Gaussian 09 GINC-KIMIK2020 CBGUSER 000131939 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.22109999999975 0 1 AuxInfo=1/0/N:16,25,27,26,14,12,10,8,7,9,11,13,17,20,15,18,22,21,24,23,19,6,5,1,2,4,3/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1,25.1/rA:57OO1OOO1O1CCCCCCCCC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s1s2s15;s18;s5s18;s6s20;s3s21;s4s22s23;s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s25;s25;s25;s1;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15130.inp" -scrdir="/scratch/" chk=000131939.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 000131939 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 20 20 21 22 23 25 25 25 26 26 26 27 27 27 19 51 19 23 26 24 27 21 22 8 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 19 44 45 46 18 47 20 21 22 25 23 24 24 48 49 50 52 53 54 55 56 57 1.3533 0.981 1.2216 1.3812 1.4138 1.3806 1.414 1.2291 1.2289 1.5327 1.5319 1.0974 1.0973 1.5318 1.0972 1.0975 1.5319 1.0968 1.0969 1.5298 1.0969 1.0971 1.5356 1.0973 1.0977 1.5292 1.0966 1.0967 1.5121 1.0932 1.0921 1.5204 1.0962 1.0962 1.3464 1.4914 1.0944 1.0948 1.0946 1.4378 1.0899 1.3484 1.4988 1.4966 1.5084 1.4787 1.4776 1.3349 1.0916 1.1003 1.0924 1.0957 1.0943 1.0956 1.0956 1.0956 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 23 24 8 8 8 9 9 28 7 7 7 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 17 14 14 14 44 44 45 15 15 18 17 17 20 1 1 2 18 18 22 5 5 18 6 6 20 3 3 21 4 4 22 20 20 20 48 48 49 3 3 3 52 52 53 4 4 4 55 55 56 1 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 51 26 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 19 19 44 45 46 45 46 46 18 47 47 20 21 21 2 15 15 22 25 25 18 23 23 20 24 24 21 24 24 22 23 23 48 49 50 49 50 50 52 53 54 53 54 54 55 56 57 56 57 57 111.9804 110.7337 110.7577 115.6746 108.6171 108.3575 108.558 108.903 106.3377 115.804 108.6909 108.2483 108.8366 108.5397 106.315 113.3004 109.2192 108.7418 109.3761 109.2122 106.7827 113.4179 108.9112 108.8518 109.5095 109.1815 106.7517 112.987 108.4908 108.8719 110.2074 109.2396 106.8504 111.191 109.5591 109.4544 109.7177 109.6595 107.1712 113.7141 105.5954 102.9758 111.2857 110.0327 112.9619 111.4911 109.8816 109.8531 109.0704 109.2159 107.2269 126.2289 118.9608 114.81 110.2621 110.9981 110.9888 108.079 108.0918 108.3155 126.8565 118.4466 114.6962 123.5916 116.3405 120.0679 123.6774 110.8538 125.4687 120.6361 126.1669 113.1967 121.8361 119.5579 118.606 121.4501 120.0737 118.4762 118.0081 120.8648 121.1271 116.4629 122.4599 121.0771 113.6929 108.175 113.0925 100.8803 115.2835 104.2015 111.4586 108.1129 111.4666 107.8487 109.989 107.8085 111.5486 111.403 108.1101 109.9679 107.8438 107.8103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 26 26 23 23 23 27 27 24 24 24 9 9 9 28 28 28 29 29 29 8 8 8 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 40 40 41 41 12 12 12 42 42 42 43 43 43 13 13 19 19 13 13 17 17 15 15 47 47 17 17 21 21 17 17 20 20 18 18 25 25 18 18 18 22 22 22 5 5 18 18 6 6 20 20 3 3 21 21 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 23 23 26 26 26 24 24 27 27 27 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 24 2 15 21 24 52 53 54 22 23 55 56 57 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 19 17 19 17 19 44 45 46 44 45 46 44 45 46 18 47 18 47 1 2 1 2 20 21 20 21 22 25 22 25 5 23 5 23 6 24 6 24 48 49 50 48 49 50 3 24 3 24 4 23 4 23 4 22 4 22 -0.0121 -179.924 90.1262 -89.9937 -60.3664 -178.7309 62.9492 89.8811 -89.9958 -60.5219 62.7855 -178.9312 177.1529 -60.0157 55.0595 54.8383 177.6697 -67.255 -60.2826 62.5489 177.6241 177.8579 -59.9549 56.2249 -59.7962 62.391 178.5708 55.5828 177.7701 -66.0501 -176.7494 61.0362 -54.9983 60.496 -61.7183 -177.7529 -54.811 -177.0254 66.9401 -176.706 60.7803 -55.1533 61.1942 -61.3195 -177.2531 -55.337 -177.8507 66.2156 179.7085 -58.8415 58.4018 -58.4101 63.0398 -179.7168 58.1417 179.5917 -63.165 176.6856 54.3919 -64.2909 -61.7643 175.942 57.2593 55.3406 -66.9531 174.3642 -178.6969 -57.647 60.0892 59.9459 -179.0042 -61.2681 -57.5102 63.5396 -178.7242 -146.7245 33.0308 -27.6289 152.1264 98.3649 -81.8798 -179.9357 60.3271 -60.1885 58.5424 -61.1948 178.2895 -58.3513 -178.0885 61.3958 -1.162 179.1501 179.0739 -0.614 90.1275 -89.7825 -90.09 90.0 -39.9999 139.9091 139.6981 -40.3929 179.3251 -0.8877 -0.5807 179.2065 -0.2679 179.8113 179.6445 -0.2763 -178.9619 1.1251 1.225 -178.6879 -28.473 -139.6359 105.486 151.3278 40.1649 -74.7132 0.5697 -179.3101 -179.5076 0.6125 -0.5896 179.2891 179.3246 -0.7967 -0.0603 -179.9316 179.8161 -0.0552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 301 342 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 57 57 57 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= 24753 NPrTT= 124908 LenC2= 17771 LenP2D= 52929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.47D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00247 0.00300 0.00333 0.00343 0.00365 0.00373 0.00403 0.00467 0.00496 0.00591 0.00688 0.00770 0.00907 0.00933 0.01202 0.01462 0.01545 0.01615 0.01796 0.01927 0.02048 0.02117 0.02184 0.02309 0.02488 0.03444 0.03449 0.03462 0.03474 0.03532 0.03545 0.03601 0.03888 0.04394 0.04420 0.04598 0.04792 0.04801 0.04811 0.04819 0.04835 0.04865 0.04928 0.05273 0.05541 0.05624 0.05933 0.06863 0.07361 0.08182 0.08382 0.08436 0.08437 0.08444 0.08465 0.08484 0.09276 0.10141 0.10235 0.10848 0.10923 0.12127 0.12250 0.12273 0.12290 0.12291 0.12303 0.12364 0.13117 0.15030 0.15711 0.15912 0.15961 0.15983 0.15998 0.16002 0.16009 0.16021 0.16026 0.16037 0.16089 0.16166 0.16492 0.21390 0.21863 0.21906 0.21914 0.21918 0.21981 0.22072 0.22743 0.23694 0.23951 0.24661 0.24751 0.24780 0.24895 0.24927 0.24991 0.25036 0.25138 0.25417 0.26324 0.27101 0.28951 0.29206 0.29245 0.29253 0.29277 0.29484 0.29539 0.30456 0.31462 0.31491 0.31830 0.32397 0.32948 0.33153 0.33518 0.33669 0.33952 0.33965 0.33976 0.33986 0.33997 0.34017 0.34026 0.34041 0.34048 0.34052 0.34077 0.34091 0.34112 0.34151 0.34181 0.34219 0.34256 0.34283 0.34301 0.34307 0.34318 0.34342 0.34389 0.34521 0.34667 0.34708 0.34825 0.35006 0.37321 0.40309 0.42219 0.42607 0.45616 0.46062 0.51156 0.52461 0.54425 0.56449 0.59805 0.61709 0.68863 0.86749 0.91520 0.94020 RFO step: Lambda=-2.42691213D-08. 1 2 0.00134755 0.00000046 0.00000025 0.00000006 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 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2.92011 2.09813 2.09795 2.91962 2.09757 2.09849 2.92084 2.09809 2.09810 2.94219 2.08999 2.09460 2.92112 2.09826 2.09822 2.86462 2.08374 2.09071 2.91816 2.09621 2.09611 2.59642 2.83114 2.08936 2.09108 2.09109 2.78717 2.07759 2.60861 2.85468 2.84767 2.84949 2.80272 2.80163 2.64338 2.07979 2.08535 2.09198 2.07935 2.08008 2.08395 2.07844 2.08543 2.08006 1.89102 2.14301 2.13444 1.97680 1.90632 1.90759 1.90794 1.90674 1.85446 1.97695 1.90735 1.90707 1.90692 1.90731 1.85422 1.97079 1.90860 1.90673 1.90602 1.91159 1.85662 1.97865 1.90638 1.90767 1.90708 1.90604 1.85387 1.95526 1.90982 1.91643 1.90917 1.90159 1.86957 1.97807 1.90818 1.90814 1.90606 1.90553 1.85375 1.95862 1.88767 1.89256 1.92002 1.92121 1.88175 1.97164 1.90512 1.90503 1.91168 1.91233 1.85433 2.20104 2.07296 2.00638 1.94770 1.93638 1.93660 1.88136 1.88149 1.87751 2.23621 2.03007 2.01556 2.19236 1.98790 2.09887 2.10981 1.95763 2.21546 2.09236 2.18325 2.00606 2.07845 2.12003 2.08425 2.07830 2.11579 2.08883 2.15363 2.02986 2.09743 2.15174 2.03061 2.09722 1.94778 1.91478 1.94296 1.92065 1.89158 1.84318 1.93798 1.80311 1.93953 1.94255 1.90559 1.93387 1.93696 1.93845 1.80523 1.90751 1.94433 1.93005 0.00493 3.12250 0.32922 -2.88464 -1.26406 2.93517 0.86067 0.38841 -2.84463 -1.28907 0.83665 2.90734 -3.12213 -0.99174 1.03036 1.03020 -3.12259 -1.10049 -0.99190 1.13849 -3.12259 -3.12042 -0.99446 1.03102 -0.99046 1.13549 -3.12221 1.03206 -3.12517 -1.09968 -3.12980 1.02233 -0.99914 1.02275 -1.10831 -3.12978 -0.99925 -3.13030 1.13141 -3.09943 1.06331 -0.98403 1.05635 -1.06409 -3.11144 -0.97042 -3.09086 1.14498 -3.13281 -1.00216 1.02043 -1.00214 1.12850 -3.13208 1.01881 -3.13373 -1.11113 -3.12552 1.03656 -0.99958 -1.00471 -3.12581 1.12123 1.03372 -1.08738 -3.12352 -3.13392 -1.00265 1.01721 1.01744 -3.13447 -1.11461 -1.00253 1.12875 -3.13458 -1.79451 1.26230 0.30797 -2.91840 2.37918 -0.84719 -3.13790 1.04692 -1.03921 1.01769 -1.08068 3.11638 -1.00994 -3.10831 1.08875 -0.13781 2.94517 3.08575 -0.11446 0.13111 -3.03628 -3.08601 0.02979 -0.94978 2.28890 2.25001 -0.79449 -3.09224 -0.01271 -0.05343 3.02609 -0.06952 3.10424 -3.11975 0.05401 3.08700 -0.03042 0.00141 -3.11602 -0.21398 -2.34740 1.90202 2.86827 0.73485 -1.29892 -0.00693 -3.07359 3.10170 0.03505 0.04949 -2.99731 -3.11680 0.11958 0.03883 3.09202 3.11064 -0.11936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.008194 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.844468e-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 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 20 20 21 22 23 25 25 25 26 26 26 27 27 27 19 51 19 23 26 24 27 21 22 8 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 19 44 45 46 18 47 20 21 22 25 23 24 24 48 49 50 52 53 54 55 56 57 1.4074 0.9952 1.2558 1.3813 1.482 1.3816 1.4816 1.2777 1.2795 1.5458 1.545 1.1099 1.11 1.5453 1.1103 1.1102 1.545 1.11 1.1105 1.5456 1.1103 1.1103 1.5569 1.106 1.1084 1.5458 1.1103 1.1103 1.5159 1.1027 1.1063 1.5442 1.1093 1.1092 1.374 1.4982 1.1056 1.1066 1.1066 1.4749 1.0994 1.3804 1.5106 1.5069 1.5079 1.4831 1.4826 1.3988 1.1006 1.1035 1.107 1.1003 1.1007 1.1028 1.0998 1.1036 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 23 24 8 8 8 9 9 28 7 7 7 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 17 14 14 14 44 44 45 15 15 18 17 17 20 1 1 2 18 18 22 5 5 18 6 6 20 3 3 21 4 4 22 20 20 20 48 48 49 3 3 3 52 52 53 4 4 4 55 55 56 1 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 51 26 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 19 19 44 45 46 45 46 46 18 47 47 20 21 21 2 15 15 22 25 25 18 23 23 20 24 24 21 24 24 22 23 23 48 49 50 49 50 50 52 53 54 53 54 54 55 56 57 56 57 57 108.3503 122.7803 122.2891 113.261 109.2241 109.2975 109.3174 109.2481 106.2529 113.2724 109.2836 109.2659 109.2578 109.2804 106.2393 112.919 109.355 109.2463 109.2059 109.527 106.3765 113.3668 109.2281 109.3021 109.2683 109.2076 106.2194 112.0299 109.4222 109.8045 109.3907 108.9497 107.1176 113.3351 109.3301 109.3275 109.2094 109.1789 106.2125 112.2123 108.1574 108.4399 110.0082 110.0798 107.8176 112.9653 109.156 109.1508 109.531 109.5691 106.2451 126.1161 118.7647 114.9579 111.5947 110.9458 110.9586 107.7942 107.8022 107.5736 128.1253 116.3135 115.4841 125.6132 113.8986 120.2554 120.8851 112.161 126.9375 119.881 125.0924 114.9396 119.0859 121.4665 119.4211 119.08 121.2217 119.6834 123.3936 116.3048 120.1708 123.2837 116.349 120.1583 111.5994 109.7069 111.3248 110.0476 108.3768 105.6071 111.0358 103.3125 111.1264 111.3001 109.1858 110.7998 110.9762 111.0643 103.434 109.2959 111.4029 110.5809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51 51 26 26 23 23 23 27 27 24 24 24 9 9 9 28 28 28 29 29 29 8 8 8 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 40 40 41 41 12 12 12 42 42 42 43 43 43 13 13 19 19 13 13 17 17 15 15 47 47 17 17 21 21 17 17 20 20 18 18 25 25 18 18 18 22 22 22 5 5 18 18 6 6 20 20 3 3 21 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 19 19 23 23 26 26 26 24 24 27 27 27 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 2 15 21 24 52 53 54 22 23 55 56 57 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 19 17 19 17 19 44 45 46 44 45 46 44 45 46 18 47 18 47 1 2 1 2 20 21 20 21 22 25 22 25 5 23 5 23 6 24 6 24 48 49 50 48 49 50 3 24 3 24 4 23 4 23 4 22 4 0.2815 178.9097 18.907 -165.2538 -72.4784 168.1194 49.2619 22.253 -163.0044 -73.8836 47.9129 166.5524 -178.8935 -56.8305 59.0273 59.0178 -178.9192 -63.0614 -56.8406 65.2224 -178.9198 -178.788 -56.98 59.0712 -56.7514 65.0566 -178.8923 59.1316 -179.0604 -63.0093 -179.3335 58.566 -57.2572 58.589 -63.5115 -179.3346 -57.2624 -179.3629 64.8139 -177.5925 60.9115 -56.3908 60.5156 -60.9804 -178.2828 -55.6093 -177.1053 65.5923 -179.5071 -57.4296 58.4565 -57.429 64.6485 -179.4654 58.3639 -179.5586 -63.6725 -179.0641 59.4109 -57.2561 -57.55 -179.075 64.258 59.2426 -62.2824 -178.9493 -179.5642 -57.4517 58.2782 58.291 -179.5965 -63.8665 -57.4451 64.6675 -179.6026 -102.8399 72.2951 17.6191 -167.246 136.2931 -48.5719 -179.793 59.9794 -59.5465 58.3051 -61.9225 178.5516 -57.8703 -178.0979 62.3761 -7.9119 168.7271 176.7916 -6.5694 7.5669 -173.906 -176.7669 1.7602 -54.396 131.1707 128.9414 -45.4919 -177.1714 -0.742 -3.0646 173.3649 -3.9892 177.8554 -178.7509 3.0937 176.8505 -1.7636 0.072 -178.5421 -12.2561 -134.4942 108.9793 164.3299 42.0918 -74.4347 -0.3862 -176.0715 177.7239 2.0386 2.8686 -171.6821 -178.5477 6.9016 2.2075 177.125 178.1895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.22109999999975 AuxInfo=1/0/N:16,25,27,26,14,12,10,8,7,9,11,13,17,20,15,18,22,21,24,23,19,6,5,1,2,4,3/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1,25.1/rA:57OO1OOO1O1CCCCCCCCC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s1s2s15;s18;s5s18;s6s20;s3s21;s4s22s23;s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s25;s25;s25;s1;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2457320 0.0600750 0.0524909 -18.77668 -10.04746 -10.00964 -10.00502 -9.98464 -9.98390 -9.94673 -9.94408 -9.94357 -9.94338 -9.94021 -9.92226 -9.91119 -9.89892 -9.89307 -9.89100 -9.88466 -9.88188 -9.88096 -9.88038 -9.87994 -9.87224 -1.05132 -1.01691 -1.00281 -0.98771 -0.97879 -0.96379 -0.80878 -0.77305 -0.74334 -0.73359 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -1.4604 0.3808 2.1118 2.5957 -155.1428 -156.3133 -175.2917 0.9762 -2.3671 20.1616 7.1065 5.9360 -13.0424 0.9762 -2.3671 20.1616 223.8759 70.7761 9.1438 48.5094 37.8010 -15.1122 -1.0220 8.0646 17.4720 22.4800 -21097.6136 -3450.1274 -1251.4350 -238.3685 -175.1704 -295.5769 303.1757 19.8014 14.6659 -4406.6338 -3928.0912 -998.5661 155.7468 -118.1821 -8.4209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:16,25,27,26,14,12,10,8,7,9,11,13,17,20,15,18,22,21,24,23,19,6,5,1,2,4,3/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1,25.1/rA:57OO1OOO1O1CCCCCCCCC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s1s2s15;s18;s5s18;s6s20;s3s21;s4s22s23;s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s25;s25;s25;s1;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824252 0.0680381 0.0578801 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= 306 306 306 307 307 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 24753 NPrTT= 124908 LenC2= 18034 LenP2D= 53238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.92D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 308 308 308 308 308 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1267.19064037702 -1267.39789732820 -0.207256951184 -1267.58098521877 -0.183087890566 -1265.83658504826 1.744400170506 -1267.63035671679 -1.793771668528 -1267.74490565969 -0.114548942905 -1267.77690609798 -0.032000438286 -1267.83157092571 -0.054664827729 -1267.83588245032 -0.004311524614 -1267.83760815419 -0.001725703868 -1267.83773315123 -0.000124997041 -1267.83774313867 -0.000009987442 -1267.83813782554 -0.000394686869 -1267.83814331853 -0.000005492986 -1267.83813967459 0.000003643936 -1267.83814387135 -0.000004196762 -1267.83814404031 -0.000000168962 -1267.83814404603 -0.000000005713 -1267.83814404684 -0.000000000814 -1267.83814404689 -0.000000000050 -1267.83814404682 0.000000000067 -1267.83814405 21 1.263703662405e+03 -7.769377225276e+03 2.833172618427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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. -5.74584513e-01 1.49806883e-01 8.30861175e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.005407217 0.007486148 0.032913138 -0.015149320 0.019765869 -0.037967443 -0.024033179 -0.012037963 -0.015975947 0.020817181 0.017647420 0.014985235 0.008438404 0.038657601 -0.040226163 -0.010520565 -0.039809821 0.041537762 -0.004128015 0.004133661 -0.003825425 0.004814761 -0.002837603 0.004989491 -0.000457159 -0.002404483 0.000053896 0.007684453 0.001706425 0.001468466 -0.005358492 0.003067745 -0.011138313 0.001738567 0.008187281 -0.004786527 -0.022748198 0.016240648 -0.018167568 0.001092858 -0.004650049 0.003142503 -0.010205715 -0.003880865 0.007274530 -0.006348977 -0.000663199 -0.001711248 0.011577690 0.010851208 -0.003136948 0.005148616 0.001424053 -0.015834821 0.003244031 -0.028546653 0.007497384 -0.011840072 -0.024483158 0.027316542 -0.005617332 -0.019759883 0.031765488 0.001805855 0.033209985 -0.030112388 0.002694545 0.011879610 -0.016550548 -0.004901477 -0.015471003 0.020812411 0.029439597 -0.001917990 0.024609173 0.035625230 0.009938485 0.000324946 -0.008262458 -0.032648043 -0.014969873 -0.003283310 0.007872325 0.001662848 0.001447175 0.002357783 -0.008138981 0.002982050 -0.007953147 -0.002077827 -0.000902467 -0.002437438 0.008613181 -0.000683159 -0.001843813 0.009036309 0.003741296 -0.008183397 -0.001660648 -0.000608264 0.001355650 -0.008317575 -0.003556546 0.007419930 0.001810063 -0.002445824 0.007293063 0.001228786 -0.001141128 0.002244572 -0.006676232 0.002303522 -0.007585831 -0.001874546 -0.000740971 -0.001480726 0.007938329 0.007023763 -0.004476602 0.004279602 0.004683977 -0.005306222 0.006981019 -0.001164276 0.007874097 0.001497637 0.001510224 0.002040192 -0.007596043 -0.008008813 -0.000992983 -0.001846976 -0.001148184 -0.001397146 0.007061500 0.001464952 -0.007075171 -0.001656414 0.002170207 0.003707666 -0.006138358 -0.007499857 0.004822872 -0.008752886 0.005242373 -0.009628175 0.001739802 -0.005251986 0.001640000 -0.000704408 -0.004236407 0.012867196 -0.002015369 -0.000115088 0.007897938 0.001857798 0.001484699 -0.001411359 -0.004966692 0.001812684 -0.003122987 0.007565948 -0.007679080 -0.000977268 0.002467319 -0.001218835 0.002560898 -0.007846085 0.003859226 -0.003167347 0.002241142 0.041537762 0.012677930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1267.89984821772 -1267.89983222155 0.000015996171 -1267.90006922827 -0.000237006724 -1267.90002597543 0.000043252839 -1267.90007420583 -0.000048230399 -1267.90007252191 0.000001683922 -1267.90007454830 -0.000002026394 -1267.90007498313 -0.000000434831 -1267.90007498496 -0.000000001832 -1267.90007498514 -0.000000000180 -1267.90007498512 0.000000000025 -1267.90007498518 -0.000000000060 -1267.90007499 12 1.261698866113e+03 -7.721118939220e+03 2.810708219706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814276 -18.809338 -18.807936 -18.775608 -18.774317 -18.766960 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-0.034233 0.010921 0.020017 0.035262 0.047993 0.073698 0.078126 0.085439 0.087023 0.090964 0.092784 0.096236 0.102864 0.110439 0.111624 0.121091 0.126577 0.128647 0.137186 0.140302 0.142752 0.146702 0.149655 0.154831 0.158124 0.162771 0.167390 0.168728 0.171033 0.171473 0.173563 0.174773 0.176218 0.177163 0.180205 0.184287 0.185483 0.189050 0.193401 0.194515 0.196692 0.200721 0.205518 0.207456 0.216646 0.218041 0.224517 0.228298 0.232131 0.236182 0.238825 0.239486 0.243063 0.245705 0.251145 0.255503 0.261777 0.265272 0.268971 0.274533 0.278859 0.279202 0.280602 0.287023 0.296184 0.300716 0.302953 0.304208 0.307005 0.308943 0.311152 0.318689 0.327721 0.329821 0.332914 0.334028 0.343048 0.347047 0.360927 0.363505 0.370564 0.373125 0.374082 0.379264 0.383499 0.395024 0.399116 0.406065 0.410755 0.418309 0.422583 0.428027 0.441989 0.447360 0.450918 0.455607 0.462699 0.472928 0.478788 0.487442 0.490916 0.495886 0.498423 0.503897 0.508150 0.514247 0.521810 0.524305 0.530957 0.535353 0.550706 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41.465506 41.521851 41.524868 41.533354 41.545702 41.575712 29.116050 29.116367 29.116399 29.116761 29.116927 29.117028 15.956476 15.954594 15.954709 15.954151 15.954284 15.953759 15.952823 15.958474 15.958510 15.954811 15.953259 15.956122 15.954992 15.957693 15.958058 15.958072 15.958933 15.958130 15.958209 15.958217 15.957731 2.503841 2.443327 2.547468 2.660905 2.725165 2.848462 1.613450 1.580656 1.574837 1.422890 1.394619 1.478960 1.554387 1.664252 1.519676 1.536446 1.817893 1.628513 1.621304 1.566096 1.598041 1.721020 1.346058 1.202305 1.225123 1.752105 1.349044 1.807310 1.779882 1.242478 1.290958 1.201910 1.296743 1.793735 1.319539 1.097070 1.550277 1.422839 1.377857 1.442648 1.035960 1.924497 1.301031 1.320537 1.349222 1.314605 1.293756 1.419224 1.431890 1.161182 1.557801 1.729633 1.593805 1.162280 1.406606 1.493430 2.065367 1.413593 1.199235 1.269022 1.688186 2.034990 1.276264 2.063961 1.596638 1.175495 1.108573 1.737057 1.045303 1.530426 2.226486 1.817518 2.315597 2.396703 2.091934 2.058890 1.862800 1.839000 2.104278 2.143589 2.062573 1.574052 2.120053 1.951391 1.146995 1.068703 1.127549 0.988469 1.127837 1.666336 1.108360 1.407655 1.172968 1.206914 1.504035 1.430784 1.271209 1.358675 1.461895 1.201817 1.050208 2.059788 1.479031 1.306897 1.222577 1.647683 1.429188 1.279355 1.280195 1.229271 1.251369 1.179312 0.850360 1.424375 1.462044 1.274489 1.484103 1.496248 1.167952 1.299482 1.555649 1.764607 1.452751 1.255937 1.578935 1.303168 1.353616 1.417087 1.580239 1.526487 1.652733 1.461572 1.835048 1.409895 1.503586 1.748909 1.529231 1.583765 1.762819 1.756094 1.277169 1.658172 1.566427 1.593226 1.787171 1.423854 1.392489 1.503815 1.400874 1.904557 1.843976 1.752969 1.480569 1.917502 1.941016 1.913877 1.790001 1.707147 1.917230 1.745890 1.870379 1.611885 1.900890 1.605526 1.774130 1.857721 2.316001 2.265332 2.583754 2.296955 1.920391 2.448325 2.346908 2.072570 1.989967 1.919235 2.053981 1.990573 2.352764 2.191419 2.494891 2.110148 2.027979 2.424874 2.463872 2.289390 2.445332 2.251693 2.471475 1.279777 1.996170 2.408053 1.825439 2.204840 2.370305 2.287836 2.163999 2.296940 2.261120 2.397214 2.400091 2.357928 2.513804 2.548921 2.512834 2.515044 2.465640 2.569280 2.480916 2.599050 2.354114 2.684993 2.937660 2.774747 3.051463 2.530772 2.901938 2.875049 2.566335 2.873555 2.884851 2.688580 3.002543 2.834498 2.847559 3.123955 2.840974 2.574943 2.958032 2.783869 3.030086 2.976231 2.877236 2.812419 2.800947 2.606972 2.615496 2.714114 2.810533 2.694541 2.678155 2.581842 2.661499 2.638184 2.790648 2.828260 2.912117 2.876549 2.742868 2.839932 2.688107 2.636663 2.770657 2.645661 2.569129 2.722515 2.627616 2.769880 2.907622 2.993069 2.706336 2.821802 2.750405 2.821240 3.083952 2.959182 2.913312 2.868660 2.873210 2.869690 4.874122 5.165536 5.270338 5.192964 5.319341 5.450633 57.415321 57.410581 57.395838 57.415188 57.390815 57.400290 57.408759 57.413909 57.408921 57.406837 57.395472 57.402578 57.397556 57.395047 57.384487 57.380107 57.374177 57.385957 57.386219 57.399869 57.389403 105.852356 105.843949 105.842932 105.843707 105.841047 105.837613 1.261698866113D+03 PT21943.300S 2017-07-15T22:41:32.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13231 0.85940 0.95500 0.86174 1.24974 1.05530 1.16958 0.48930 0.24891 0.36531 1.13250 0.85916 0.97663 0.84993 1.02310 1.25086 1.11784 0.33830 0.38459 0.26395 1.13222 0.85950 0.93788 0.89715 0.98142 1.32366 1.16492 0.13470 0.43056 0.36312 1.13222 0.85950 0.93780 0.89617 1.19775 0.98126 1.29155 0.38651 0.13998 0.40080 1.13250 0.85913 0.97980 0.85201 1.14997 1.15867 1.07121 0.35871 0.29925 0.25638 1.13249 0.85914 0.97867 0.84964 1.15107 1.15414 1.07775 0.36280 0.28916 0.27356 1.17426 0.81419 0.72448 0.60818 0.86880 0.89390 0.91130 0.06561 0.14181 0.18933 1.17426 0.81419 0.72450 0.60500 0.87255 0.88910 0.91132 0.06491 0.15066 0.18519 1.17426 0.81417 0.72367 0.61182 0.87492 0.89012 0.90973 0.06338 0.14734 0.16798 1.17427 0.81420 0.72535 0.60292 0.86961 0.89339 0.91066 0.06178 0.14357 0.18764 1.17424 0.81412 0.72031 0.63677 0.85887 0.89714 0.92348 0.05842 0.13616 0.21059 1.17427 0.81421 0.72658 0.59635 0.87224 0.89112 0.90933 0.05262 0.14655 0.18003 1.17421 0.81402 0.72398 0.67237 0.87578 0.89682 0.92724 0.09765 0.15260 0.17111 1.17426 0.81426 0.72615 0.58865 0.86825 0.89492 0.91177 0.07001 0.13431 0.18574 1.17436 0.81382 0.75914 0.38293 0.93561 0.88108 0.77632 -0.12127 -0.16496 0.16507 1.17422 0.81433 0.72666 0.66920 0.90529 0.89847 0.91907 0.19198 0.18010 0.22436 1.17428 0.81388 0.74710 0.57426 0.93297 0.92352 0.80003 0.05914 0.15533 0.23670 1.17431 0.81365 0.75453 0.46503 0.85081 0.90377 0.87554 0.04096 -0.05349 -0.11262 1.17453 0.81372 0.80514 0.28881 0.75635 0.91017 0.81767 0.19822 0.16527 0.08291 1.17441 0.81363 0.75556 0.45054 0.82495 0.87639 0.87686 0.10615 -0.02892 -0.05797 1.17449 0.81360 0.78782 0.36011 0.82648 0.86207 0.83503 0.17416 0.17081 0.11134 1.17448 0.81362 0.78664 0.36206 0.82908 0.87213 0.82671 0.15159 0.11265 0.15067 1.17435 0.81365 0.76435 0.36553 0.82883 0.92276 0.82096 0.08312 0.10869 0.04969 1.17436 0.81365 0.76669 0.34850 0.82933 0.82964 0.91154 0.13660 0.03127 0.09568 1.17413 0.81419 0.72191 0.74391 0.91077 0.95030 0.89647 0.19217 0.23515 0.20283 1.17427 0.81430 0.74678 0.67590 0.75861 0.94701 0.96749 0.08237 0.17221 0.20786 1.17427 0.81431 0.74680 0.67568 0.92862 0.83331 0.91117 0.18369 0.12327 0.15543 0.51895 0.28563 0.51869 0.28034 0.51935 0.28311 0.51920 0.28965 0.51918 0.28796 0.51912 0.28675 0.51908 0.28284 0.51899 0.28714 0.52022 0.27521 0.51698 0.25537 0.51891 0.28505 0.51887 0.28762 0.51699 0.25564 0.51585 0.25229 0.51954 0.27946 0.51949 0.27783 0.51631 0.26582 0.51569 0.27265 0.51575 0.27198 0.51447 0.22215 0.51415 0.23861 0.50919 0.21504 0.51105 0.22965 0.47777 0.13786 0.51742 0.25223 0.51666 0.24482 0.51687 0.24766 0.51743 0.25170 0.51680 0.24756 0.51678 0.24490 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O O O C C C C C C C C C C C C C C C C C C C C C 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 -0.386593 -0.196866 -0.225121 -0.223541 -0.117632 -0.128428 -0.391853 -0.391670 -0.377370 -0.383377 -0.430115 -0.363318 -0.505772 -0.368322 0.397896 -0.703682 -0.417205 0.287526 -0.012794 0.208407 -0.115917 -0.079634 0.068058 0.062735 -0.841839 -0.546787 -0.546541 0.195422 0.200965 0.197548 0.191151 0.192856 0.194125 0.198087 0.193869 0.204572 0.227644 0.196042 0.193511 0.227374 0.231866 0.200999 0.202674 0.217878 0.211666 0.212272 0.263379 0.247234 0.275767 0.259303 0.384378 0.230345 0.238524 0.235471 0.230874 0.235643 0.238321 0.00000 -18.76696 -10.03966 -10.01217 -10.00952 -9.98913 -9.98832 -9.95380 -9.95057 -9.95036 -9.95030 -9.94168 -9.93175 -9.90571 -9.90409 -9.89332 -9.88988 -9.88680 -9.88589 -9.88549 -9.88420 -9.88361 -9.87762 -1.01836 -0.99782 -0.98067 -0.96214 -0.95685 -0.93658 -0.79519 -0.76040 -0.73451 -0.72642 -0.70973 -0.68743 -0.67415 -0.66328 -0.65381 -0.63893 -0.61116 -0.60558 -0.59941 -0.56016 -0.55372 -0.53769 -0.52326 -0.51184 -0.50737 -0.49878 -0.49471 -0.46735 -0.46283 -0.44922 -0.43214 -0.43113 -0.42261 -0.41154 -0.41018 -0.40788 -0.40571 -0.40176 -0.39684 -0.39592 -0.38567 -0.38071 -0.37915 -0.37512 -0.37128 -0.36792 -0.36173 -0.36010 -0.35563 -0.35326 -0.35068 -0.34568 -0.33645 -0.32589 -0.32479 -0.32396 -0.30801 -0.30745 -0.30021 -0.29796 -0.28757 -0.28574 -0.28420 -0.28025 -0.27891 -0.27616 -0.27374 -0.27125 -0.27021 -0.25760 -0.23696 -0.23508 -0.22530 -0.22093 -0.19375 -0.15710 -0.09957 -0.03949 -0.03423 0.01092 0.02002 0.03526 0.04799 0.07370 0.07813 0.08544 0.08702 0.09096 0.09278 0.09624 0.10286 0.11044 0.11162 0.12109 0.12658 0.12865 0.13719 0.14030 0.14275 0.14670 0.14965 0.15483 0.15812 0.16277 0.16739 0.16873 0.17103 0.17147 0.17356 0.17477 0.17622 0.17716 0.18020 0.18429 0.18548 0.18905 0.19340 0.19451 0.19669 0.20072 0.20552 0.20746 0.21665 0.21804 0.22452 0.22830 0.23213 0.23618 0.23882 0.23949 0.24306 0.24571 0.25114 0.25550 0.26178 0.26527 0.26897 0.27453 0.27886 0.27920 0.28060 0.28702 0.29618 0.30072 0.30295 0.30421 0.30701 0.30894 0.31115 0.31869 0.32772 0.32982 0.33291 0.33403 0.34305 0.34705 0.36093 0.36350 0.37056 0.37312 0.37408 0.37926 0.38350 0.39502 0.39912 0.40607 0.41076 0.41831 0.42258 0.42803 0.44199 0.44736 0.45092 0.45561 0.46270 0.47293 0.47879 0.48744 0.49092 0.49589 0.49842 0.50390 0.50815 0.51425 0.52181 0.52431 0.53096 0.53535 0.55071 0.55256 0.56132 0.57153 0.57694 0.58429 0.60115 0.60755 0.61415 0.62951 0.66622 0.68221 0.69246 0.71176 0.73491 0.74368 0.75225 0.76595 0.76957 0.78744 0.79190 0.79539 0.80615 0.82395 0.83649 0.83970 0.84379 0.85243 0.85690 0.87636 0.87802 0.89712 0.90608 0.91044 0.93149 0.93311 0.95943 0.96226 0.97340 0.97862 0.98345 0.98738 1.00506 1.01266 1.02154 1.03171 1.04234 1.04293 1.04779 1.05657 1.06863 1.07552 1.08149 1.08566 1.08988 1.09473 1.09647 1.10907 1.11487 1.12105 1.12653 1.13996 1.14740 1.15585 1.15928 1.16916 1.17896 1.18892 1.19140 1.19827 1.21383 1.22814 1.23411 1.26376 1.30949 1.31953 1.36032 1.38290 1.39680 1.41784 1.47987 1.55157 1.60042 1.65737 1.69287 1.73442 1.75451 1.79517 22.27967 22.42615 22.49691 22.50092 22.51246 22.53175 22.55302 22.55827 22.58015 22.59129 22.59962 22.62062 22.63080 22.65275 22.67213 22.68749 22.69083 22.69311 22.69762 22.72944 22.76585 41.46551 41.52185 41.52487 41.53335 41.54570 41.57571 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13237 0.85936 0.95297 0.89604 1.12516 1.08104 1.23687 0.36497 0.29256 0.49061 1.13254 0.85915 0.97625 0.85711 1.15277 1.17110 1.04982 0.35763 0.31597 0.36983 1.13231 0.85938 0.94589 0.89512 1.24455 1.18143 1.00409 0.42092 0.36117 0.18542 1.13231 0.85939 0.94571 0.89557 1.22843 0.97162 1.23044 0.42725 0.15620 0.38399 1.13256 0.85910 0.97763 0.87881 1.04804 1.14649 1.15964 0.37073 0.32257 0.29924 1.13256 0.85911 0.97636 0.87955 1.02346 1.18063 1.15093 0.37043 0.33278 0.30664 1.17431 0.81421 0.72335 0.62125 0.87022 0.90015 0.88139 0.08614 0.17038 0.14647 1.17431 0.81421 0.72359 0.61888 0.87132 0.89746 0.88202 0.08462 0.16988 0.14668 1.17431 0.81421 0.72372 0.62082 0.87097 0.89578 0.88555 0.07425 0.16625 0.14393 1.17431 0.81422 0.72385 0.61801 0.87143 0.89909 0.88067 0.08110 0.16386 0.14628 1.17431 0.81416 0.72333 0.63745 0.85947 0.91510 0.87553 0.08309 0.19016 0.13695 1.17432 0.81423 0.72484 0.61199 0.87091 0.89783 0.88029 0.07623 0.16493 0.13805 1.17424 0.81410 0.71912 0.70348 0.87269 0.90714 0.90258 0.08629 0.15858 0.15826 1.17431 0.81428 0.72448 0.60706 0.86664 0.89933 0.88272 0.07875 0.15705 0.15212 1.17443 0.81387 0.75633 0.42722 0.91271 0.86646 0.78850 -0.10888 -0.09203 0.16199 1.17427 0.81436 0.72496 0.68421 0.88798 0.89962 0.91081 0.17791 0.20215 0.22029 1.17439 0.81385 0.75046 0.63179 0.91105 0.92070 0.76615 0.10864 0.10065 0.20000 1.17437 0.81371 0.75025 0.51542 0.80122 0.89479 0.89636 0.15887 -0.06452 -0.13510 1.17465 0.81380 0.80465 0.27340 0.77110 0.92866 0.73505 0.11530 0.15321 0.16498 1.17446 0.81370 0.75628 0.47050 0.76560 0.86804 0.91770 0.16423 -0.06257 -0.11307 1.17456 0.81369 0.78429 0.39118 0.75453 0.85753 0.87754 0.17325 0.14130 0.08974 1.17455 0.81371 0.78279 0.39211 0.75422 0.87101 0.86875 0.17779 0.08851 0.10550 1.17437 0.81383 0.76393 0.36608 0.83886 0.91897 0.79276 0.16565 0.13457 -0.04061 1.17437 0.81384 0.76504 0.35626 0.83133 0.79759 0.92137 0.19743 -0.00917 0.08750 1.17416 0.81428 0.72207 0.74182 0.93138 0.94547 0.86790 0.22203 0.22167 0.15640 1.17439 0.81428 0.75412 0.68344 0.95898 0.87132 0.79031 0.19257 0.13524 0.12022 1.17439 0.81429 0.75374 0.68299 0.97156 0.74137 0.90837 0.19767 0.09846 0.15363 0.51381 0.28935 0.51379 0.28967 0.51384 0.29418 0.51381 0.29288 0.51361 0.28959 0.51423 0.29223 0.51365 0.29604 0.51366 0.29608 0.51340 0.25576 0.51330 0.27547 0.51357 0.29873 0.51355 0.29870 0.51639 0.26264 0.50887 0.26732 0.51418 0.29087 0.51420 0.29057 0.51141 0.27319 0.51095 0.27941 0.51095 0.27946 0.50327 0.21664 0.50939 0.24828 0.50396 0.23217 0.50414 0.25441 0.47293 0.14514 0.50999 0.23696 0.51356 0.25438 0.51118 0.25522 0.50977 0.23373 0.51176 0.26138 0.51358 0.25354 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O O O C C C C C C C C C C C C C C C C C C C C C 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 -0.431934 -0.242159 -0.230280 -0.230905 -0.194806 -0.212447 -0.387872 -0.382972 -0.369779 -0.372821 -0.409552 -0.353614 -0.496482 -0.356750 0.299389 -0.696554 -0.377681 0.194627 0.065186 0.245124 -0.057607 -0.028951 0.071591 0.064431 -0.797171 -0.494863 -0.496468 0.196845 0.196547 0.191977 0.193307 0.196803 0.193539 0.190319 0.190254 0.230838 0.211233 0.187706 0.187744 0.220975 0.223806 0.194947 0.195227 0.215403 0.209639 0.209591 0.280091 0.242328 0.263870 0.241454 0.381930 0.253047 0.232064 0.233603 0.256493 0.226864 0.232874 0.00000 -6.40026329e-01 -5.39232027e-01 2.42376122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6268 -1.3706 0.6161 2.2146 -161.1626 -163.3647 -159.9510 -9.3616 -5.0757 6.2112 0.3302 -1.8720 1.5418 -9.3616 -5.0757 6.2112 181.5333 -30.9848 -72.7009 6.9289 29.0532 -42.7349 67.3683 30.0355 17.6036 -6.5771 -18483.7867 -4497.7576 -2210.2875 -294.8011 -576.2865 -760.7944 -297.2924 -598.2563 -340.8938 -3879.1122 -3332.5725 -1233.3909 -147.8527 -139.1551 -26.1206 0 -1267.900075 3.977E-9 1.061E-5 0.2454742,-1.3917711,1.1462969,-6.9601519,-3.7736855,4.6179011 C01 [X(C21H30O6)] -0.6400263 -0.539232 0.2423761 @ -0.000006547 0.000006012 0.000003335 0.000014410 0.000009872 0.000007613 0.000011958 0.000017546 -0.000032199 0.000016499 -0.000032578 0.000021307 0.000001342 -0.000013143 0.000013542 -0.000010196 0.000003184 0.000010982 0.000001976 0.000001197 -0.000003545 -0.000000071 0.000000002 -0.000003715 0.000003692 -0.000003036 -0.000000645 -0.000001699 -0.000001176 -0.000004948 -0.000008186 -0.000008799 -0.000007387 0.000003578 0.000002725 -0.000004070 0.000020594 -0.000021538 -0.000003704 -0.000000308 -0.000001547 -0.000007745 0.000015853 0.000037479 -0.000000785 0.000002020 0.000003959 -0.000007220 -0.000022504 -0.000006817 0.000007804 -0.000005646 0.000000546 -0.000004790 -0.000005604 -0.000036707 -0.000005599 0.000006129 0.000004295 0.000003076 0.000018284 0.000023591 -0.000014406 -0.000000082 -0.000016198 -0.000005588 -0.000028936 -0.000014332 0.000019734 -0.000003316 0.000032052 0.000012260 -0.000017168 0.000004161 -0.000001006 0.000001573 -0.000036541 0.000039141 0.000001778 0.000020914 -0.000029235 -0.000000010 0.000001083 -0.000002506 0.000000295 0.000000562 -0.000001278 0.000000547 0.000001742 -0.000003308 -0.000001971 0.000000656 -0.000002559 -0.000003715 0.000000930 -0.000001399 0.000000547 0.000001572 -0.000000396 0.000000982 0.000001163 -0.000003493 0.000002167 0.000002457 -0.000004408 0.000003777 0.000000385 0.000003705 -0.000001909 -0.000000494 -0.000000726 -0.000000505 0.000001582 -0.000005102 -0.000001318 0.000001300 -0.000006357 -0.000005792 0.000004106 0.000005354 -0.000007296 0.000003229 0.000004747 0.000001684 0.000002772 -0.000006057 0.000001213 0.000001165 -0.000005400 0.000000869 0.000001048 -0.000008665 -0.000000649 0.000001561 -0.000008533 -0.000000462 0.000000791 -0.000006642 0.000006691 -0.000000106 0.000003852 0.000001689 -0.000004048 0.000004102 -0.000002922 0.000001156 0.000008304 -0.000000716 -0.000003257 0.000000085 0.000001655 0.000002414 -0.000000398 -0.000000520 0.000008121 0.000002505 0.000000874 -0.000001190 0.000003793 0.000000227 0.000004555 0.000001499 -0.000003863 -0.000006938 0.000011618 -0.000001704 -0.000002209 0.000009304 0.000000710 -0.000001232 0.000006151 348.22109999999975 AuxInfo=1/0/N:16,25,27,26,14,12,10,8,7,9,11,13,17,20,15,18,22,21,24,23,19,6,5,1,2,4,3/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1,25.1/rA:57OO1OOO1O1CCCCCCCCC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s1s2s15;s18;s5s18;s6s20;s3s21;s4s22s23;s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s25;s25;s25;s1;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000131939 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H30O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.22109999999975 0 1 AuxInfo=1/0/N:16,25,27,26,14,12,10,8,7,9,11,13,17,20,15,18,22,21,24,23,19,6,5,1,2,4,3/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1,25.1/rA:57OO1OOO1O1CCCCCCCCC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s1s2s15;s18;s5s18;s6s20;s3s21;s4s22s23;s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s25;s25;s25;s1;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16902.inp" -scrdir="/scratch/" chk=000131939-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 000131939 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000052 0.084507 0.022858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.859010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2380.8117684087 330 768 330 102 102 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 57 57 57 1.00e+00 60 F C21H30O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.22109999999975 AuxInfo=1/0/N:16,25,27,26,14,12,10,8,7,9,11,13,17,20,15,18,22,21,24,23,19,6,5,1,2,4,3/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1,25.1/rA:57OO1OOO1O1CCCCCCCCC3CC3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s1s2s15;s18;s5s18;s6s20;s3s21;s4s22s23;s20;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s25;s25;s25;s1;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824252 0.0680381 0.0578801 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= 24753 NPrTT= 124908 LenC2= 18034 LenP2D= 53238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.92D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 308 308 308 308 308 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1267.27890020776 -1267.46292524834 -0.184025040584 -1267.60340755212 -0.140482303778 -1266.49876401536 1.104643536765 -1267.81442177197 -1.315657756619 -1267.85547431556 -0.041052543586 -1267.88688620660 -0.031411891043 -1267.89720711458 -0.010320907978 -1267.90003468253 -0.002827567954 -1267.90012152091 -0.000086838375 -1267.90014513642 -0.000023615507 -1267.90004528285 0.000099853568 -1267.90004833794 -0.000003055092 -1267.90004531330 0.000003024645 -1267.90005004493 -0.000004731638 -1267.90005061707 -0.000000572135 -1267.90005066362 -0.000000046554 -1267.90005066658 -0.000000002956 -1267.90005066665 -0.000000000066 -1267.90005066668 -0.000000000036 -1267.90005067 20 1.261699130713e+03 -7.721119428182e+03 2.810708478393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 939524096 MDV= 939300091 LenX= 939300091 LenY= 939190750 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523192 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= 580000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 1.33D+03 2.29D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 5.37D+02 3.14D+00. 171 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 1.72D+00 9.28D-02. 171 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 1.26D-03 2.21D-03. 96 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 1.35D-07 2.51D-05. 6 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 1.41D-11 3.81D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 5.17D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 789 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.851 46.826 293.878 -9.631 27.566 269.634 394.247 116.828 574.210 -2.805 221.957 831.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8817.100S 2017-07-15T23:18:31.000+02:00 -18.81428 -18.80934 -18.80794 -18.77561 -18.77432 -18.76696 -10.03966 -10.01216 -10.00951 -9.98912 -9.98831 -9.95381 -9.95057 -9.95036 -9.95030 -9.94169 -9.93176 -9.90572 -9.90408 -9.89331 -9.88987 -9.88679 -9.88588 -9.88548 -9.88420 -9.88360 -9.87762 -1.01836 -0.99782 -0.98067 -0.96214 -0.95685 -0.93659 -0.79520 -0.76040 -0.73451 -0.72642 -0.70973 -0.68743 -0.67415 -0.66328 -0.65381 -0.63893 -0.61116 -0.60558 -0.59941 -0.56016 -0.55372 -0.53769 -0.52326 -0.51183 -0.50737 -0.49878 -0.49471 -0.46735 -0.46283 -0.44922 -0.43213 -0.43113 -0.42261 -0.41154 -0.41018 -0.40787 -0.40571 -0.40176 -0.39684 -0.39592 -0.38567 -0.38071 -0.37915 -0.37512 -0.37128 -0.36791 -0.36173 -0.36010 -0.35563 -0.35325 -0.35068 -0.34568 -0.33645 -0.32589 -0.32479 -0.32396 -0.30801 -0.30745 -0.30020 -0.29795 -0.28757 -0.28574 -0.28420 -0.28025 -0.27891 -0.27616 -0.27374 -0.27125 -0.27021 -0.25760 -0.23696 -0.23508 -0.22531 -0.22093 -0.19374 -0.15710 -0.09956 -0.03949 -0.03423 0.01092 0.02001 0.03526 0.04799 0.07370 0.07813 0.08544 0.08703 0.09097 0.09278 0.09625 0.10287 0.11044 0.11163 0.12110 0.12658 0.12866 0.13719 0.14030 0.14276 0.14670 0.14966 0.15483 0.15813 0.16277 0.16739 0.16873 0.17104 0.17148 0.17357 0.17478 0.17622 0.17717 0.18021 0.18429 0.18548 0.18906 0.19341 0.19452 0.19670 0.20073 0.20552 0.20746 0.21665 0.21805 0.22453 0.22830 0.23214 0.23619 0.23882 0.23949 0.24307 0.24570 0.25114 0.25551 0.26178 0.26528 0.26897 0.27457 0.27886 0.27922 0.28061 0.28703 0.29619 0.30075 0.30296 0.30423 0.30702 0.30896 0.31116 0.31868 0.32773 0.32982 0.33292 0.33404 0.34303 0.34706 0.36095 0.36353 0.37059 0.37313 0.37409 0.37928 0.38348 0.39499 0.39912 0.40605 0.41077 0.41832 0.42259 0.42804 0.44198 0.44733 0.45094 0.45560 0.46268 0.47292 0.47879 0.48744 0.49092 0.49590 0.49843 0.50390 0.50816 0.51426 0.52179 0.52430 0.53096 0.53534 0.55072 0.55255 0.56132 0.57153 0.57692 0.58430 0.60115 0.60755 0.61414 0.62949 0.66620 0.68220 0.69245 0.71176 0.73490 0.74370 0.75223 0.76595 0.76955 0.78744 0.79188 0.79538 0.80612 0.82397 0.83647 0.83969 0.84381 0.85241 0.85688 0.87635 0.87801 0.89712 0.90607 0.91045 0.93150 0.93312 0.95942 0.96227 0.97340 0.97862 0.98345 0.98739 1.00505 1.01268 1.02152 1.03171 1.04234 1.04293 1.04779 1.05657 1.06862 1.07552 1.08149 1.08566 1.08989 1.09474 1.09646 1.10908 1.11483 1.12103 1.12654 1.13994 1.14741 1.15585 1.15927 1.16916 1.17896 1.18892 1.19140 1.19829 1.21384 1.22816 1.23411 1.26377 1.30949 1.31954 1.36031 1.38290 1.39680 1.41784 1.47987 1.55158 1.60041 1.65737 1.69286 1.73443 1.75449 1.79515 22.27967 22.42615 22.49691 22.50093 22.51245 22.53174 22.55303 22.55828 22.58016 22.59130 22.59963 22.62063 22.63081 22.65276 22.67214 22.68750 22.69083 22.69311 22.69763 22.72943 22.76585 41.46550 41.52185 41.52487 41.53335 41.54570 41.57571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O O O C C C C C C C C C C C C C C C C C C C C C 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 -0.431902 -0.242150 -0.230322 -0.230851 -0.194785 -0.212443 -0.387825 -0.382889 -0.369689 -0.372755 -0.409456 -0.353521 -0.496573 -0.356781 0.299154 -0.696436 -0.377680 0.194330 0.065177 0.245514 -0.057848 -0.028707 0.071779 0.064168 -0.797104 -0.494845 -0.496427 0.196828 0.196517 0.191945 0.193265 0.196765 0.193516 0.190282 0.190227 0.230852 0.211188 0.187670 0.187702 0.221015 0.223864 0.194945 0.195218 0.215378 0.209599 0.209552 0.280095 0.242323 0.263852 0.241429 0.381922 0.253047 0.232059 0.233600 0.256488 0.226856 0.232868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.049979 -0.242150 -0.230322 -0.230851 -0.194785 -0.212443 0.005520 0.002320 0.020591 0.007754 0.032584 0.021851 -0.051693 0.033383 0.299154 -0.061907 -0.097585 0.194330 0.065177 0.245514 -0.057848 -0.028707 0.071779 0.064168 -0.049501 0.223862 0.219786 0.00000 6.37503928e-01 -4.33545131e-01 -4.05593862e-01 2.71850699e+02 4.68257555e+01 2.93877889e+02 -9.63104039e+00 2.75658988e+01 2.69633726e+02 -6.7320 0.0002 0.0004 0.0011 3.7920 9.7120 9.9563 18.5390 29.0195 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1921 18.3496 28.9990 34.0090 38.4953 39.1383 47.3689 53.5587 57.0074 66.2148 67.2945 85.6796 97.3965 101.2802 107.9773 117.7760 126.0266 142.2388 152.4874 161.0826 165.8329 172.1774 184.6119 197.0093 208.7892 210.9065 221.9256 235.6699 246.6226 287.4497 299.5955 321.4602 332.6653 345.6590 358.3818 365.3644 385.9096 390.5876 405.7297 421.9281 442.8269 455.4865 468.3076 504.9689 528.0839 542.7101 560.7546 591.8233 625.8610 646.2372 704.4004 720.1268 723.5787 724.9465 735.2185 745.9223 761.9086 783.9677 803.9761 830.9702 846.6514 858.4586 882.7912 887.4931 900.1034 933.3300 951.5329 980.3726 989.8747 992.3277 1011.1882 1023.8416 1032.0895 1039.4990 1050.2411 1065.0372 1070.0245 1080.2873 1082.0942 1094.6099 1100.1004 1101.7465 1110.8772 1120.8655 1139.8710 1151.2965 1165.8153 1182.4260 1188.3040 1210.6385 1220.4227 1247.3622 1250.1016 1253.7391 1276.6173 1278.8262 1279.5878 1288.1647 1290.9425 1293.8234 1297.2570 1310.5993 1317.8568 1327.5137 1334.4366 1348.6816 1356.4105 1356.4883 1371.5193 1387.5182 1398.2954 1433.3917 1439.5608 1444.2173 1451.3107 1452.4442 1453.7554 1454.0037 1455.6053 1460.6208 1460.8245 1464.2246 1465.3774 1467.8251 1473.6860 1475.8164 1479.7632 1485.3560 1488.4552 1509.5071 1513.3999 1555.2355 1610.5482 1628.5562 1642.2007 2948.3351 2948.9080 2951.1253 2954.1139 2961.4221 2967.8396 2970.7874 2981.2801 2983.3573 2986.7043 2988.5530 2996.7795 3003.1096 3005.6197 3006.5413 3009.8401 3024.8589 3037.9537 3049.7771 3063.7192 3067.3878 3069.6806 3084.6952 3105.3656 3114.3494 3116.3668 3117.5413 3135.1967 3137.6005 3521.6221 5.1564 4.4160 4.2200 3.9759 4.0631 1.8426 4.2383 3.7806 3.9671 6.2982 5.1157 1.6616 3.4064 3.8179 4.0810 3.7793 1.8239 2.3319 1.9746 1.8472 1.1409 1.8488 4.2870 1.5546 3.1162 2.4570 1.1414 3.8504 4.0768 3.5558 4.7406 3.5024 3.3525 4.8130 4.9588 3.4753 5.7551 8.2234 4.8670 4.7057 4.1645 6.9249 3.2190 3.9924 5.7415 3.5905 4.9387 5.8711 1.4322 5.3823 5.2058 1.0610 2.9212 1.2308 1.2658 3.1028 1.4024 3.2040 2.1300 2.0411 4.2503 6.4935 1.4072 1.8696 2.1011 2.7796 1.4235 4.7627 4.4829 3.7498 1.2986 2.7533 1.6258 3.0274 3.1066 1.9917 2.2329 2.2433 2.1610 2.2189 1.2485 1.2838 4.0668 2.6478 1.5290 1.5732 1.9475 2.6784 1.9656 1.2793 1.4434 1.5239 2.9786 1.3342 1.2203 1.2794 1.1627 1.0575 1.6065 1.4807 1.1427 1.7213 2.3434 5.5859 1.3810 1.5147 1.6425 1.6963 1.9146 1.2191 1.2356 1.2186 1.1985 1.0916 1.0684 1.0633 1.0628 1.0856 1.0611 1.0755 1.0750 1.0789 1.0690 1.0849 1.0815 1.0429 1.0855 1.0914 1.0952 9.3366 7.8046 8.0646 8.2708 7.9208 8.6303 1.0591 1.0591 1.0594 1.0595 1.0590 1.0588 1.0366 1.0659 1.0947 1.0406 1.0967 1.1000 1.0295 1.0286 1.0620 1.1026 1.1042 1.1041 1.1013 1.0913 1.1007 1.0993 1.1002 1.0870 1.1030 1.1005 1.1041 1.1064 1.1063 1.0640 0.0003 0.0009 0.0021 0.0027 0.0035 0.0017 0.0056 0.0064 0.0076 0.0163 0.0136 0.0072 0.0190 0.0231 0.0280 0.0309 0.0171 0.0278 0.0271 0.0282 0.0185 0.0323 0.0861 0.0356 0.0800 0.0644 0.0331 0.1260 0.1461 0.1731 0.2507 0.2132 0.2186 0.3388 0.3752 0.2733 0.5050 0.7392 0.4721 0.4936 0.4812 0.8465 0.4159 0.5998 0.9434 0.6231 0.9150 1.2116 0.3305 1.3243 1.5219 0.3242 0.9011 0.3811 0.4031 1.0172 0.4797 1.1602 0.8112 0.8304 1.7951 2.8195 0.6462 0.8676 1.0030 1.4266 0.7594 2.6970 2.5880 2.1755 0.7823 1.7005 1.0204 1.9274 2.0189 1.3311 1.5063 1.5425 1.4909 1.5664 0.8902 0.9181 2.9569 1.9599 1.1705 1.2286 1.5595 2.2064 1.6353 1.1047 1.2667 1.3969 2.7425 1.2356 1.1717 1.2327 1.1217 1.0339 1.5774 1.4603 1.1330 1.7420 2.3979 5.7999 1.4489 1.6233 1.7805 1.8390 2.1219 1.3828 1.4234 1.4752 1.4633 1.3415 1.3259 1.3216 1.3234 1.3522 1.3246 1.3519 1.3516 1.3628 1.3525 1.3772 1.3838 1.3383 1.4004 1.4188 1.4296 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