9156 0.7447 0.8388 1.1246 0.8638 2.6066 2.1411 1.0098 0.9438 0.8444 1.1033 1.0716 1.1168 1.0735 1.0120 1.0154 1.8486 0.8923 1.0915 1.0893 1.2369 1.0796 1.4547 1.2949 0.9363 0.9779 1.5058 1.7815 1.8724 1.6204 2.0438 2.3702 2.8071 1.7824 1.7569 1.2106 1.3007 1.4855 1.3639 1.7002 6.0012 1.5971 4.3856 1.3748 1.4098 1.5010 1.9128 1.7106 2.7658 1.4191 1.4533 1.3418 1.3189 1.3715 1.3610 1.3996 1.4020 2.1060 1.3464 1.7379 1.4755 1.7209 1.4723 1.7916 1.4000 1.4038 9.7560 8.7550 11.2695 9.1094 9.6952 4.9648 5.0634 5.1315 5.4298 5.4098 5.5144 5.4212 5.4345 5.6386 5.9008 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