Gaussian 09 GINC-KIMIK2067 CBGUSER 000272041 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.2522999999998 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,9,6,7,20,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)/CRV:15.3,20.1/rA:48S1NNNNCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s4;s5s8;s2;s2;s3;s3;s10;s11;s12;s13;s14s15;s16s17;s1s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24214.inp" -scrdir="/scratch/" chk=000272041.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272041 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 32 14 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 6 10 11 7 12 13 6 8 20 7 9 20 21 22 23 24 9 25 26 27 28 14 29 30 15 31 32 16 33 34 17 35 36 18 37 38 18 39 40 19 41 42 19 43 44 45 46 47 48 1.671 1.4975 1.4998 1.4998 1.4974 1.4997 1.4997 1.4865 1.5042 1.3919 1.4865 1.5042 1.3919 1.1212 1.1175 1.1212 1.1175 1.546 1.1117 1.1075 1.1117 1.1075 1.5367 1.1136 1.1116 1.5382 1.1118 1.1114 1.5367 1.1136 1.1116 1.5382 1.1118 1.1114 1.5335 1.1081 1.1055 1.5337 1.105 1.1083 1.5335 1.1081 1.1055 1.5337 1.105 1.1083 1.1065 1.1055 1.1065 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 7 7 12 6 6 8 7 7 9 2 2 2 4 4 21 3 3 3 5 5 23 4 4 4 9 9 25 5 5 5 8 8 27 2 2 2 14 14 29 2 2 2 15 15 31 3 3 3 16 16 33 3 3 3 17 17 35 10 10 10 18 18 37 11 11 11 18 18 39 12 12 12 19 19 41 13 13 13 19 19 43 14 14 14 15 15 45 16 16 16 17 17 47 1 1 4 2 2 2 3 3 3 4 4 4 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 10 11 11 12 13 13 8 20 20 9 20 20 4 21 22 21 22 22 5 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 19 43 44 43 44 44 15 45 46 45 46 46 17 47 48 47 48 48 4 5 5 111.741 111.2364 111.6806 111.7364 111.246 111.6838 118.9678 122.846 110.271 118.9727 122.843 110.2721 109.7757 114.0025 110.095 108.2636 106.502 107.9087 109.7635 113.9986 110.1102 108.2616 106.5068 107.9072 104.0542 111.2415 108.5223 112.1165 112.5494 108.2932 104.0539 111.2407 108.5228 112.1178 112.5486 108.2932 109.8781 108.0059 112.4514 109.6611 110.1419 106.6035 109.6928 112.4357 108.135 109.7505 109.4481 107.3038 109.8761 108.0018 112.45 109.6657 110.1427 106.6058 109.6906 112.4356 108.1352 109.7509 109.4497 107.304 111.1877 109.4295 109.4462 109.7169 110.5576 106.3812 111.0939 109.5834 109.4056 110.5558 109.5661 106.5241 111.1867 109.4296 109.4469 109.7171 110.5578 106.3811 111.0942 109.5835 109.4055 110.5556 109.566 106.5241 109.9497 110.1205 110.1997 110.1921 110.1739 106.1426 109.9507 110.12 110.1997 110.1917 110.1738 106.1427 124.7358 124.7386 110.5256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 8 8 8 20 20 20 6 6 6 20 20 20 6 6 8 8 9 9 9 20 20 20 7 7 7 20 20 20 7 7 9 9 4 4 4 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 8 8 20 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 20 20 20 20 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 4 21 22 4 21 22 14 29 30 14 29 30 15 31 32 15 31 32 5 23 24 5 23 24 16 33 34 16 33 34 17 35 36 17 35 36 2 21 22 2 21 22 9 25 26 9 25 26 1 5 1 5 3 23 24 3 23 24 8 27 28 8 27 28 1 4 1 4 5 27 28 5 27 28 5 27 28 18 37 38 18 37 38 18 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 19 43 44 19 43 44 19 43 44 15 45 46 15 45 46 15 45 46 14 45 46 14 45 46 14 45 46 17 47 48 17 47 48 17 47 48 16 47 48 16 47 48 16 47 48 -86.2983 35.3464 156.7682 148.1339 -90.2213 31.2005 175.5505 55.9653 -61.384 -59.127 -178.7122 63.9385 -175.1027 62.4795 -55.8051 59.296 -63.1218 178.5936 -86.3585 35.272 156.7004 148.0656 -90.304 31.1245 175.5347 55.9476 -61.4011 -59.1312 -178.7182 63.933 -175.0964 62.4868 -55.798 59.2984 -63.1184 178.5968 -53.103 -178.1224 66.061 92.867 -32.1525 -147.9691 157.5447 36.6338 -82.4039 7.6243 -113.2866 127.6758 28.3732 -151.616 176.9107 -3.0785 -53.0887 -178.0941 66.0896 92.8876 -32.1177 -147.9341 157.5624 36.6505 -82.387 7.6379 -113.2739 127.6886 28.3647 -151.6462 176.9093 -3.1015 -8.8475 111.4752 -126.1397 111.4757 -128.2016 -5.8166 -126.1398 -5.817 116.568 56.7781 -64.5818 179.2067 175.348 53.9881 -62.2234 -67.6354 171.0047 54.7931 -57.1918 -179.6494 63.9027 66.8084 -55.6491 -172.0971 -175.6798 61.8626 -54.5853 56.7782 -64.5814 179.2068 175.3447 53.985 -62.2268 -67.6327 171.0077 54.7959 -57.1896 -179.6472 63.9049 66.8094 -55.6481 -172.0961 -175.6774 61.865 -54.5829 -55.1552 66.449 -176.7884 66.0365 -172.3593 -55.5967 -176.939 -55.3347 61.4279 55.3762 -66.1853 177.0248 177.2691 55.7076 -61.0824 -65.6239 172.8146 56.0246 -55.1543 66.4497 -176.7879 66.037 -172.359 -55.5966 -176.9384 -55.3344 61.428 55.3745 -66.1867 177.0236 177.2675 55.7063 -61.0834 -65.6257 172.8131 56.0234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 16290 NPrTT= 79904 LenC2= 13932 LenP2D= 42920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.16D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00309 0.00407 0.00494 0.00498 0.00507 0.00540 0.00549 0.00565 0.00728 0.00753 0.00791 0.00798 0.01082 0.01261 0.01488 0.02010 0.02144 0.02161 0.02836 0.02874 0.03978 0.03981 0.04013 0.04263 0.04283 0.04302 0.04409 0.04467 0.04889 0.04892 0.04972 0.04981 0.05012 0.05375 0.05439 0.05540 0.05815 0.05835 0.05838 0.05999 0.06043 0.06360 0.06388 0.06515 0.06601 0.06648 0.07903 0.07904 0.07915 0.07937 0.07956 0.07962 0.08029 0.08076 0.08275 0.08407 0.08450 0.08752 0.08835 0.08990 0.09109 0.09130 0.09200 0.09529 0.09727 0.10619 0.11954 0.11961 0.12324 0.12341 0.13109 0.13353 0.14950 0.15128 0.15830 0.15949 0.17965 0.18969 0.21004 0.21157 0.22022 0.22581 0.23491 0.24523 0.24917 0.25033 0.25710 0.26450 0.27473 0.27479 0.27901 0.28086 0.28235 0.28504 0.28617 0.28747 0.29990 0.30464 0.30971 0.31447 0.31581 0.31681 0.31708 0.31818 0.31924 0.32068 0.32230 0.32323 0.32415 0.32420 0.32423 0.32431 0.32454 0.32474 0.32505 0.32646 0.32750 0.32781 0.32786 0.32807 0.32815 0.32867 0.32875 0.32955 0.32976 0.33007 0.33080 0.33084 0.33099 0.33118 0.33134 0.33137 0.33791 0.33850 0.38559 0.44955 0.45679 RFO step: Lambda=-2.61231444D-08. 1 2 0.00114652 0.00000063 0.00000044 0.00000034 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 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 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-0.00005 -0.00004 0.00004 0.00003 0.00002 0.00003 0.00003 0.00001 0.00003 0.00003 0.00001 3.25587 2.80049 2.81337 2.80542 2.80048 2.81337 2.80543 2.75612 2.80061 2.62394 2.75612 2.80061 2.62394 2.10597 2.09493 2.10597 2.09493 2.94007 2.08845 2.08944 2.08845 2.08944 2.91203 2.08719 2.11607 2.91638 2.12006 2.09210 2.91203 2.08720 2.11607 2.91639 2.12006 2.09210 2.92161 2.09318 2.09158 2.92285 2.09233 2.09278 2.92161 2.09318 2.09158 2.92285 2.09233 2.09278 2.09739 2.09102 2.09739 2.09102 1.96456 1.96783 1.95424 1.96455 1.96786 1.95425 2.11844 2.18693 1.96552 2.11842 2.18693 1.96552 1.94880 1.98256 1.87546 1.84872 1.90735 1.89996 1.94879 1.98256 1.87548 1.84871 1.90735 1.89997 1.79810 1.91613 1.92870 1.97363 1.96070 1.88574 1.79811 1.91613 1.92870 1.97362 1.96071 1.88574 1.93080 1.89250 1.93206 1.93442 1.91007 1.86294 1.93151 1.94384 1.89434 1.89815 1.92194 1.87324 1.93079 1.89250 1.93206 1.93442 1.91006 1.86295 1.93151 1.94385 1.89434 1.89815 1.92195 1.87324 1.93049 1.90220 1.90820 1.91140 1.93157 1.87904 1.93336 1.90908 1.89751 1.93210 1.91061 1.88009 1.93048 1.90220 1.90820 1.91140 1.93157 1.87904 1.93336 1.90908 1.89751 1.93210 1.91060 1.88009 1.92272 1.90656 1.93187 1.90712 1.92733 1.86721 1.92272 1.90656 1.93187 1.90712 1.92733 1.86721 2.20343 2.20342 1.87634 -1.28041 0.80885 2.91145 2.77149 -1.42243 0.68017 3.01127 0.88656 -1.15152 -1.03350 3.12498 1.08690 -3.01834 1.15109 -0.90741 1.02816 -1.08560 3.13908 -1.28039 0.80884 2.91147 2.77148 -1.42247 0.68015 3.01123 0.88652 -1.15156 -1.03349 3.12499 1.08690 -3.01834 1.15110 -0.90741 1.02814 -1.08562 3.13907 -1.02682 3.08985 1.04562 1.93423 -0.23228 -2.27652 -3.13791 1.03832 -1.04000 0.16311 -1.94384 2.26102 0.09938 -3.04243 3.07413 -0.06769 -1.02690 3.08979 1.04556 1.93402 -0.23248 -2.27671 -3.13814 1.03809 -1.04023 0.16299 -1.94396 2.26090 0.09925 -3.04212 3.07388 -0.06749 -0.18449 1.88269 -2.26027 1.88269 -2.33332 -0.19309 -2.26027 -0.19309 1.94714 0.98773 -1.11457 3.11901 3.08757 0.98527 -1.06434 -1.14560 3.03528 0.98567 -0.97996 -3.11436 1.12014 1.16063 -0.97377 -3.02245 -3.07444 1.07435 -0.97433 0.98774 -1.11456 3.11901 3.08758 0.98528 -1.06433 -1.14559 3.03530 0.98569 -0.97995 -3.11435 1.12015 1.16064 -0.97376 -3.02244 -3.07442 1.07436 -0.97433 -0.94878 1.14620 -3.08541 1.14802 -3.04019 -0.98860 -3.06629 -0.97132 1.08027 0.94481 -1.14983 3.08411 3.06572 0.97108 -1.07816 -1.14748 3.04107 0.99183 -0.94881 1.14617 -3.08543 1.14799 -3.04021 -0.98863 -3.06632 -0.97134 1.08024 0.94483 -1.14981 3.08413 3.06574 0.97110 -1.07814 -1.14745 3.04110 0.99185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.004031 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.813004e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 6 10 11 7 12 13 6 8 20 7 9 20 21 22 23 24 9 25 26 27 28 14 29 30 15 31 32 16 33 34 17 35 36 18 37 38 18 39 40 19 41 42 19 43 44 45 46 47 48 1.7229 1.4819 1.4888 1.4846 1.4819 1.4888 1.4846 1.4585 1.482 1.3885 1.4585 1.482 1.3885 1.1144 1.1086 1.1144 1.1086 1.5558 1.1052 1.1057 1.1052 1.1057 1.541 1.1045 1.1198 1.5433 1.1219 1.1071 1.541 1.1045 1.1198 1.5433 1.1219 1.1071 1.5461 1.1077 1.1068 1.5467 1.1072 1.1075 1.5461 1.1077 1.1068 1.5467 1.1072 1.1075 1.1099 1.1065 1.1099 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 7 7 12 6 6 8 7 7 9 2 2 2 4 4 21 3 3 3 5 5 23 4 4 4 9 9 25 5 5 5 8 8 27 2 2 2 14 14 29 2 2 2 15 15 31 3 3 3 16 16 33 3 3 3 17 17 35 10 10 10 18 18 37 11 11 11 18 18 39 12 12 12 19 19 41 13 13 13 19 19 43 14 14 14 15 15 45 16 16 16 17 17 47 1 1 4 2 2 2 3 3 3 4 4 4 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 10 11 11 12 13 13 8 20 20 9 20 20 4 21 22 21 22 22 5 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 19 43 44 43 44 44 15 45 46 45 46 46 17 47 48 47 48 48 4 5 5 112.5647 112.7606 111.9722 112.5662 112.76 111.9722 121.3759 125.2999 112.6158 121.3751 125.302 112.6146 111.6576 113.5943 107.46 105.9196 109.281 108.8596 111.6573 113.5951 107.4582 105.9217 109.2798 108.8599 103.0236 109.7858 110.5063 113.0795 112.3406 108.0457 103.0231 109.7845 110.507 113.0821 112.3384 108.0465 110.6257 108.4317 110.6978 110.8352 109.4382 106.7403 110.6673 111.3751 108.5384 108.7553 110.1192 107.3285 110.6258 108.4317 110.6974 110.8358 109.4381 106.74 110.6663 111.3756 108.5382 108.7556 110.1193 107.3288 110.6083 108.9884 109.3316 109.516 110.6705 107.6606 110.7738 109.3828 108.7189 110.7006 109.4695 107.7211 110.6087 108.9881 109.3318 109.5158 110.6707 107.6605 110.7734 109.3828 108.719 110.7006 109.4695 107.7214 110.1654 109.2373 110.688 109.2692 110.4277 106.983 110.1652 109.2373 110.6882 109.2691 110.4279 106.983 126.2468 126.2475 107.5057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 12 12 12 13 13 13 7 7 7 13 13 13 7 7 7 12 12 12 8 8 8 20 20 20 6 6 6 20 20 20 6 6 8 8 9 9 9 20 20 20 7 7 7 20 20 20 7 7 9 9 4 4 4 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 8 8 20 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 20 20 20 20 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 4 21 22 4 21 22 14 29 30 14 29 30 15 31 32 15 31 32 5 23 24 5 23 24 16 33 34 16 33 34 17 35 36 17 35 36 2 21 22 2 21 22 9 25 26 9 25 26 1 5 1 5 3 23 24 3 23 24 8 27 28 8 27 28 1 4 1 4 5 27 28 5 27 28 5 27 28 18 37 38 18 37 38 18 37 38 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 19 43 44 19 43 44 19 43 44 15 45 46 15 45 46 15 45 46 14 45 46 14 45 46 14 45 46 17 47 48 17 47 48 17 47 48 16 47 48 16 47 48 16 47 -73.3788 46.3227 166.7971 158.7616 -81.5369 38.9375 172.5103 50.7727 -66.0014 -59.2159 179.0465 62.2725 -172.9225 65.9686 -51.9752 58.9075 -62.2014 179.8548 -73.4037 46.3009 166.7749 158.7359 -81.5594 38.9146 172.51 50.7717 -66.0019 -59.2157 179.0459 62.2723 -172.9188 65.9724 -51.972 58.9097 -62.1991 179.8565 -58.8301 177.0383 59.9156 110.7987 -13.3329 -130.4555 -179.8187 59.4634 -59.6166 9.3396 -111.3783 129.5418 5.6896 -174.27 176.1051 -3.8545 -58.8206 177.0454 59.922 110.8093 -13.3247 -130.4481 -179.7898 59.4903 -59.5903 9.3673 -111.3527 129.5668 5.7239 -174.3165 176.1404 -3.9 -10.5836 107.8553 -129.5164 107.856 -133.7051 -11.0768 -129.517 -11.0781 111.5501 56.5928 -63.8611 178.7052 176.9047 56.4508 -60.983 -65.636 173.9101 56.4764 -56.1431 -178.4353 64.1836 66.5046 -55.7876 -173.1688 -176.1481 61.5597 -55.8214 56.5908 -63.8628 178.7037 176.9031 56.4495 -60.984 -65.6376 173.9088 56.4754 -56.146 -178.438 64.1805 66.5018 -55.7902 -173.1717 -176.1502 61.5578 -55.8238 -54.3609 65.6725 -176.7813 65.7777 -174.189 -56.6427 -175.6846 -55.6513 61.895 54.1312 -65.8828 176.7049 175.6513 55.6373 -61.7751 -65.7472 174.2388 56.8264 -54.3596 65.6735 -176.7802 65.7785 -174.1884 -56.642 -175.684 -55.6509 61.8955 54.1325 -65.8813 176.7063 175.6523 55.6385 -61.7739 -65.7458 174.2404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2522999999998 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,9,6,7,20,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)/CRV:15.3,20.1/rA:48S1NNNNCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s4;s5s8;s2;s2;s3;s3;s10;s11;s12;s13;s14s15;s16s17;s1s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.070291 0.000000 4.070301 6.454298 0.000000 2.716676 2.440991 4.181979 0.000000 2.716678 4.181848 2.440744 2.287669 0.000000 3.217427 1.497516 5.616875 1.486469 3.652227 0.000000 3.217356 5.616672 1.497427 3.652332 1.486478 5.007674 0.000000 3.994477 2.982997 4.155102 1.504203 2.404618 2.576439 3.782059 0.000000 3.994468 4.155176 2.982673 2.404631 1.504192 3.781968 2.576503 1.546016 0.000000 3.809105 1.499752 6.704049 3.190403 4.329134 2.481053 5.601794 3.914206 4.688154 0.000000 5.382470 1.499781 7.834003 3.701715 5.632443 2.473648 7.082403 4.100202 5.446500 2.482041 0.000000 3.809580 6.705250 1.499713 4.330325 3.190688 5.603254 2.480881 4.689086 3.914600 6.996902 8.008279 0.000000 5.382947 7.833557 1.499740 5.632272 3.701260 7.082349 2.473682 5.445732 4.099117 8.006692 9.232880 2.482022 0.000000 5.203687 2.485584 7.781687 4.464544 5.344707 3.830473 6.590971 4.819509 5.510726 1.536738 2.932813 8.266273 8.975237 0.000000 6.458531 2.484003 8.782528 4.845556 6.455218 3.824977 7.899809 4.969838 6.172376 2.931667 1.538220 9.146414 10.093959 2.511727 0.000000 5.203870 7.782568 2.485519 5.345352 4.464432 6.592021 3.830287 5.511073 4.819369 8.266064 8.976682 1.536734 2.932819 9.547358 10.174103 0.000000 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AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,9,6,7,20,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)/CRV:15.3,20.1/rA:48S1NNNNCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s4;s5s8;s2;s2;s3;s3;s10;s11;s12;s13;s14s15;s16s17;s1s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.213708 0.000000 4.214203 6.811050 0.000000 2.779493 2.432824 4.449041 0.000000 2.779503 4.448658 2.432822 2.239637 0.000000 3.258649 1.481913 5.817287 1.458500 3.650283 0.000000 3.258746 5.816708 1.481909 3.650334 1.458505 5.005304 0.000000 4.056950 3.066894 4.415797 1.482015 2.378245 2.564056 3.787016 0.000000 4.056958 4.415648 3.066794 2.378258 1.482010 3.787027 2.564046 1.555807 0.000000 3.994450 1.488752 6.966292 3.062195 4.570500 2.470951 5.745913 3.820009 4.845457 0.000000 5.396920 1.484560 8.173589 3.728594 5.867062 2.470274 7.250288 4.288438 5.749509 2.464585 0.000000 3.995451 6.967345 1.488751 4.571593 3.062471 5.747459 2.470970 4.846227 3.820271 7.248802 8.206734 0.000000 5.397534 8.173225 1.484557 5.867286 3.728504 7.250696 2.470260 5.749384 4.288099 8.205206 9.572144 2.464582 0.000000 5.447978 2.491437 8.146715 4.369551 5.732870 3.824574 6.871567 4.773247 5.807355 1.540976 2.938655 8.591722 9.303914 0.000000 6.576510 2.490567 9.233514 4.877019 6.844394 3.826511 8.209656 5.171673 6.606796 2.936145 1.543293 9.440738 10.566970 2.535994 0.000000 5.449027 8.148043 2.491443 5.733993 4.369734 6.873340 3.824590 5.808106 4.773389 8.591929 9.305925 1.540982 2.938656 9.927821 10.573849 0.000000 6.577265 9.233504 2.490546 6.844750 4.876903 8.210371 3.826482 6.606718 5.171269 9.439530 10.567487 2.936143 1.543288 10.572168 11.623489 2.535994 0.000000 6.478544 2.936857 9.384289 5.261395 6.955300 4.357726 8.187954 5.683848 6.930382 2.538110 2.543088 9.696366 10.622732 1.546050 1.546705 10.969743 11.824212 0.000000 6.479645 9.385128 2.936853 6.956173 5.261476 8.189408 4.357730 6.930796 5.683739 9.696004 10.624227 2.538125 2.543077 10.969006 11.825250 1.546057 1.546702 12.118752 0.000000 1.722937 3.489024 3.489120 1.388536 1.388537 2.528989 2.529018 2.388949 2.388930 3.624426 4.847848 3.624878 4.847949 4.991241 5.967769 4.991604 5.967852 6.086067 6.086394 0.000000 2.661017 2.181756 5.928337 2.064178 3.915682 1.114429 5.092975 3.447914 4.416898 2.690727 2.960932 5.677357 7.337090 4.179734 4.364514 6.872357 8.336918 4.693771 8.189319 2.580007 0.000000 4.079368 2.100201 6.250366 2.103322 4.283817 1.108583 5.656538 2.847568 4.178771 3.395768 2.539096 6.044592 7.723124 4.589462 3.981885 6.977637 8.516640 4.851444 8.385292 3.289196 1.808210 0.000000 2.661109 5.927729 2.181762 3.915734 2.064210 5.092946 1.114429 4.416915 3.447931 5.675835 7.336535 2.690624 2.961111 6.870610 8.336060 4.179676 4.364641 8.187771 4.693839 2.580077 4.944339 5.841941 0.000000 4.079214 6.249242 2.100175 4.283617 2.103311 5.656131 1.108582 4.178590 2.847581 6.042398 7.722118 3.395726 2.538904 6.975081 8.515237 4.589432 3.981733 8.383053 4.851314 3.289168 5.841595 6.366488 1.808211 0.000000 4.640790 2.783761 5.229025 2.127583 3.068408 2.856030 4.424649 1.105164 2.233826 3.417851 3.979666 5.819512 6.463193 4.058339 4.560204 6.827349 7.404703 4.992188 7.868070 3.067345 3.832186 3.240652 5.029217 4.598171 0.000000 4.787053 3.469437 4.906540 2.137047 3.216563 2.868579 4.560725 1.105683 2.225047 4.526526 4.406992 5.161374 6.261200 5.442970 5.346833 5.885741 6.902306 6.126251 7.103010 3.190846 3.819035 2.707841 5.240344 5.028193 1.789131 0.000000 4.640801 5.229111 2.783828 3.068439 2.127563 4.424822 2.856179 2.233858 1.105164 5.818912 6.463676 3.418071 3.979592 6.826797 7.405160 4.058452 4.560017 7.867956 4.992157 3.067132 5.029287 4.598613 3.832246 3.240987 3.059970 2.417405 0.000000 4.787051 4.906174 3.468958 3.216554 2.137052 4.560601 2.868397 2.225021 1.105685 5.160379 6.261058 4.526413 4.406113 5.884676 6.902078 5.442666 5.345823 7.102269 6.125579 3.190978 5.240255 5.028183 3.818985 2.707665 2.417320 2.933022 1.789142 0.000000 3.367103 2.115673 6.072428 2.673921 3.703940 2.636061 4.775311 3.400131 4.125720 1.104496 3.406845 6.479068 7.238589 2.192090 3.936865 7.874418 8.531864 3.504780 8.876033 2.909238 2.835912 3.692727 4.702527 5.000856 3.070082 4.302909 5.157731 4.367968 0.000000 3.838215 2.156084 7.368122 3.592933 5.080839 2.796783 6.148041 4.630285 5.590359 1.119777 2.757574 7.486512 8.604811 2.185635 3.360603 8.865789 9.858182 2.826518 9.992678 3.950382 2.565372 3.703221 5.886231 6.543376 4.401060 5.300965 6.519671 6.008758 1.785017 0.000000 5.351199 2.162551 8.579178 4.211292 6.333447 2.807322 7.643567 5.050425 6.434346 2.767145 1.121893 8.469086 9.984383 3.369764 2.180318 9.600858 11.001505 2.830221 10.946449 5.154384 2.871677 2.906420 7.578201 8.196504 4.878227 5.202701 7.136546 7.027784 3.758338 2.586403 0.000000 5.833050 2.115341 8.262501 3.867122 6.078516 2.647541 7.507016 4.251385 5.782535 3.411065 1.107091 8.214648 9.700658 3.935472 2.186963 9.168260 10.561577 3.505143 10.547491 5.127710 3.280492 2.236874 7.695434 8.039713 4.063656 4.086469 6.339658 6.370389 4.219095 3.756289 1.795599 0.000000 3.367975 6.073944 2.115671 3.705324 2.674312 4.777175 2.636079 4.126843 3.400665 6.479618 7.240562 1.104493 3.406840 7.874893 8.533624 2.192100 3.936855 8.877044 3.504794 2.909733 4.704231 5.003330 2.835671 3.692773 5.158765 4.369269 3.070442 4.303172 5.818719 6.696442 7.478581 7.203011 0.000000 3.839582 7.369285 2.156078 5.082093 3.593308 6.149779 2.796806 5.591214 4.630601 7.486621 8.606392 1.119776 2.757564 8.865611 9.859379 2.185637 3.360614 9.993024 2.826544 3.951073 5.888040 6.545755 2.565318 3.703074 6.520368 6.009822 4.401307 5.300896 6.696056 7.580675 8.747431 8.710625 1.785011 0.000000 5.352065 8.578939 2.162555 6.333861 4.211342 7.644170 2.807345 6.434383 5.050225 8.467657 9.984450 2.767131 1.121892 9.598875 11.000995 3.369736 2.180316 10.944936 2.830188 5.154701 7.578990 8.197715 2.871954 2.906149 7.136235 7.028073 4.878237 5.201977 7.476760 8.745923 10.295906 10.195566 3.758325 2.586381 0.000000 5.833340 8.261473 2.115335 6.078315 3.866863 7.506847 2.647498 5.782015 4.250821 8.212458 9.699915 3.411060 1.107090 9.165498 10.560262 3.935481 2.186960 10.545189 3.505135 5.127599 7.695451 8.040081 3.280692 2.236675 6.338710 6.370139 4.063489 4.085333 7.200449 8.708397 10.194753 9.875387 4.219087 3.756270 1.795601 0.000000 5.836668 2.763536 7.972331 4.379520 5.580740 4.090407 6.734176 4.430016 5.419318 2.170783 3.353605 8.566058 9.083952 1.107666 2.820137 9.844598 10.316259 2.182061 10.832069 5.076891 4.674360 4.788097 6.897106 6.717610 3.533803 5.091284 6.437187 5.335353 2.496212 3.095612 4.056049 4.164972 7.900757 8.948399 9.477927 8.843917 0.000000 5.674050 3.443180 8.482187 5.064217 6.139752 4.634071 7.114269 5.541886 6.385342 2.174596 3.936011 8.982622 9.537478 1.106818 3.504223 10.391028 10.892086 2.196224 11.341976 5.438707 4.815210 5.503391 6.998386 7.129366 4.849644 6.323003 7.451875 6.378697 2.530113 2.487201 4.180940 4.979028 8.347571 9.150761 9.730939 9.353460 1.787693 0.000000 7.451137 3.442176 10.218462 5.806231 7.856745 4.636738 9.235931 6.125774 7.604877 3.932828 2.177582 10.344223 11.580456 3.504668 1.107212 11.434090 12.599585 2.197480 12.735330 6.926417 5.089037 4.618887 9.342585 9.583333 5.563884 6.180487 8.347524 7.940627 4.978441 4.169887 2.476143 2.527573 9.394675 10.757372 12.014204 11.609607 3.842099 4.359496 0.000000 6.946305 2.762223 9.127132 4.907506 6.764514 4.091959 8.151404 4.875008 6.304226 3.352615 2.169146 9.454185 10.428646 2.819243 1.107450 10.524326 11.437673 2.181875 11.736162 6.079561 4.847386 4.180715 8.418216 8.370641 4.124086 4.983450 7.074008 6.485815 4.172368 4.048799 3.089707 2.480301 8.586047 9.976291 10.955685 10.343029 2.651413 3.840650 1.788527 0.000000 5.837427 7.973578 2.763552 5.581667 4.379598 6.735742 4.090421 5.419959 4.430088 8.566225 9.085937 2.170783 3.353627 9.844647 10.318000 1.107667 2.820142 10.832887 2.182064 5.077035 6.898568 6.719938 4.674271 4.788162 6.437650 5.336318 3.533850 5.090965 7.900216 8.948537 9.479862 8.846655 2.496211 3.095609 4.056044 4.165010 9.671748 10.399047 11.159953 10.174442 0.000000 5.675317 8.484119 3.443186 6.141219 5.064512 7.116576 4.634096 6.386402 5.542199 8.983438 9.540196 2.174603 3.936005 10.391683 10.894500 1.106818 3.504224 11.343442 2.196233 5.439234 7.000652 7.132537 4.815114 5.503354 7.452792 6.380091 4.849844 6.322890 8.347639 9.151573 9.733675 9.356936 2.530134 2.487200 4.180899 4.979030 10.399619 10.876055 11.691157 10.924278 1.787691 0.000000 7.451947 10.218239 3.442160 7.857022 5.806093 9.236540 4.636714 7.604670 6.125284 10.342753 11.580737 3.932836 2.177578 11.432025 12.599255 3.504670 1.107211 12.733899 2.197478 6.926516 9.343400 9.584641 5.089237 4.618682 8.346874 7.940732 5.563651 6.179332 9.392683 10.755937 12.014508 11.610719 4.978440 4.169917 2.476158 2.527557 11.157801 11.688306 13.595378 12.402487 3.842099 4.359501 0.000000 6.946796 9.126932 2.762176 6.764620 4.907243 8.151850 4.091890 6.303930 4.874439 9.452840 10.429009 3.352583 2.169144 10.522565 11.437580 2.819230 1.107451 11.735065 2.181873 6.079416 8.418774 8.371739 4.847438 4.180633 7.073333 6.485817 4.123755 4.982298 8.584136 9.974973 10.956040 10.344177 4.172322 4.048783 3.089708 2.480315 10.172605 10.921828 12.402746 11.157462 2.651403 3.840643 1.788530 0.000000 6.473224 3.363519 9.773472 5.656037 7.380247 4.610857 8.560388 6.314631 7.537762 2.820636 2.828021 9.966430 11.023119 2.180110 2.181099 11.275727 12.250074 1.109893 12.449883 6.367094 4.693762 5.122071 8.425024 8.832089 5.755132 6.769948 8.468580 7.802553 3.834898 2.651486 2.657734 3.843103 9.125109 10.158975 11.254299 11.020211 3.093785 2.499434 2.501107 3.093980 11.222584 11.568605 13.161811 12.243724 0.000000 7.484371 3.935012 10.233962 6.211133 7.803592 5.392752 9.011352 6.477632 7.690996 3.504377 3.506671 10.638762 11.424354 2.196223 2.193484 11.910692 12.642089 1.106521 13.019698 7.035816 5.784387 5.853699 9.049378 9.107515 5.668937 6.911146 8.644682 7.741279 4.357545 3.842055 3.841613 4.351558 9.852528 10.957156 11.766179 11.266337 2.509044 2.559683 2.556258 2.505977 11.743154 12.331102 13.524916 12.516950 1.781485 0.000000 6.474557 9.774425 3.363516 7.381278 5.656210 8.562023 4.610872 7.538292 6.314606 9.966163 11.024690 2.820659 2.827995 11.275021 12.251133 2.180116 2.181095 12.449887 1.109893 6.367596 8.426807 8.834522 4.693874 5.121870 8.468811 7.803403 5.755166 6.769345 9.124222 10.158723 11.255906 11.022588 3.834925 2.651526 2.657680 3.843073 11.221800 11.567141 13.163245 12.244831 3.093788 2.499440 2.501111 3.093978 12.700770 13.372838 0.000000 7.485477 10.234947 3.935008 7.804481 6.211184 9.012910 5.392752 7.691405 6.477484 10.638527 11.426102 3.504392 3.506663 11.910095 12.643392 2.196232 2.193484 13.019922 1.106522 7.036103 9.051021 9.109906 5.784446 5.853588 8.644784 7.742038 5.668858 6.910415 9.851582 10.956975 11.767982 11.268928 4.357562 3.842083 3.841582 4.351555 11.742431 12.329760 13.526679 12.518281 2.509045 2.559698 2.556250 2.505987 13.373092 13.920182 1.781486 0.000000 0.8794346 0.1173962 0.1159944 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= 250 250 250 250 250 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 16290 NPrTT= 79904 LenC2= 13717 LenP2D= 42181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.38D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 248 249 249 249 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1203.94635806513 -1204.03194155836 -0.085583493233 -1204.26018005340 -0.228238495033 -1204.26138696313 -0.001206909739 -1204.26943920145 -0.008052238316 -1204.26983873114 -0.000399529693 -1204.26992961853 -0.000090887390 -1204.26993956237 -0.000009943838 -1204.26945030465 0.000489257726 -1204.26945279835 -0.000002493702 -1204.26945256502 0.000000233330 -1204.26945292348 -0.000000358467 -1204.26945293244 -0.000000008959 -1204.26945293375 -0.000000001312 -1204.26945293389 -0.000000000131 -1204.26945293388 0.000000000010 -1204.26945293 16 1.199074221225e+03 -6.411938066114e+03 2.212847880348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230902 IEndB= 230902 NGot= 402653184 MDV= 402508883 LenX= 402508883 LenY= 402438746 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. 7.29057344e-04 1.30165752e-03 -1.51988166e+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 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000005067 -0.000022415 0.034998261 -0.002627125 -0.014298388 0.011384827 0.002650034 0.014304468 0.011390252 -0.005020148 0.011733155 -0.008516710 0.005011061 -0.011716894 -0.008518488 0.006090820 -0.000894036 -0.008213478 -0.006104261 0.000884414 -0.008201772 -0.005950775 -0.006893127 0.000841591 0.005948741 0.006897692 0.000849818 0.009399729 0.006422055 -0.007813782 0.005518748 0.003294563 -0.008881643 -0.009397894 -0.006440592 -0.007820423 -0.005510674 -0.003289511 -0.008881558 0.001719276 0.005855338 0.002203969 -0.003222114 -0.004285143 -0.003835140 -0.001718061 -0.005861106 0.002207921 0.003226194 0.004288810 -0.003836700 -0.005284561 0.004030850 -0.001239193 0.005283352 -0.004026533 -0.001240291 -0.000025285 0.000012242 -0.013220512 0.002622022 0.004137387 -0.006345224 -0.003600939 0.007103544 0.001559074 -0.002623538 -0.004122518 -0.006359608 0.003605550 -0.007102913 0.001535523 0.001592706 -0.002168906 0.006208146 0.000647520 0.002020536 -0.001008119 -0.001596249 0.002161932 0.006209121 -0.000646112 -0.002017719 -0.001010208 -0.004362846 -0.003934426 0.000012886 -0.001822597 -0.003621435 0.001927673 -0.001348530 -0.000507066 0.004309931 0.000232260 0.001550760 0.002358468 0.004369469 0.003930592 0.000016084 0.001824822 0.003618637 0.001934652 0.001353643 0.000508017 0.004309242 -0.000228735 -0.001551235 0.002356761 0.000552613 -0.001714339 -0.000398377 0.000109711 0.000282008 0.001798177 -0.001409846 -0.001671388 0.000385394 0.001774510 -0.000076692 0.001055982 -0.000553886 0.001715001 -0.000396930 -0.000107833 -0.000283160 0.001797863 0.001410134 0.001670973 0.000384885 -0.001775092 0.000075516 0.001055906 0.000475779 -0.001686437 0.002005618 -0.000841362 0.000653816 -0.000683150 -0.000475253 0.001685474 0.002006639 0.000840086 -0.000651799 -0.000683359 0.034998261 0.005523724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1204.28084703408 -1204.28088675817 -0.000039724092 -1204.28091606378 -0.000029305615 -1204.28091737149 -0.000001307703 -1204.28091790867 -0.000000537183 -1204.28091824865 -0.000000339976 -1204.28091830351 -0.000000054867 -1204.28091830488 -0.000000001366 -1204.28091830500 -0.000000000122 -1204.28091830501 -0.000000000010 -1204.28091831 10 1.199057687535e+03 -6.368625972606e+03 2.191005061831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230902 IEndB= 230902 NGot= 402653184 MDV= 402508883 LenX= 402508883 LenY= 402438746 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.010682 -14.027416 -14.027415 -13.985619 -13.985613 -9.991237 -9.949479 -9.949472 -9.941628 -9.941554 -9.916239 -9.916235 -9.906676 -9.906664 -9.888816 -9.888812 -9.887649 -9.887643 -9.885317 -9.885310 -7.612557 -5.636921 -5.627631 -5.623900 -0.925167 -0.859441 -0.836430 -0.806432 -0.720987 -0.711969 -0.710264 -0.674273 -0.674195 -0.659648 -0.616508 -0.610607 -0.580113 -0.559835 -0.556880 -0.556694 -0.536591 -0.489793 -0.486989 -0.485948 -0.456658 -0.455567 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2.644272 2.729761 2.771545 2.728245 2.740937 2.683766 2.716596 2.827516 2.811048 2.712018 2.793090 2.913589 3.103585 2.974203 2.778734 2.787234 2.884158 3.146100 2.916457 3.684591 3.715695 3.934951 3.908642 13.854670 13.923991 13.844664 29.739433 57.390395 57.404430 57.406352 57.410638 57.398735 57.402849 57.412262 57.412552 57.387547 57.400929 57.395686 57.377872 57.375604 57.379410 57.381716 80.076434 80.069998 80.073801 80.073089 495.162677 1.199057687535D+03 PT6099.300S 2018-03-15T03:44:39.000+01:00 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 S N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.016187 -0.097717 -0.097675 -0.087748 -0.087640 -0.354835 -0.354905 -0.372982 -0.372959 -0.365533 -0.365902 -0.365585 -0.365938 -0.399019 -0.390177 -0.398991 -0.390169 -0.401295 -0.401304 -0.257648 0.248178 0.212722 0.248186 0.212774 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0.14566 -0.23214 -0.10895 0.22992 -0.52975 0.20149 0.78925 -0.87188 0.02000 -0.00086 -0.05091 -0.02238 0.00542 -0.04543 0.05348 0.03911 0.04376 0.04030 0.00433 0.00775 0.02776 0.03854 -0.03130 0.04397 -0.04610 0.03240 -0.02929 0.01670 0.00279 0.06203 -0.06167 -0.00417 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|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 0.74102 1.22740 0.97717 1.00946 1.06146 0.84644 1.80622 1.80311 1.78694 0.21066 0.21144 0.21394 0.78509 0.74085 0.53866 0.91860 0.87881 0.28618 1.15941 0.83086 0.83060 0.75083 0.89959 0.92769 1.18393 0.05689 0.07878 0.36854 1.15941 0.83086 0.83060 0.75083 0.89957 0.92760 1.18403 0.05685 0.07863 0.36871 1.15917 0.83111 0.82006 0.68316 1.02013 1.13561 0.93115 0.16930 0.33702 0.02320 1.15917 0.83111 0.82007 0.68315 1.02029 1.13545 0.93116 0.16939 0.33687 0.02323 1.17434 0.81421 0.73790 0.64053 0.76507 0.87930 0.97134 0.01570 0.12989 0.21830 1.17434 0.81421 0.73790 0.64055 0.76509 0.87939 0.97122 0.01570 0.12997 0.21821 1.17430 0.81423 0.73362 0.63037 0.90456 0.94330 0.79113 0.10496 0.20139 0.07539 1.17430 0.81423 0.73362 0.63037 0.90460 0.94335 0.79103 0.10500 0.20144 0.07531 1.17433 0.81419 0.73094 0.63312 0.92874 0.82372 0.87694 0.14139 0.07689 0.16173 1.17434 0.81423 0.73133 0.62798 0.82114 0.87740 0.92643 0.04925 0.13701 0.20300 1.17433 0.81419 0.73094 0.63312 0.92869 0.82370 0.87701 0.14128 0.07693 0.16180 1.17434 0.81423 0.73133 0.62798 0.82122 0.87734 0.92642 0.04929 0.13700 0.20297 1.17429 0.81423 0.72395 0.62187 0.85737 0.88799 0.91418 0.05645 0.15231 0.18998 1.17430 0.81423 0.72427 0.62188 0.88621 0.87284 0.89810 0.11831 0.10242 0.17308 1.17429 0.81423 0.72395 0.62187 0.85737 0.88800 0.91416 0.05643 0.15234 0.18997 1.17430 0.81423 0.72427 0.62188 0.88617 0.87287 0.89812 0.11823 0.10248 0.17310 1.17431 0.81428 0.72422 0.61365 0.88182 0.86915 0.90183 0.14534 0.10097 0.17339 1.17431 0.81428 0.72422 0.61365 0.88184 0.86911 0.90186 0.14540 0.10083 0.17346 1.17457 0.81420 0.77889 0.45918 0.80806 0.76399 0.93283 0.19627 0.23186 0.03205 0.50401 0.25223 0.51603 0.27184 0.50401 0.25224 0.51603 0.27183 0.51219 0.23365 0.51492 0.25983 0.51219 0.23365 0.51492 0.25984 0.51601 0.24768 0.51046 0.29933 0.51081 0.31385 0.51724 0.27555 0.51601 0.24769 0.51046 0.29934 0.51082 0.31385 0.51724 0.27555 0.51252 0.28991 0.51362 0.28995 0.51379 0.29398 0.51237 0.28748 0.51252 0.28990 0.51362 0.28995 0.51379 0.29398 0.51237 0.28748 0.51287 0.29502 0.51565 0.27132 0.51287 0.29502 0.51565 0.27132 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 S N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.043451 -0.087102 -0.087103 -0.109916 -0.109869 -0.346582 -0.346578 -0.373245 -0.373262 -0.361996 -0.362126 -0.362004 -0.362128 -0.392626 -0.385635 -0.392619 -0.385636 -0.398973 -0.398971 -0.191906 0.243753 0.212129 0.243752 0.212137 0.254159 0.225249 0.254163 0.225243 0.236305 0.190210 0.175333 0.207203 0.236301 0.190198 0.175331 0.207201 0.197571 0.196433 0.192230 0.200147 0.197578 0.196436 0.192231 0.200148 0.192111 0.213033 0.192109 0.213036 0.00000 5.18240258e-04 1.02760741e-03 -1.57788768e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0013 0.0026 -4.0106 4.0106 -116.2525 -126.2001 -137.4497 3.9276 0.0038 0.0088 10.3816 0.4340 -10.8156 3.9276 0.0038 0.0088 -0.1087 -0.0273 -73.3450 -0.0379 -0.0167 -0.5852 -0.0320 0.0000 -21.1937 -0.7972 -10903.7925 -897.2572 -1040.2579 88.4934 -0.5499 68.1459 0.0797 -0.6299 0.1057 -1974.5974 -2049.7980 -317.1127 0.0483 -0.1861 12.8752 0 -1204.2809183 8.354E-9 9.313E-6 7.7184696,0.3226816,-8.0411512,2.9200593,0.0027907,0.0065498 C01 [X(C15H28N4S1)] 0.0005182 0.0010276 -1.5778877 @ 0.000015555 -0.000017597 0.000005338 -0.000016888 0.000011271 -0.000007281 0.000023461 -0.000005540 -0.000003903 0.000005578 -0.000006241 0.000013959 0.000019993 -0.000028562 0.000022349 0.000020923 -0.000017990 0.000007366 -0.000018595 0.000000896 0.000001578 -0.000002957 -0.000000507 -0.000005102 0.000002316 0.000000832 -0.000007305 0.000001968 -0.000006039 -0.000002260 0.000006822 -0.000002006 0.000005430 -0.000003765 0.000007300 -0.000003016 -0.000003670 0.000001171 0.000003228 0.000000884 0.000004209 0.000001079 0.000006231 -0.000004335 -0.000002243 -0.000000082 -0.000001638 -0.000000161 0.000002813 -0.000000498 -0.000001579 -0.000002346 -0.000001155 0.000003739 -0.000006259 0.000001141 0.000005781 -0.000042371 0.000065421 -0.000026338 -0.000007508 -0.000000105 -0.000000973 -0.000004278 -0.000003665 -0.000001601 0.000002460 0.000000756 -0.000003069 -0.000000269 0.000004487 -0.000001620 -0.000000656 -0.000003134 0.000003086 0.000002506 -0.000003785 0.000000112 -0.000003123 0.000002793 -0.000003544 0.000002806 0.000003403 0.000003989 -0.000001891 0.000002278 0.000002479 0.000002612 0.000003332 -0.000000652 -0.000000254 0.000000341 -0.000003520 -0.000001573 -0.000002723 -0.000001363 -0.000002296 -0.000006448 0.000001165 -0.000000116 -0.000002792 0.000000978 0.000000599 0.000000326 -0.000003166 0.000000937 0.000004133 -0.000001511 -0.000000364 -0.000000863 0.000000515 -0.000000209 -0.000000818 -0.000000045 0.000000288 -0.000002290 -0.000000470 -0.000000468 -0.000001510 0.000001135 0.000000449 0.000001153 0.000001121 0.000000608 0.000000952 -0.000000166 0.000000543 0.000002271 -0.000000981 0.000000653 0.000002257 0.000001319 -0.000000689 0.000000158 -0.000001766 -0.000001695 -0.000000152 -0.000000453 0.000000737 -0.000000518 -0.000001571 0.000000581 0.000000030 -0.000000087 268.2522999999998 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,9,6,7,20,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)/CRV:15.3,20.1/rA:48S1NNNNCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s4;s5s8;s2;s2;s3;s3;s10;s11;s12;s13;s14s15;s16s17;s1s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000272041 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C15H28N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.2522999999998 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,9,6,7,20,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)/CRV:15.3,20.1/rA:48S1NNNNCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s4;s5s8;s2;s2;s3;s3;s10;s11;s12;s13;s14s15;s16s17;s1s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30623.inp" -scrdir="/scratch/" chk=000272041-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 000272041 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 32 14 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000067 0.000016 0.024950 0.007828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.940383e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1774.2822690097 264 604 264 81 81 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2522999999998 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,9,6,7,20,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)/CRV:15.3,20.1/rA:48S1NNNNCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s4;s5s8;s2;s2;s3;s3;s10;s11;s12;s13;s14s15;s16s17;s1s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.213708 0.000000 4.214204 6.811051 0.000000 2.779493 2.432825 4.449042 0.000000 2.779503 4.448659 2.432822 2.239638 0.000000 3.258650 1.481914 5.817287 1.458500 3.650284 0.000000 3.258746 5.816709 1.481909 3.650334 1.458506 5.005304 0.000000 4.056950 3.066894 4.415797 1.482015 2.378245 2.564056 3.787017 0.000000 4.056958 4.415649 3.066794 2.378258 1.482010 3.787027 2.564047 1.555808 0.000000 3.994450 1.488751 6.966293 3.062195 4.570500 2.470951 5.745914 3.820009 4.845457 0.000000 5.396920 1.484560 8.173590 3.728594 5.867063 2.470275 7.250288 4.288439 5.749510 2.464585 0.000000 3.995451 6.967345 1.488751 4.571593 3.062470 5.747458 2.470968 4.846226 3.820270 7.248801 8.206734 0.000000 5.397534 8.173225 1.484557 5.867286 3.728503 7.250695 2.470259 5.749383 4.288099 8.205206 9.572144 2.464581 0.000000 5.447978 2.491437 8.146715 4.369551 5.732870 3.824575 6.871567 4.773247 5.807355 1.540976 2.938655 8.591722 9.303914 0.000000 6.576510 2.490567 9.233515 4.877020 6.844395 3.826512 8.209657 5.171674 6.606796 2.936146 1.543293 9.440738 10.566971 2.535994 0.000000 5.449027 8.148043 2.491442 5.733993 4.369733 6.873340 3.824589 5.808105 4.773388 8.591929 9.305925 1.540982 2.938655 9.927821 10.573850 0.000000 6.577266 9.233505 2.490546 6.844750 4.876903 8.210371 3.826482 6.606719 5.171269 9.439530 10.567488 2.936144 1.543288 10.572169 11.623490 2.535994 0.000000 6.478544 2.936856 9.384289 5.261395 6.955300 4.357727 8.187955 5.683847 6.930382 2.538110 2.543088 9.696365 10.622732 1.546050 1.546705 10.969743 11.824212 0.000000 6.479646 9.385128 2.936852 6.956173 5.261475 8.189408 4.357729 6.930797 5.683739 9.696004 10.624228 2.538125 2.543077 10.969006 11.825251 1.546057 1.546702 12.118752 0.000000 1.722938 3.489025 3.489120 1.388536 1.388537 2.528988 2.529018 2.388949 2.388930 3.624426 4.847848 3.624877 4.847949 4.991241 5.967770 4.991603 5.967853 6.086067 6.086394 0.000000 2.661017 2.181756 5.928338 2.064178 3.915682 1.114429 5.092975 3.447913 4.416898 2.690726 2.960932 5.677357 7.337089 4.179734 4.364514 6.872357 8.336918 4.693770 8.189319 2.580007 0.000000 4.079369 2.100202 6.250367 2.103323 4.283818 1.108584 5.656539 2.847568 4.178772 3.395768 2.539096 6.044592 7.723124 4.589462 3.981885 6.977638 8.516641 4.851444 8.385292 3.289197 1.808210 0.000000 2.661110 5.927729 2.181763 3.915735 2.064211 5.092945 1.114429 4.416915 3.447931 5.675835 7.336536 2.690623 2.961111 6.870610 8.336061 4.179675 4.364642 8.187771 4.693839 2.580077 4.944339 5.841942 0.000000 4.079214 6.249242 2.100175 4.283617 2.103311 5.656131 1.108583 4.178590 2.847581 6.042398 7.722118 3.395725 2.538904 6.975081 8.515238 4.589432 3.981734 8.383052 4.851314 3.289169 5.841596 6.366489 1.808212 0.000000 4.640790 2.783761 5.229025 2.127583 3.068407 2.856030 4.424649 1.105164 2.233826 3.417851 3.979666 5.819511 6.463192 4.058338 4.560205 6.827348 7.404703 4.992188 7.868070 3.067344 3.832185 3.240652 5.029217 4.598171 0.000000 4.787053 3.469437 4.906540 2.137047 3.216563 2.868579 4.560725 1.105684 2.225046 4.526526 4.406993 5.161374 6.261199 5.442970 5.346833 5.885740 6.902307 6.126252 7.103010 3.190846 3.819034 2.707841 5.240344 5.028193 1.789131 0.000000 4.640801 5.229111 2.783828 3.068439 2.127562 4.424822 2.856179 2.233858 1.105164 5.818912 6.463676 3.418071 3.979591 6.826797 7.405160 4.058452 4.560018 7.867955 4.992157 3.067132 5.029286 4.598613 3.832247 3.240987 3.059970 2.417404 0.000000 4.787051 4.906174 3.468958 3.216554 2.137052 4.560600 2.868397 2.225021 1.105685 5.160379 6.261058 4.526412 4.406112 5.884676 6.902079 5.442666 5.345823 7.102269 6.125579 3.190978 5.240254 5.028184 3.818985 2.707665 2.417320 2.933022 1.789142 0.000000 3.367103 2.115673 6.072428 2.673922 3.703940 2.636061 4.775312 3.400131 4.125721 1.104496 3.406845 6.479068 7.238589 2.192090 3.936865 7.874418 8.531865 3.504779 8.876033 2.909239 2.835912 3.692728 4.702528 5.000856 3.070081 4.302909 5.157731 4.367968 0.000000 3.838214 2.156084 7.368123 3.592933 5.080839 2.796783 6.148041 4.630285 5.590359 1.119777 2.757574 7.486512 8.604810 2.185635 3.360604 8.865789 9.858182 2.826518 9.992678 3.950382 2.565372 3.703221 5.886231 6.543376 4.401059 5.300965 6.519671 6.008758 1.785017 0.000000 5.351199 2.162551 8.579178 4.211292 6.333448 2.807322 7.643567 5.050425 6.434347 2.767144 1.121893 8.469086 9.984383 3.369763 2.180318 9.600858 11.001506 2.830221 10.946450 5.154384 2.871677 2.906420 7.578201 8.196504 4.878227 5.202701 7.136546 7.027784 3.758338 2.586402 0.000000 5.833050 2.115340 8.262501 3.867122 6.078516 2.647541 7.507017 4.251385 5.782535 3.411065 1.107092 8.214647 9.700658 3.935472 2.186964 9.168260 10.561577 3.505143 10.547491 5.127710 3.280492 2.236873 7.695434 8.039713 4.063656 4.086469 6.339657 6.370389 4.219095 3.756289 1.795599 0.000000 3.367975 6.073945 2.115671 3.705324 2.674312 4.777175 2.636079 4.126844 3.400665 6.479618 7.240563 1.104492 3.406839 7.874893 8.533625 2.192099 3.936855 8.877044 3.504794 2.909733 4.704231 5.003331 2.835671 3.692773 5.158765 4.369269 3.070442 4.303172 5.818719 6.696442 7.478581 7.203011 0.000000 3.839581 7.369285 2.156078 5.082092 3.593308 6.149778 2.796805 5.591214 4.630601 7.486621 8.606392 1.119776 2.757564 8.865611 9.859379 2.185637 3.360615 9.993023 2.826544 3.951073 5.888040 6.545755 2.565317 3.703075 6.520367 6.009821 4.401307 5.300895 6.696056 7.580674 8.747431 8.710624 1.785010 0.000000 5.352065 8.578939 2.162554 6.333861 4.211341 7.644169 2.807344 6.434382 5.050225 8.467656 9.984450 2.767130 1.121892 9.598874 11.000996 3.369736 2.180316 10.944935 2.830187 5.154701 7.578990 8.197715 2.871954 2.906149 7.136234 7.028072 4.878236 5.201976 7.476760 8.745923 10.295905 10.195565 3.758324 2.586380 0.000000 5.833340 8.261473 2.115334 6.078315 3.866862 7.506846 2.647497 5.782015 4.250821 8.212458 9.699915 3.411060 1.107090 9.165497 10.560263 3.935481 2.186961 10.545188 3.505134 5.127598 7.695450 8.040081 3.280691 2.236675 6.338709 6.370139 4.063489 4.085332 7.200449 8.708396 10.194753 9.875386 4.219086 3.756269 1.795601 0.000000 5.836668 2.763536 7.972332 4.379521 5.580741 4.090407 6.734177 4.430016 5.419319 2.170783 3.353605 8.566057 9.083952 1.107666 2.820137 9.844598 10.316259 2.182060 10.832069 5.076891 4.674359 4.788097 6.897106 6.717610 3.533803 5.091284 6.437187 5.335353 2.496212 3.095611 4.056049 4.164972 7.900757 8.948399 9.477926 8.843917 0.000000 5.674050 3.443180 8.482188 5.064217 6.139753 4.634072 7.114270 5.541885 6.385342 2.174596 3.936011 8.982622 9.537478 1.106818 3.504223 10.391027 10.892087 2.196224 11.341976 5.438707 4.815209 5.503391 6.998386 7.129366 4.849644 6.323003 7.451875 6.378697 2.530113 2.487202 4.180940 4.979028 8.347571 9.150761 9.730939 9.353459 1.787693 0.000000 7.451137 3.442176 10.218463 5.806231 7.856745 4.636739 9.235931 6.125774 7.604878 3.932829 2.177582 10.344222 11.580456 3.504668 1.107212 11.434090 12.599586 2.197481 12.735331 6.926417 5.089037 4.618886 9.342586 9.583333 5.563884 6.180488 8.347524 7.940627 4.978441 4.169887 2.476143 2.527573 9.394675 10.757371 12.014204 11.609607 3.842099 4.359496 0.000000 6.946305 2.762222 9.127132 4.907506 6.764514 4.091959 8.151404 4.875008 6.304226 3.352615 2.169146 9.454184 10.428645 2.819243 1.107450 10.524325 11.437673 2.181875 11.736162 6.079561 4.847385 4.180714 8.418216 8.370641 4.124086 4.983451 7.074008 6.485815 4.172367 4.048799 3.089707 2.480301 8.586047 9.976291 10.955685 10.343028 2.651413 3.840650 1.788526 0.000000 5.837428 7.973578 2.763552 5.581667 4.379597 6.735742 4.090421 5.419959 4.430087 8.566225 9.085937 2.170784 3.353626 9.844647 10.318000 1.107667 2.820143 10.832887 2.182065 5.077035 6.898568 6.719938 4.674271 4.788163 6.437650 5.336318 3.533850 5.090965 7.900216 8.948536 9.479862 8.846654 2.496211 3.095610 4.056044 4.165010 9.671748 10.399047 11.159952 10.174442 0.000000 5.675317 8.484120 3.443186 6.141219 5.064511 7.116576 4.634095 6.386402 5.542199 8.983438 9.540197 2.174604 3.936004 10.391684 10.894501 1.106819 3.504224 11.343442 2.196233 5.439234 7.000653 7.132537 4.815114 5.503355 7.452792 6.380091 4.849844 6.322890 8.347639 9.151573 9.733675 9.356936 2.530134 2.487201 4.180898 4.979029 10.399619 10.876055 11.691158 10.924278 1.787692 0.000000 7.451947 10.218240 3.442159 7.857022 5.806093 9.236540 4.636714 7.604670 6.125284 10.342753 11.580738 3.932837 2.177578 11.432025 12.599255 3.504670 1.107211 12.733899 2.197478 6.926517 9.343400 9.584642 5.089238 4.618682 8.346874 7.940731 5.563652 6.179332 9.392684 10.755937 12.014508 11.610719 4.978440 4.169917 2.476158 2.527557 11.157802 11.688307 13.595378 12.402488 3.842099 4.359500 0.000000 6.946796 9.126932 2.762175 6.764620 4.907242 8.151850 4.091889 6.303930 4.874438 9.452839 10.429009 3.352583 2.169144 10.522565 11.437580 2.819230 1.107451 11.735064 2.181873 6.079416 8.418774 8.371739 4.847437 4.180633 7.073332 6.485816 4.123754 4.982298 8.584136 9.974973 10.956040 10.344176 4.172322 4.048783 3.089709 2.480315 10.172605 10.921828 12.402746 11.157461 2.651403 3.840643 1.788530 0.000000 6.473224 3.363519 9.773473 5.656037 7.380248 4.610858 8.560388 6.314630 7.537763 2.820636 2.828021 9.966430 11.023119 2.180110 2.181099 11.275727 12.250075 1.109893 12.449883 6.367094 4.693762 5.122071 8.425024 8.832089 5.755132 6.769949 8.468580 7.802553 3.834898 2.651486 2.657734 3.843104 9.125110 10.158975 11.254298 11.020210 3.093785 2.499433 2.501108 3.093979 11.222584 11.568605 13.161811 12.243723 0.000000 7.484371 3.935012 10.233963 6.211133 7.803593 5.392752 9.011353 6.477632 7.690997 3.504377 3.506670 10.638762 11.424354 2.196223 2.193485 11.910692 12.642090 1.106522 13.019698 7.035816 5.784387 5.853699 9.049378 9.107516 5.668937 6.911147 8.644682 7.741279 4.357545 3.842056 3.841613 4.351559 9.852529 10.957156 11.766179 11.266337 2.509044 2.559683 2.556259 2.505977 11.743154 12.331103 13.524917 12.516950 1.781484 0.000000 6.474557 9.774425 3.363516 7.381278 5.656210 8.562023 4.610872 7.538292 6.314606 9.966163 11.024691 2.820659 2.827996 11.275021 12.251134 2.180116 2.181095 12.449887 1.109893 6.367596 8.426808 8.834523 4.693875 5.121871 8.468811 7.803403 5.755166 6.769346 9.124223 10.158723 11.255907 11.022588 3.834925 2.651526 2.657681 3.843073 11.221800 11.567141 13.163245 12.244831 3.093789 2.499440 2.501111 3.093979 12.700771 13.372838 0.000000 7.485478 10.234948 3.935008 7.804481 6.211184 9.012910 5.392751 7.691405 6.477484 10.638527 11.426102 3.504393 3.506663 11.910096 12.643392 2.196232 2.193484 13.019922 1.106522 7.036103 9.051022 9.109907 5.784446 5.853589 8.644784 7.742038 5.668858 6.910416 9.851582 10.956975 11.767982 11.268928 4.357562 3.842083 3.841582 4.351556 11.742432 12.329760 13.526679 12.518281 2.509046 2.559698 2.556250 2.505987 13.373092 13.920182 1.781485 0.000000 C15H28N4S 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 0 268.2522999999998 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,8,9,6,7,20,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)/CRV:15.3,20.1/rA:48S1NNNNCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s4;s5s8;s2;s2;s3;s3;s10;s11;s12;s13;s14s15;s16s17;s1s4s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8794345 0.1173961 0.1159944 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= 16290 NPrTT= 79904 LenC2= 13717 LenP2D= 42181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 2.38D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 248 248 248 248 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1203.95817801048 -1204.04041701768 -0.082239007205 -1204.26686715699 -0.226450139303 -1204.26503483979 0.001832317201 -1204.27766246059 -0.012627620802 -1204.28082472647 -0.003162265883 -1204.28091307361 -0.000088347138 -1204.28092051393 -0.000007440325 -1204.28091865401 0.000001859919 -1204.28091930553 -0.000000651517 -1204.28091929188 0.000000013651 -1204.28091936585 -0.000000073971 -1204.28091936805 -0.000000002203 -1204.28091936834 -0.000000000291 -1204.28091936843 -0.000000000086 -1204.28091936845 -0.000000000016 -1204.28091937 16 1.199057666768e+03 -6.368625838338e+03 2.191004983192e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353716. IVT= 231346 IEndB= 231346 NGot= 939524096 MDV= 327475061 LenX= 327475061 LenY= 327404924 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= 34980 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621136392. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 2.99D+02 1.12D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 8.97D+01 2.63D+00. 144 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 6.80D-01 8.05D-02. 144 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 3.65D-04 1.84D-03. 70 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.37D-08 1.65D-05. 4 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.42D-12 1.80D-07. 1 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 6.24D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 651 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.359 0.016 188.133 -10.617 0.022 168.837 328.383 0.045 381.229 -27.732 0.119 281.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4480.300S 2018-03-15T04:06:03.000+01:00 -88.01068 -14.02742 -14.02742 -13.98562 -13.98562 -9.99124 -9.94948 -9.94947 -9.94163 -9.94155 -9.91624 -9.91623 -9.90668 -9.90667 -9.88882 -9.88881 -9.88765 -9.88764 -9.88532 -9.88531 -7.61256 -5.63692 -5.62763 -5.62390 -0.92517 -0.85944 -0.83643 -0.80643 -0.72099 -0.71197 -0.71026 -0.67427 -0.67420 -0.65965 -0.61651 -0.61061 -0.58011 -0.55983 -0.55688 -0.55669 -0.53659 -0.48979 -0.48699 -0.48595 -0.45666 -0.45557 -0.43558 -0.43443 -0.43040 -0.40937 -0.40928 -0.39805 -0.39392 -0.38273 -0.38078 -0.37286 -0.36891 -0.36188 -0.35972 -0.34998 -0.34720 -0.33991 -0.33886 -0.33250 -0.32292 -0.32267 -0.30923 -0.30723 -0.29754 -0.29750 -0.27859 -0.27854 -0.27108 -0.27024 -0.26794 -0.26708 -0.19202 -0.17744 -0.17094 -0.16667 -0.15242 -0.01864 0.05532 0.07249 0.07997 0.09055 0.09485 0.09486 0.09885 0.10437 0.10505 0.10657 0.11098 0.11235 0.12369 0.12568 0.12808 0.13044 0.13089 0.13682 0.14091 0.14315 0.14690 0.15018 0.15589 0.16647 0.16773 0.16841 0.17112 0.17447 0.18476 0.18980 0.19510 0.19527 0.19716 0.19992 0.20402 0.20675 0.20768 0.20839 0.21537 0.21580 0.21602 0.21906 0.22830 0.23732 0.23994 0.24100 0.25030 0.25707 0.25768 0.26567 0.27242 0.27835 0.28212 0.29612 0.29643 0.30100 0.30462 0.31408 0.32124 0.33247 0.33342 0.33797 0.34279 0.34755 0.36029 0.36684 0.36701 0.37175 0.37630 0.37960 0.38892 0.39874 0.41203 0.42627 0.42981 0.43114 0.43758 0.43964 0.44902 0.45413 0.46105 0.46693 0.47684 0.48244 0.48943 0.49036 0.50748 0.51602 0.53390 0.54415 0.55664 0.56080 0.57136 0.58869 0.60408 0.63469 0.66519 0.66934 0.68019 0.73666 0.74826 0.75363 0.77560 0.77617 0.81907 0.82017 0.83011 0.84748 0.85049 0.85476 0.87470 0.88947 0.91413 0.93668 0.94981 0.95588 0.95862 0.96689 0.97587 0.97691 1.00149 1.00882 1.00982 1.01456 1.02715 1.03861 1.04897 1.09110 1.09184 1.10800 1.11015 1.11188 1.11415 1.13549 1.13964 1.14094 1.15046 1.16846 1.17163 1.17169 1.17654 1.19259 1.19602 1.20429 1.21347 1.23833 1.26679 1.27777 1.29907 1.36358 1.37473 1.41778 1.43304 1.46403 1.50710 1.53938 1.57664 1.59914 5.18469 5.22669 5.24610 7.45547 22.42257 22.47306 22.48431 22.52104 22.56680 22.57707 22.59180 22.59240 22.60985 22.62805 22.63340 22.67340 22.67369 22.68045 22.68385 31.51175 31.51379 31.54791 31.55327 191.69829 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 S N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.043454 -0.087125 -0.087127 -0.109912 -0.109864 -0.346610 -0.346599 -0.373238 -0.373260 -0.361991 -0.362104 -0.362002 -0.362110 -0.392624 -0.385655 -0.392605 -0.385648 -0.398956 -0.398964 -0.191890 0.243763 0.212132 0.243761 0.212137 0.254159 0.225245 0.254164 0.225240 0.236306 0.190212 0.175333 0.207200 0.236303 0.190199 0.175331 0.207199 0.197569 0.196432 0.192234 0.200151 0.197573 0.196433 0.192235 0.200150 0.192106 0.213029 0.192107 0.213031 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 S N N N N C C C C C C C C C C C C C C C -0.043454 -0.087125 -0.087127 -0.109912 -0.109864 0.109285 0.109300 0.106167 0.106145 0.064527 0.020429 0.064500 0.020421 0.001378 0.006730 0.001401 0.006738 0.006179 0.006174 -0.191890 0.00000 -3.28491562e-04 -1.57789677e+00 -1.24225244e-03 2.55358848e+02 1.57737999e-02 1.88133162e+02 -1.06174529e+01 2.16712178e-02 1.68837342e+02 -6.3341 -0.0016 -0.0010 0.0018 3.4557 12.9279 23.0313 29.2706 36.2705 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4826 28.9325 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