Gaussian 09 GINC-KIMIK2035 CBGUSER 000046698 EM64L-G09RevD.01 13-May-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 290.27439999999984 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,19,20,17,18,14,22,21,16,3,2,1/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.2,22.1/rA:51S1ON2CCCCCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s13;s2;s16;s16;s17;s18;s3s19s20;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16725.inp" -scrdir="/scratch/" chk=000046698.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 000046698 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 32 16 14 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 31.9720718 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 22 14 16 21 22 5 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 43 44 45 46 47 17 18 19 48 20 49 21 50 21 51 1.5941 1.4203 1.371 1.3983 1.1805 1.5326 1.5305 1.0967 1.0968 1.5328 1.0976 1.0975 1.532 1.097 1.097 1.5308 1.0967 1.097 1.5308 1.0971 1.0971 1.5322 1.097 1.0969 1.5324 1.0965 1.0965 1.5292 1.0973 1.0971 1.5239 1.0971 1.0973 1.5214 1.0959 1.0961 1.0963 1.098 1.0947 1.0944 1.0946 1.3949 1.395 1.3948 1.0859 1.3947 1.0866 1.3948 1.0872 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 2 2 2 12 12 43 13 13 13 45 45 46 2 2 17 16 16 19 16 16 20 17 17 21 18 18 21 3 3 19 2 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 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 12 43 44 43 44 44 45 46 47 46 47 47 17 18 18 19 48 48 20 49 49 21 50 50 21 51 51 19 20 20 116.8412 113.2884 113.3212 109.0004 108.9831 109.4566 109.0832 106.788 115.9419 108.6957 108.4117 108.3229 108.7655 106.2862 113.2859 109.2486 109.0922 109.1191 109.1003 106.7893 113.4295 109.2055 108.7272 109.3637 109.1339 106.764 113.3396 109.0746 108.9559 109.3018 109.1817 106.7775 113.3486 109.1219 109.1951 108.8682 109.3188 106.7779 111.1628 109.6282 109.449 109.54 109.7301 107.2469 113.513 108.7743 109.1679 109.313 109.1348 106.7144 112.2167 110.1702 110.0679 109.23 109.1338 105.8136 111.3449 109.7811 109.7752 109.4463 109.1308 107.2702 109.9526 108.9841 111.5341 109.8211 107.3786 109.1481 111.021 110.2287 110.9826 108.0739 108.3309 108.0988 120.0193 119.9818 119.9989 119.995 122.3308 117.6504 120.0014 120.3074 119.6912 120.005 119.3756 120.6174 119.9969 119.3481 120.6549 119.9932 120.0039 120.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A93 A94 1 1 22 22 3 3 4 4 -1 -2 180.9955 estimate D2E/DX2|estimate D2E/DX2 179.8068 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 16 16 16 14 14 22 22 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 2 2 18 18 2 2 17 17 16 16 48 48 16 16 49 49 17 17 50 50 18 18 51 51 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 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 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 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 16 16 21 21 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 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 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 43 44 17 18 19 20 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 2 43 44 2 43 44 2 43 44 45 46 47 45 46 47 45 46 47 19 48 19 48 20 49 20 49 21 50 21 50 21 51 21 51 3 20 3 20 3 19 3 19 -150.2033 89.3739 -31.2005 -29.9903 149.9967 90.009 -90.0511 -176.2799 -54.0244 61.1057 61.5744 -176.1701 -61.04 -54.6248 67.6306 -177.2392 -179.4863 58.6451 -57.7546 -57.595 -179.4637 64.1367 58.9147 -62.9539 -179.3536 -177.5508 60.1996 -55.9424 59.9967 -62.2529 -178.3948 -55.123 -177.3727 66.4854 179.0018 -58.9847 57.228 -59.0571 62.9563 179.169 57.2747 179.2881 -64.4992 176.3749 54.8766 -61.4962 -61.4634 177.0384 60.6656 54.9941 -66.5042 177.1231 -178.8533 -57.5986 59.7734 59.2601 -179.4852 -62.1133 -57.2057 64.049 -178.5791 -178.8951 59.1778 -56.9104 -57.2547 -179.1818 64.73 59.0449 -62.8822 -178.9704 -178.932 59.1266 -57.1861 59.7617 -62.1797 -178.4925 -57.7232 -179.6646 64.0227 -176.899 61.7417 -55.9408 -55.2721 -176.6313 65.6861 61.0979 -60.2613 -177.9439 179.1651 -60.9192 57.6455 -58.359 61.5566 -179.8787 56.8872 176.8029 -64.6324 60.4157 -179.8607 -60.1306 -178.0302 -58.3065 61.4236 -60.9191 58.8045 178.5346 179.9934 -1.8251 0.0063 178.1879 -179.9935 0.0336 -0.0065 -179.9794 -0.012 179.4756 -178.2773 1.2102 0.0122 -179.8531 179.9853 0.12 179.9575 0.0177 0.4764 -179.4634 -179.9576 -0.0178 -0.0941 179.8457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 306 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 51 51 51 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= 18915 NPrTT= 93213 LenC2= 12134 LenP2D= 37152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.59D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00319 0.00332 0.00335 0.00339 0.00341 0.00350 0.00357 0.00372 0.00379 0.00447 0.00483 0.01276 0.01714 0.02051 0.02134 0.02155 0.02157 0.02157 0.02158 0.02160 0.02168 0.02209 0.02379 0.03435 0.03436 0.03442 0.03446 0.03449 0.03450 0.03467 0.03521 0.03541 0.03621 0.04764 0.04793 0.04796 0.04798 0.04800 0.04804 0.04807 0.04809 0.04852 0.04867 0.04989 0.05482 0.05531 0.05609 0.06515 0.08265 0.08315 0.08420 0.08430 0.08431 0.08451 0.08452 0.08466 0.08467 0.08471 0.11065 0.11550 0.12171 0.12211 0.12267 0.12272 0.12280 0.12290 0.12293 0.12302 0.12304 0.12307 0.13696 0.15555 0.15824 0.16000 0.16001 0.16003 0.16030 0.16081 0.21219 0.21555 0.21905 0.21907 0.21909 0.21911 0.21915 0.21928 0.21949 0.21966 0.21989 0.22063 0.22897 0.23375 0.24153 0.25150 0.28370 0.29168 0.29180 0.29227 0.29260 0.29313 0.29353 0.29371 0.29456 0.29667 0.30391 0.30499 0.32761 0.33921 0.33954 0.33966 0.33977 0.33988 0.34003 0.34005 0.34006 0.34011 0.34017 0.34018 0.34019 0.34026 0.34036 0.34043 0.34049 0.34055 0.34074 0.34111 0.34132 0.34219 0.34278 0.34289 0.34381 0.34836 0.35156 0.35217 0.35354 0.35676 0.42265 0.43666 0.46208 0.46431 0.47076 0.48108 0.50717 0.52280 0.55727 1.24513 RFO step: Lambda=-1.69911143D-07. 1 2 3 4 0.00121462 0.00000390 0.00000242 0.00000000 0.00003260 0.00000008 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 3.08650 2.79365 2.64130 2.61037 2.27954 2.92030 2.92046 2.09806 2.09793 2.92057 2.09810 2.09797 2.91981 2.09806 2.09795 2.92055 2.09798 2.09819 2.92053 2.09737 2.09733 2.92059 2.09809 2.09826 2.92180 2.09779 2.09809 2.92146 2.09809 2.09828 2.89003 2.09145 2.09174 2.91804 2.09619 2.09635 2.09800 2.09781 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1.96393 1.90622 1.90409 1.91423 1.91515 1.85712 1.97885 1.90782 1.90806 1.90569 1.90558 1.85367 1.95751 1.91915 1.91943 1.90050 1.89925 1.86555 1.97201 1.90509 1.90481 1.91211 1.91169 1.85442 1.86869 1.90872 1.90974 1.93972 1.93775 1.89884 1.93646 1.94730 1.93699 1.88136 1.87771 1.88122 2.17724 2.01442 2.09153 2.09116 2.11516 2.07686 2.10053 2.06985 2.11281 2.10267 2.09861 2.08190 2.09629 2.10340 2.08349 2.10154 2.09747 2.08418 3.14214 3.12432 -3.12013 1.05972 -1.01857 -0.00649 3.13526 1.56437 -1.57732 -3.11885 -0.98857 1.03390 1.03276 -3.12015 -1.09768 -0.98804 1.14223 -3.11848 -3.11483 1.03806 -0.98453 -0.98402 -3.11432 1.14628 1.03697 -1.09333 -3.11591 -3.12079 1.03080 -0.98997 1.03134 -1.10026 -3.12103 -0.99042 -3.12201 1.14040 -3.11005 -0.98082 1.04191 -0.98103 1.14821 -3.11226 1.04309 -3.11086 -1.08814 -3.12835 1.02409 -0.99770 -0.99713 -3.12788 1.13351 1.02362 -1.10713 -3.12892 -3.11756 -0.98744 1.03584 1.03503 -3.11803 -1.09476 -0.98655 1.14357 -3.11634 -3.13164 1.02109 -1.00116 -1.00089 -3.13134 1.12958 1.02032 -1.11013 -3.13239 -3.10591 1.05986 -0.98989 1.05169 -1.06572 -3.11547 -0.98240 -3.09981 1.13362 -3.13672 1.01441 -1.00541 -1.00509 -3.13714 1.12622 1.01460 -1.11745 -3.13727 -3.12740 -1.04391 1.07218 -0.99930 1.08418 -3.08291 1.02821 3.11170 -1.05540 1.04159 3.13975 -1.04510 -3.11348 -1.01532 1.08302 -1.08585 1.01230 3.11064 3.13935 -0.00269 -0.00240 3.13874 -3.13998 0.00111 0.00175 -3.14033 0.00118 -3.14061 -3.13997 0.00142 0.00012 3.14125 -3.14096 0.00017 -3.14100 0.00069 0.00079 -3.14070 3.14034 -0.00135 -0.00079 3.14071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000013 0.005178 0.001217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.965037e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 22 14 16 21 22 5 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 43 44 45 46 47 17 18 19 48 20 49 21 50 21 51 1.6333 1.4783 1.3977 1.3813 1.2063 1.5454 1.5454 1.1102 1.1102 1.5455 1.1103 1.1102 1.5451 1.1102 1.1102 1.5455 1.1102 1.1103 1.5455 1.1099 1.1099 1.5455 1.1103 1.1104 1.5461 1.1101 1.1103 1.546 1.1103 1.1104 1.5293 1.1067 1.1069 1.5442 1.1093 1.1093 1.1102 1.1101 1.1065 1.1057 1.1065 1.4192 1.4198 1.4092 1.0932 1.4022 1.0939 1.4196 1.0944 1.4256 1.0942 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 21 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 2 2 2 12 12 43 13 13 13 45 45 46 2 2 17 16 16 19 16 16 20 17 17 21 18 18 21 3 3 19 2 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 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 12 43 44 43 44 44 45 46 47 46 47 47 17 18 18 19 48 48 20 49 49 21 50 50 21 51 51 19 20 20 118.1563 179.879 113.4328 109.1946 109.2636 109.2761 109.2032 106.2176 113.2449 109.3237 109.2711 109.2426 109.2791 106.2398 113.1291 109.2299 109.2973 109.3612 109.3224 106.2705 113.4281 109.2219 109.2533 109.2634 109.2134 106.2074 113.3294 109.3054 109.2561 109.163 109.2822 106.2613 113.3296 109.2588 109.2926 109.2599 109.2326 106.2212 112.5342 109.2164 109.0944 109.6806 109.7262 106.399 113.3776 109.312 109.3251 109.1885 109.1824 106.205 112.1547 109.9612 109.9786 108.8927 108.8109 106.891 112.9935 109.1509 109.1357 109.5575 109.5331 106.2449 107.0701 109.3711 109.4361 111.1336 111.0168 108.7809 110.9516 111.5725 110.9819 107.7948 107.5819 107.7864 124.7429 115.4062 119.8509 119.8061 121.1751 119.0188 120.3445 118.5827 121.0729 120.4714 120.2574 119.2712 120.1042 120.5283 119.3674 120.4032 120.174 119.4228 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A93 1 22 3 4 -1 180.0281 -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 16 16 16 14 14 22 22 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 2 2 18 18 2 2 17 17 16 16 48 48 16 16 49 49 17 17 50 50 18 18 51 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 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 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 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 14 16 16 21 21 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 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 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 43 44 17 18 19 20 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 2 43 44 2 43 44 2 43 44 45 46 47 45 46 47 45 46 47 19 48 19 48 20 49 20 49 21 50 21 50 21 51 21 51 3 20 3 20 3 19 3 -178.7651 60.7207 -58.3544 -0.3605 179.6318 89.6307 -90.3864 -178.6495 -56.5957 59.2879 59.2192 -178.7269 -62.8433 -56.5618 65.4921 -178.6243 -178.4053 59.5355 -56.3471 -56.3194 -178.3785 65.7388 59.4733 -62.5858 -178.4684 -178.774 59.0943 -56.6839 59.1269 -63.0048 -178.783 -56.716 -178.8476 65.3742 -178.1679 -56.1721 59.7187 -56.1823 65.8136 -178.2956 59.7879 -178.2162 -62.3254 -179.249 58.6644 -57.1728 -57.1404 -179.2271 64.9358 58.6386 -63.448 -179.2852 -178.5848 -56.5287 59.3873 59.3399 -178.6039 -62.688 -56.486 65.5701 -178.514 -179.4205 58.5131 -57.3524 -57.3344 -179.4008 64.7337 58.4699 -63.5965 -179.4621 -177.976 60.7025 -56.7464 60.2309 -61.0905 -178.5395 -56.3065 -177.6279 64.9231 -179.6971 58.1411 -57.5774 -57.5619 -179.7238 64.5577 58.1554 -64.0064 -179.7249 -179.2635 -59.8779 61.3385 -57.3302 62.0554 -176.7281 58.8377 178.2233 -60.5602 59.6787 179.896 -59.8767 -178.3876 -58.1703 62.057 -62.218 57.9993 178.2266 179.8572 -0.1657 -0.1348 179.8423 -179.8944 0.0731 0.0983 -179.9342 0.0639 -179.9429 -179.9137 0.0795 0.0097 179.9799 -179.957 0.0132 -179.9735 0.0434 0.0333 -179.9498 179.9365 -0.0804 -0.0341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.27439999999984 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,19,20,17,18,14,22,21,16,3,2,1/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.2,22.1/rA:51S1ON2CCCCCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s13;s2;s16;s16;s17;s18;s3s19s20;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7229554 0.0360383 0.0349657 -9.95900 -9.94898 -9.91539 -9.91537 -9.91063 -9.91045 -9.89309 -9.89264 -9.88658 -9.88353 -9.88143 -9.88016 -9.87966 -9.87912 -9.87836 -9.87785 -9.87199 -7.70162 -5.72459 -5.71685 -5.71354 -0.99152 -0.94530 -0.79649 -0.74684 -0.74164 -0.73121 -0.71651 -0.69938 -0.69606 -0.68166 -0.65737 -0.62701 -0.59554 -0.57778 -0.56877 -0.54578 -0.52857 -0.51880 -0.51483 -0.51109 -0.50822 -0.48578 -0.45159 -0.44893 -0.43251 -0.42110 -0.41768 -0.41005 -0.40222 -0.39661 -0.39312 -0.38843 -0.38193 -0.37885 -0.37497 -0.36982 -0.36572 -0.35505 -0.35249 -0.34013 -0.33535 -0.32874 -0.32560 -0.31970 -0.30955 -0.30165 -0.29307 -0.29119 -0.28855 -0.28404 -0.28134 -0.27912 -0.27328 -0.27249 -0.27023 -0.26772 -0.25431 -0.25042 -0.24102 -0.22956 -0.19641 -0.07516 -0.05027 -0.02936 -0.01963 0.05121 0.06545 0.07760 0.08541 0.08706 0.09067 0.09373 0.09900 0.10115 0.10943 0.11910 0.12095 0.13568 0.13832 0.14346 0.14499 0.14646 0.14748 0.15335 0.15544 0.16043 0.16431 0.16862 0.17055 0.17635 0.17973 0.18499 0.18644 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 -3.0974 -0.2367 -0.7633 3.1988 -169.9839 -148.9615 -138.0621 -4.2109 0.9042 -0.9441 -17.6481 3.3743 14.2738 -4.2109 0.9042 -0.9441 -193.7048 -75.9099 -13.7098 -49.4496 -78.6884 2.4710 31.4554 -28.2372 -4.4774 -23.9264 -40645.3628 -1677.7383 -541.7668 -947.7496 265.0599 -543.6581 -27.5250 -91.1824 -42.0632 -6834.6883 -6289.7545 -367.5345 -114.3884 -35.1369 -187.0909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.27439999999984 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,19,20,17,18,14,22,21,16,3,2,1/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.2,22.1/rA:51S1ON2CCCCCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s13;s2;s16;s16;s17;s18;s3s19s20;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1130320 0.0303125 0.0299561 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= 243 246 246 246 246 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 93213 LenC2= 11771 LenP2D= 36099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.28D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 236 236 237 237 237 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1267.62988867088 -1267.70640038037 -0.076511709489 -1267.91902729133 -0.212626910962 -1267.05676307228 0.862264219046 -1268.05007117195 -0.993308099670 -1268.12247479150 -0.072403619551 -1268.13354516668 -0.011070375172 -1268.13522443846 -0.001679271779 -1268.13532983109 -0.000105392634 -1268.13533706169 -0.000007230600 -1268.13540292308 -0.000065861389 -1268.13540287986 0.000000043219 -1268.13540305324 -0.000000173383 -1268.13540318990 -0.000000136653 -1268.13540327947 -0.000000089576 -1268.13540328050 -0.000000001025 -1268.13540328063 -0.000000000135 -1268.13540328062 0.000000000016 -1268.13540328 18 1.264008435122e+03 -6.188010188311e+03 2.045695138062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21859860e+00 -9.31159694e-02 -3.00309653e-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 16 8 7 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 0.002280267 0.018157884 0.005657834 0.001516094 -0.018723784 0.029143947 0.009620825 -0.077101045 -0.028967925 -0.003735739 0.001634864 0.001070723 0.000233877 0.002309868 -0.002292567 -0.000060961 -0.001539924 0.001505846 0.003870537 -0.002366957 -0.000395323 -0.002729217 0.001958532 -0.003430072 0.000067442 -0.001867658 0.001474307 0.001233355 -0.003974646 0.005130565 0.004831556 0.002170438 -0.003368137 0.002896022 -0.004332170 0.000722456 0.002347140 -0.001221258 0.003847206 -0.025604468 0.005993488 -0.009563871 -0.005563659 0.001419905 -0.002349502 -0.000457064 0.001784052 -0.006871012 0.005354487 0.008194358 -0.013455793 0.000488610 -0.006813274 0.011913345 -0.001002081 0.002375975 -0.009026596 0.001657673 -0.005936992 0.009028851 -0.023820818 -0.038531118 -0.009186109 0.033242204 0.110713108 0.029945054 -0.000656949 -0.008334306 0.002007590 0.000853176 0.002212156 0.008474530 0.001859293 0.008105167 -0.002511870 -0.001110306 -0.002671422 -0.008100801 0.000810011 0.008119798 -0.001755416 -0.000553748 -0.002239952 -0.008167700 0.000298422 0.002961512 0.008045961 -0.002114632 -0.008055864 0.002829937 0.000963314 0.002201490 0.007572855 -0.000865119 -0.007816943 0.001705951 0.000114969 -0.002786764 -0.008084525 0.000935413 0.008018859 -0.002242019 -0.001177787 -0.002084292 -0.008022871 0.001168469 0.008224538 -0.001747522 -0.000669182 0.002929921 0.007727832 -0.001268320 -0.007843564 0.002151474 -0.001708772 -0.006800394 -0.000291893 0.001318547 0.003595788 0.005609600 0.000544544 -0.002798615 -0.007716240 0.002307866 0.007367622 -0.002962667 -0.001919946 -0.000897039 -0.010016418 0.004840703 0.007144212 -0.002411195 -0.000303009 0.002916747 0.006679178 -0.007773136 0.001977870 -0.001845609 -0.002012659 -0.006787772 0.002325824 -0.005075007 -0.000725558 -0.002208916 -0.003581105 -0.002693938 0.003410461 0.003415256 0.002326239 -0.003897133 0.004693614 0.000130861 0.002908377 0.110713108 0.013639459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1268.18816281453 -1268.18820724460 -0.000044430075 -1268.18842384679 -0.000216602187 -1268.18842274339 0.000001103398 -1268.18842417447 -0.000001431084 -1268.18842408859 0.000000085883 -1268.18842419848 -0.000000109890 -1268.18842420027 -0.000000001788 -1268.18842420044 -0.000000000170 -1268.18842420050 -0.000000000062 -1268.18842420 10 1.262483221340e+03 -6.078787020796e+03 1.991978451069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.075073 -18.801727 -14.047382 -9.997010 -9.979071 -9.975031 -9.962995 -9.928313 -9.926740 -9.923927 -9.919819 -9.904537 -9.902867 -9.895362 -9.891734 -9.889077 -9.887422 -9.886914 -9.886146 -9.885256 -9.884547 -9.878529 -7.676608 -5.700627 -5.689970 -5.689756 -0.978335 -0.896791 -0.796081 -0.744431 -0.731969 -0.724718 -0.711272 -0.699147 -0.693250 -0.682369 -0.658424 -0.628632 -0.601336 -0.587199 -0.572631 -0.548934 -0.530390 -0.520790 -0.518203 -0.511201 -0.507782 -0.485572 -0.449204 -0.448497 -0.429599 -0.417296 -0.415215 -0.399716 -0.395887 -0.393355 -0.388781 -0.387408 -0.379563 -0.376686 -0.374438 -0.371637 -0.359430 -0.355855 -0.354518 -0.341040 -0.336889 -0.331549 -0.326320 -0.322021 -0.311182 -0.303847 -0.295540 -0.294013 -0.291160 -0.288514 -0.287614 -0.283634 -0.280417 -0.276777 -0.274296 -0.271178 -0.254596 -0.246418 -0.234905 -0.216181 -0.190119 -0.066813 -0.054981 -0.023793 0.014849 0.040523 0.040970 0.069618 0.077411 0.081378 0.083908 0.089149 0.092766 0.100162 0.102229 0.111826 0.113292 0.125578 0.129279 0.131852 0.135490 0.138779 0.140950 0.143480 0.144252 0.151681 0.153140 0.160945 0.161973 0.166072 0.169946 0.177682 0.178172 0.179354 0.181487 0.185846 0.190566 0.192654 0.193748 0.197420 0.197909 0.201902 0.204160 0.216734 0.218726 0.224359 0.230555 0.235965 0.238123 0.242988 0.245613 0.247221 0.257064 0.262327 0.264863 0.265512 0.273464 0.279605 0.287085 0.289556 0.299055 0.300150 0.304173 0.305070 0.308175 0.311672 0.314486 0.318231 0.323010 0.327939 0.331145 0.340912 0.344218 0.350052 0.356223 0.367526 0.370722 0.370897 0.378855 0.380794 0.382755 0.385618 0.393470 0.406247 0.407301 0.408529 0.421355 0.423400 0.423910 0.430653 0.446418 0.457309 0.457962 0.460029 0.473278 0.484547 0.485482 0.491006 0.502201 0.510995 0.516232 0.524193 0.545531 0.550550 0.552522 0.558934 0.578069 0.579452 0.581065 0.594631 0.601560 0.625173 0.631695 0.643555 0.670938 0.686117 0.717382 0.728557 0.778923 0.784467 0.823265 0.826544 0.843227 0.849845 0.867168 0.884461 0.896583 0.904593 0.912665 0.921383 0.934857 0.944735 0.958605 0.959703 0.963585 0.982295 0.987417 0.990825 1.002275 1.003868 1.019735 1.020796 1.029310 1.050346 1.054092 1.084257 1.088797 1.096605 1.104632 1.109111 1.135576 1.136453 1.140026 1.152242 1.166849 1.172719 1.174143 1.177136 1.180635 1.184802 1.191820 1.217704 1.227522 1.261332 1.276697 1.317268 1.324570 1.327227 1.354894 1.417959 1.457816 1.497464 1.563780 1.804301 5.111851 5.112671 5.187293 7.418477 22.272806 22.395936 22.474943 22.505385 22.513111 22.548960 22.555786 22.575957 22.600580 22.602538 22.624661 22.645780 22.662686 22.672435 22.681414 22.684492 22.689702 22.692330 22.752986 31.481568 41.558106 191.656332 121.096066 29.115896 22.041931 15.954369 15.956918 15.957441 15.958668 15.954662 15.954904 15.954667 15.954464 15.956890 15.958249 15.958082 15.958082 15.958105 15.958118 15.958939 15.958146 15.958177 15.958232 15.957726 18.391843 17.449316 17.467779 17.468020 2.529003 2.151595 1.625471 1.456870 1.563362 1.572890 1.483998 1.587400 1.808444 1.697382 1.491437 1.525690 1.693935 1.567975 1.505530 1.517216 1.286572 1.348982 1.266050 1.225025 1.236831 1.678492 0.933494 1.382649 0.839805 0.881794 1.280750 0.956999 1.195567 1.224657 1.880940 1.286712 1.507570 1.064626 1.273425 1.371670 1.416924 1.112197 1.171822 1.072928 1.441484 1.209998 1.440841 1.081645 1.223293 1.136111 1.275181 1.655246 1.322543 1.185291 1.700684 1.210394 1.053677 1.168995 1.034861 1.008902 1.564707 1.157658 1.772248 1.885902 1.821578 1.728474 1.395561 2.033573 1.980087 2.015512 2.572212 1.108547 1.121463 1.026518 1.036840 1.036693 1.032789 1.907884 1.145837 1.098424 1.064968 1.207558 1.230886 1.238238 1.240448 1.104943 1.257122 1.241807 0.932161 1.456775 1.391936 1.260259 0.973766 1.216902 1.537567 1.228568 1.265657 0.911302 1.313657 1.107336 1.213809 1.287479 1.265190 1.176351 1.150299 1.254719 1.315504 1.631327 1.675399 1.542797 1.556245 1.447199 1.397513 1.336944 1.560004 1.460712 1.317220 1.547445 1.465489 1.195754 1.562723 1.257727 1.657797 1.121889 1.611519 1.114751 1.539839 1.142214 1.043743 1.360220 1.268286 1.633695 1.347529 1.656096 1.801334 1.438199 1.730932 1.602339 1.727103 1.885268 1.904587 1.479256 1.710346 1.578488 1.575248 1.759892 1.811877 1.559916 1.658889 2.091994 2.352145 1.863154 1.971922 2.250435 2.330674 2.116284 1.527156 2.206220 2.203717 1.582092 2.278584 2.499453 2.766106 2.856604 1.328986 2.534193 1.129749 2.168720 1.156510 2.039475 2.572041 2.435212 2.409694 2.029057 3.308221 2.282622 2.232758 2.537315 2.192644 2.730783 2.003475 2.098884 2.087288 2.229891 2.767584 2.988386 3.029756 3.967010 2.830744 2.999826 2.988040 2.796883 2.860487 2.967290 3.120680 3.100938 3.132356 3.129494 2.374242 3.096823 3.101950 3.112348 2.399150 2.982534 3.076474 3.067301 3.069325 2.883044 2.463267 2.576153 2.609749 2.618100 2.674988 2.577505 2.561223 2.550528 2.636723 2.551660 2.606804 2.562926 2.564108 2.569212 2.745567 2.784117 2.644128 2.660416 2.911848 2.754326 2.707733 2.746534 3.653909 2.872957 2.823136 2.799160 2.950652 2.861259 2.844890 5.358739 13.847931 13.847854 13.934863 29.730839 57.409990 57.402108 57.414778 57.408234 57.414199 57.415019 57.407291 57.414081 57.409465 57.392112 57.404684 57.396535 57.386176 57.376468 57.378649 57.393699 57.375372 57.371474 57.381850 80.068550 105.841415 495.186492 1.262483221340D+03 PT5417.300S 2017-05-13T21:08:08.000+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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 0.74107 1.22731 0.97802 1.00783 1.09839 0.81295 1.80032 1.79170 1.80389 0.21081 0.21307 0.21020 0.71837 0.60150 0.76664 0.73597 0.32289 0.77653 1.13219 0.85949 0.93583 0.88940 0.98913 1.21341 1.27753 0.15045 0.39057 0.40534 1.15945 0.83060 0.87127 0.67343 0.99509 1.02048 1.02711 0.13239 -0.06442 0.25075 1.17426 0.81419 0.72492 0.60430 0.86656 0.91201 0.89521 0.05202 0.19536 0.16132 1.17427 0.81419 0.72490 0.60324 0.86806 0.91158 0.89210 0.05034 0.18826 0.16076 1.17426 0.81419 0.72489 0.60420 0.86755 0.91108 0.89486 0.05058 0.19244 0.16112 1.17427 0.81419 0.72506 0.60367 0.86739 0.91389 0.89186 0.05319 0.19431 0.15830 1.17426 0.81419 0.72502 0.60592 0.86515 0.91402 0.89415 0.04648 0.18955 0.16015 1.17427 0.81420 0.72551 0.60172 0.86782 0.91237 0.89278 0.04559 0.19200 0.15597 1.17426 0.81422 0.72430 0.60605 0.86741 0.91156 0.89736 0.06169 0.17514 0.15538 1.17428 0.81421 0.72641 0.59651 0.86723 0.91251 0.89157 0.04066 0.18416 0.15142 1.17424 0.81415 0.72539 0.60817 0.85864 0.92388 0.90022 0.05111 0.19796 0.15874 1.17426 0.81426 0.72625 0.58880 0.86464 0.91641 0.89378 0.04841 0.19494 0.15046 1.17433 0.81412 0.74492 0.61052 0.80383 0.92172 0.89484 0.04573 0.17520 0.15112 1.17422 0.81433 0.72688 0.66879 0.89134 0.92222 0.90854 0.16423 0.22949 0.20094 1.17438 0.81400 0.77697 0.26301 0.80427 0.82333 0.94254 -0.03617 0.14459 -0.06583 1.17428 0.81409 0.74935 0.51246 0.91918 0.83350 0.90667 0.08935 0.19890 0.14637 1.17431 0.81409 0.75025 0.52787 0.90296 0.83014 0.91311 0.05982 0.21778 0.17162 1.17433 0.81401 0.74910 0.54504 0.90205 0.82619 0.91150 0.08025 0.22697 0.15932 1.17434 0.81406 0.75175 0.52783 0.91757 0.81585 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 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-0.000003312 -0.000006681 0.000002905 -0.000010828 0.000009033 -0.000002004 -0.000004637 -0.000009004 0.000002896 0.000010201 -0.000000338 -0.000000592 0.000000403 0.000005768 0.000006861 0.000002550 0.000009038 -0.000012081 0.000012016 0.000002855 -0.000003237 -0.000010043 0.000004426 -0.000002896 -0.000005716 -0.000003401 0.000010369 0.000006993 0.000004464 0.000007061 -0.000006575 0.000016525 0.000002251 0.000008536 -0.000001590 -0.000001993 -0.000001749 -0.000002320 0.000001842 -0.000000684 0.000005092 0.000010385 0.000006880 -0.000018578 0.000022311 0.000004909 0.000013876 -0.000021438 -0.000007947 -0.000013744 -0.000010861 0.000002291 0.000013889 290.27439999999984 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,19,20,17,18,14,22,21,16,3,2,1/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.2,22.1/rA:51S1ON2CCCCCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s13;s2;s16;s16;s17;s18;s3s19s20;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000046698 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H29NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.27439999999984 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,19,20,17,18,14,22,21,16,3,2,1/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.2,22.1/rA:51S1ON2CCCCCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s13;s2;s16;s16;s17;s18;s3s19s20;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17591.inp" -scrdir="/scratch/" chk=000046698-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 000046698 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 32 16 14 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 31.9720718 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000323 0.000065 0.071705 0.023918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.218289e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1556.1369015359 286 656 286 87 87 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 51 51 51 1.00e+00 60 F C19H29NOS 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 0 290.27439999999984 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,10,12,19,20,17,18,14,22,21,16,3,2,1/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.2,22.1/rA:51S1ON2CCCCCCCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s13;s2;s16;s16;s17;s18;s3s19s20;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1130315 0.0303125 0.0299561 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= 18915 NPrTT= 93213 LenC2= 11771 LenP2D= 36099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.28D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 232 233 233 234 235 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1267.73821887607 -1267.85468991750 -0.116471041428 -1268.08679683453 -0.232106917028 -1266.93384371095 1.152953123580 -1268.01914741349 -1.085303702540 -1268.18555402921 -0.166406615719 -1268.18759941897 -0.002045389758 -1268.18834830537 -0.000748886399 -1268.18849130623 -0.000143000868 -1268.18851080069 -0.000019494452 -1268.18849602850 0.000014772189 -1268.18849578465 0.000000243849 -1268.18849614377 -0.000000359126 -1268.18849620965 -0.000000065879 -1268.18849629013 -0.000000080478 -1268.18849629188 -0.000000001752 -1268.18849629194 -0.000000000055 -1268.18849629192 0.000000000015 -1268.18849629 18 1.262482774211e+03 -6.078786160306e+03 1.991977988268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037339. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 9.15D+02 2.43D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 6.07D+02 7.63D+00. 153 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 3.71D+00 4.42D-01. 150 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 6.89D-03 1.33D-02. 75 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.17D-06 3.24D-04. 11 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 5.94D-10 5.42D-06. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 1.18D-13 3.77D-08. 1 vectors produced by pass 7 Test12= 1.73D-14 1.00D-09 XBig12= 2.06D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.47D-14 Solved reduced A of dimension 698 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 445.795 -28.421 195.127 -2.549 -0.478 142.127 710.076 -77.938 368.702 -7.055 0.766 241.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3748.400S 2017-05-13T21:24:10.000+02:00 -88.07508 -18.80173 -14.04738 -9.99701 -9.97908 -9.97504 -9.96299 -9.92832 -9.92675 -9.92394 -9.91983 -9.90454 -9.90287 -9.89537 -9.89174 -9.88908 -9.88743 -9.88691 -9.88615 -9.88526 -9.88455 -9.87853 -7.67661 -5.70063 -5.68997 -5.68976 -0.97834 -0.89679 -0.79609 -0.74444 -0.73197 -0.72472 -0.71127 -0.69915 -0.69325 -0.68237 -0.65843 -0.62863 -0.60134 -0.58720 -0.57263 -0.54893 -0.53039 -0.52080 -0.51821 -0.51120 -0.50778 -0.48558 -0.44921 -0.44850 -0.42960 -0.41730 -0.41522 -0.39972 -0.39589 -0.39336 -0.38879 -0.38741 -0.37957 -0.37669 -0.37444 -0.37164 -0.35943 -0.35586 -0.35452 -0.34105 -0.33689 -0.33155 -0.32632 -0.32202 -0.31118 -0.30385 -0.29554 -0.29401 -0.29116 -0.28851 -0.28762 -0.28363 -0.28042 -0.27678 -0.27430 -0.27118 -0.25460 -0.24642 -0.23491 -0.21618 -0.19012 -0.06682 -0.05499 -0.02380 0.01484 0.04052 0.04097 0.06961 0.07741 0.08137 0.08391 0.08915 0.09276 0.10016 0.10223 0.11183 0.11329 0.12557 0.12928 0.13185 0.13549 0.13878 0.14094 0.14348 0.14426 0.15168 0.15314 0.16095 0.16197 0.16607 0.16994 0.17768 0.17817 0.17935 0.18148 0.18584 0.19056 0.19265 0.19375 0.19742 0.19791 0.20190 0.20416 0.21673 0.21873 0.22436 0.23055 0.23596 0.23812 0.24295 0.24560 0.24722 0.25705 0.26233 0.26486 0.26549 0.27347 0.27960 0.28710 0.28954 0.29906 0.30014 0.30417 0.30506 0.30817 0.31167 0.31448 0.31823 0.32300 0.32794 0.33113 0.34090 0.34422 0.35003 0.35622 0.36746 0.37070 0.37090 0.37885 0.38079 0.38274 0.38561 0.39335 0.40625 0.40730 0.40853 0.42135 0.42339 0.42390 0.43064 0.44642 0.45731 0.45796 0.46003 0.47327 0.48454 0.48548 0.49100 0.50220 0.51099 0.51624 0.52419 0.54553 0.55054 0.55252 0.55894 0.57807 0.57945 0.58107 0.59464 0.60156 0.62517 0.63170 0.64355 0.67090 0.68612 0.71737 0.72855 0.77891 0.78446 0.82325 0.82653 0.84322 0.84984 0.86715 0.88446 0.89658 0.90460 0.91266 0.92138 0.93485 0.94472 0.95860 0.95969 0.96358 0.98229 0.98741 0.99082 1.00228 1.00387 1.01973 1.02079 1.02929 1.05033 1.05409 1.08426 1.08880 1.09660 1.10463 1.10910 1.13557 1.13645 1.14000 1.15224 1.16685 1.17272 1.17414 1.17714 1.18063 1.18480 1.19182 1.21771 1.22750 1.26133 1.27669 1.31726 1.32456 1.32722 1.35489 1.41796 1.45780 1.49746 1.56379 1.80430 5.11187 5.11267 5.18728 7.41847 22.27279 22.39593 22.47494 22.50537 22.51311 22.54896 22.55578 22.57595 22.60058 22.60253 22.62466 22.64578 22.66268 22.67243 22.68141 22.68448 22.68970 22.69233 22.75298 31.48157 41.55810 191.65633 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 S O N 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 0.117329 -0.258470 0.312001 -0.384686 -0.385712 -0.386068 -0.381459 -0.380279 -0.373318 -0.376674 -0.353039 -0.406437 -0.356829 -0.322021 -0.696324 0.360135 -0.309788 -0.348294 -0.389284 -0.361936 0.483224 -0.790596 0.194505 0.194688 0.193399 0.193603 0.193909 0.194598 0.192447 0.192116 0.196920 0.197214 0.189578 0.189507 0.194117 0.191873 0.187826 0.187705 0.218161 0.216909 0.194919 0.194634 0.210496 0.209779 0.209713 0.215330 0.209737 0.256436 0.259570 0.252593 0.256238 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 S O N C C C C C C C C C C C C C C C C C C C 0.117329 -0.258470 0.312001 0.004507 0.001291 0.002439 0.003104 0.013856 0.005766 0.009317 0.022492 0.028633 0.032724 0.098255 -0.061544 0.360135 -0.053352 -0.088724 -0.136691 -0.105698 0.483224 -0.790596 0.00000 -2.35957643e+00 -1.05805632e-01 3.26939809e-02 4.45794542e+02 -2.84206918e+01 1.95126804e+02 -2.54886248e+00 -4.77715337e-01 1.42126756e+02 -33.6645 -1.1729 -0.0016 0.0012 0.0020 2.4494 7.1901 12.6795 18.0870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.4768 9.6563 13.3056 23.6545 25.9134 42.7819 51.8750 55.6293 65.7060 88.5236 93.7834 99.4198 116.2258 119.9564 125.4555 144.3886 151.2040 158.4295 169.2551 187.7311 229.4572 230.2281 253.9914 315.0412 341.0455 358.1568 368.5367 403.6535 413.8201 420.4055 432.1907 437.1696 476.3218 490.9974 513.0071 522.5225 626.3438 636.8909 717.7836 720.4632 720.6894 726.5987 740.1541 763.4891 790.8894 795.5008 809.1273 835.5622 841.4435 887.3035 888.4207 899.5622 938.5483 942.8896 961.2091 962.1591 981.5831 988.8632 993.4065 999.0464 1019.3987 1028.0614 1036.4571 1055.5582 1071.8578 1077.4868 1080.1297 1081.9183 1099.5949 1112.1199 1125.7351 1147.5648 1173.5336 1181.0196 1201.5227 1203.7172 1223.6040 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