Gaussian 09 GINC-KIMIK2019 CBGUSER 000114398 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.23139999999984 0 1 AuxInfo=1/0/N:9,21,22,20,18,19,17,16,10,7,14,15,12,11,13,4,3,8,6,5,2,1/E:(2,3)(5,6)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:49NCCCC3C3CC3CCC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s2;s2;s7;s5;s6;s1s10;s8;s8;s11;s12s16;s14;s15;s18s19;s1;s1;s3;s4;s4;s7;s7;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2892.inp" -scrdir="/scratch/" chk=000114398.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 000114398 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 13 21 22 4 5 8 9 4 6 7 23 24 25 6 11 12 10 26 27 14 15 28 29 30 13 31 32 16 33 17 34 35 36 18 37 19 38 17 39 40 20 41 20 42 43 44 45 46 47 48 49 1.4581 1.464 1.4641 1.5628 1.5231 1.5361 1.5396 1.5438 1.5023 1.5212 1.0976 1.0958 1.1008 1.4055 1.3905 1.3872 1.5288 1.0972 1.0977 1.3918 1.3919 1.097 1.0966 1.0953 1.5277 1.0963 1.095 1.3961 1.0849 1.3961 1.0846 1.0981 1.0973 1.3949 1.0841 1.3949 1.0857 1.4014 1.0866 1.0866 1.3948 1.0861 1.3949 1.086 1.086 1.0943 1.0971 1.0962 1.0957 1.0959 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 21 4 4 4 5 5 8 4 4 4 6 6 7 2 2 2 3 3 24 2 2 6 3 3 5 3 3 3 10 10 26 2 2 14 2 2 2 28 28 29 7 7 7 13 13 31 5 5 16 6 6 17 1 1 1 10 10 35 8 8 18 8 8 19 11 11 17 12 12 16 14 14 20 15 15 20 18 18 19 1 1 1 44 44 45 1 1 1 47 47 48 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 22 5 8 9 8 9 9 6 7 23 7 23 23 3 24 25 24 25 25 6 11 11 5 12 12 10 26 27 26 27 27 14 15 15 28 29 30 29 30 30 13 31 32 31 32 32 16 33 33 17 34 34 10 35 36 35 36 36 18 37 37 19 38 38 17 39 39 16 40 40 20 41 41 20 42 42 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 110.6305 110.6165 110.2782 98.4251 110.8865 110.2843 115.2169 111.1168 110.35 100.0916 112.086 110.1413 115.343 108.3452 110.359 106.4978 112.8831 109.6015 111.6401 109.479 106.7279 111.2875 128.2255 120.486 110.6821 128.4106 120.8926 111.4704 109.6688 110.5568 108.8308 109.8384 106.3282 119.7755 119.7859 120.4386 111.4189 111.4002 112.1984 107.2316 106.7926 107.5229 111.1459 110.3778 106.7616 109.1903 111.6215 107.6705 118.7449 121.2542 119.9969 118.6356 121.4187 119.9457 110.3234 111.2537 109.5184 109.8866 108.5896 107.1804 119.7892 123.3366 116.8733 119.7705 121.626 118.5979 120.5954 119.756 119.6474 120.6322 119.7467 119.621 119.9909 120.0504 119.9586 120.0047 120.0166 119.9783 120.006 119.9989 119.995 111.9496 110.304 112.5612 104.6809 109.4604 107.5 110.6217 110.5609 112.1589 106.5228 108.41 108.3671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 22 13 13 13 22 22 22 13 13 13 21 21 21 5 5 5 8 8 8 9 9 9 4 4 8 8 9 9 4 4 5 5 9 9 4 4 4 5 5 5 8 8 8 6 6 6 7 7 7 23 23 23 4 4 7 7 23 23 4 4 4 6 6 6 23 23 23 2 2 11 11 2 2 6 6 3 3 5 5 3 3 3 26 26 26 27 27 27 2 2 15 15 2 2 14 14 7 7 7 31 31 31 32 32 32 5 5 33 33 6 6 34 34 8 8 37 37 8 8 38 38 11 11 39 39 14 14 41 41 15 15 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 10 35 36 10 35 36 44 45 46 44 45 46 47 48 49 47 48 49 3 24 25 3 24 25 3 24 25 6 11 6 11 6 11 14 15 14 15 14 15 28 29 30 28 29 30 28 29 30 2 24 25 2 24 25 2 24 25 5 12 5 12 5 12 10 26 27 10 26 27 10 26 27 3 12 3 12 16 33 16 33 17 34 17 34 13 31 32 13 31 32 13 31 32 18 37 18 37 19 38 19 38 1 35 36 1 35 36 1 35 36 17 39 17 39 16 40 16 40 20 41 20 41 20 42 20 42 12 40 12 40 19 43 19 43 18 43 18 43 58.903 -63.3238 178.373 -178.5969 59.1763 -59.1269 -73.3229 170.5444 50.4838 163.9797 47.8471 -72.2136 176.5736 58.8186 -62.2551 -60.7208 -178.4758 60.4504 -34.2998 -157.1516 84.0364 86.8653 -35.9866 -154.7986 -150.5967 86.5514 -32.2606 21.3966 -158.9714 -96.5159 83.1161 137.0478 -43.3201 -110.6721 69.3085 0.0013 179.982 126.828 -53.1913 62.2957 -178.0009 -57.3911 -45.7749 73.9284 -165.4618 -174.8518 -55.1485 65.4614 34.5798 158.2081 -83.8368 157.3594 -79.0123 38.9427 -79.3606 44.2677 162.2228 -21.1034 160.2978 -141.5587 39.8425 94.2049 -84.3939 64.7825 -174.6256 -57.6952 178.4491 -60.959 55.9714 -58.3748 62.217 179.1474 -0.4445 178.2761 179.891 -1.3885 -178.9178 0.3587 0.6843 179.9608 179.6787 -0.3638 1.2063 -178.8362 178.5633 -60.1285 56.6185 57.4812 178.7894 -64.4635 -58.5471 62.7611 179.5082 179.9909 0.3555 0.0104 -179.625 -179.9845 -0.8631 -0.004 179.1174 179.134 -57.8378 59.1027 57.1329 -179.8389 -62.8983 -61.7931 61.235 178.1756 0.1517 179.7494 -179.1342 0.4635 -0.3646 179.7394 179.6773 -0.2187 -0.0141 -179.9079 179.6444 -0.2494 0.0013 179.7858 -179.1466 0.6379 -0.3146 179.5815 -179.9127 -0.0166 0.0115 -179.9233 179.9054 -0.0294 -0.0051 179.9297 -179.7897 0.1452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87279 LenC2= 15103 LenP2D= 47121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.40D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00278 0.00350 0.00390 0.00448 0.00494 0.00563 0.00846 0.00937 0.01053 0.01298 0.01585 0.01685 0.02095 0.02116 0.02120 0.02124 0.02156 0.02157 0.02160 0.02162 0.02165 0.02180 0.02181 0.02196 0.02206 0.02268 0.02533 0.03385 0.03472 0.03557 0.03659 0.04215 0.04234 0.04844 0.04883 0.04954 0.05167 0.05424 0.05480 0.05512 0.05646 0.06644 0.07037 0.07059 0.07109 0.07443 0.07509 0.08143 0.08231 0.08313 0.08452 0.09603 0.11854 0.12191 0.12316 0.12995 0.13466 0.15361 0.15954 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16027 0.16070 0.16091 0.16196 0.17781 0.18532 0.18620 0.21390 0.21910 0.21942 0.21999 0.22003 0.22036 0.22700 0.23160 0.24550 0.25080 0.25827 0.26585 0.27024 0.28616 0.29002 0.29289 0.29639 0.30011 0.30712 0.31617 0.33603 0.33660 0.33922 0.33937 0.33974 0.33997 0.34002 0.34011 0.34025 0.34062 0.34112 0.34121 0.34151 0.34167 0.34255 0.34305 0.34385 0.34554 0.35204 0.35220 0.35262 0.35274 0.35287 0.35305 0.35405 0.35453 0.35556 0.36458 0.36946 0.39633 0.39673 0.42171 0.42591 0.42612 0.44421 0.45954 0.46083 0.46509 0.46812 0.46967 0.47114 0.49422 RFO step: Lambda=-2.46700093D-07. 1 2 3 0.00124823 0.00000150 0.00000000 0.00000076 0.00000047 0.00000047 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 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0.00041 0.00018 -0.00008 -0.00031 0.00106 0.00088 0.00091 0.00084 0.00066 0.00069 0.00086 0.00068 0.00071 0.00061 0.00089 -0.00060 -0.00032 -0.00067 -0.00058 0.00050 0.00059 0.00163 0.00136 0.00161 0.00186 0.00159 0.00184 0.00192 0.00165 0.00190 0.00015 0.00014 0.00003 0.00002 -0.00008 -0.00010 0.00014 0.00012 0.00026 0.00038 -0.00003 0.00010 -0.00004 -0.00016 -0.00013 -0.00025 0.00005 0.00007 0.00006 0.00008 0.00022 -0.00010 0.00009 -0.00022 -0.00032 -0.00001 -0.00020 0.00011 2.80328 2.79119 2.79195 2.97738 2.90262 2.93409 2.93425 2.94605 2.88946 2.92044 2.10282 2.08438 2.09634 2.68112 2.66280 2.66380 2.92166 2.09805 2.09713 2.67886 2.68740 2.08840 2.08867 2.08786 2.91390 2.09140 2.09475 2.67778 2.07208 2.67789 2.07181 2.12525 2.09418 2.67401 2.06863 2.66617 2.07303 2.67499 2.07118 2.07144 2.66805 2.07170 2.67407 2.07157 2.07090 2.08390 2.08760 2.11932 2.08813 2.08782 2.11847 1.97654 1.94829 1.94611 1.75655 1.92543 1.94855 1.95880 1.95900 1.91169 1.77464 1.99648 1.89796 2.00843 1.89573 1.88546 1.85145 1.96218 1.89650 1.97034 1.89585 1.88559 1.93636 2.24485 2.10192 1.92946 2.25188 2.10184 1.97494 1.90764 1.90244 1.90096 1.91553 1.85873 2.14288 2.08256 2.05774 1.92592 1.94242 1.94023 1.89181 1.88735 1.87407 1.95179 1.92593 1.89791 1.89018 1.92840 1.86790 2.08172 2.10703 2.09441 2.08082 2.10792 2.09440 1.98469 1.94542 1.87245 1.90245 1.89268 1.86119 2.11207 2.08745 2.08366 2.11699 2.08923 2.07697 2.09943 2.09309 2.09067 2.10061 2.09296 2.08960 2.10219 2.08665 2.09435 2.09745 2.09066 2.09508 2.07994 2.10233 2.10092 1.92753 1.90907 1.97353 1.87957 1.88641 1.88496 1.91526 1.91449 1.98030 1.88473 1.88267 1.88373 1.13375 -1.02524 -3.05672 -2.93576 1.18844 -0.84304 -1.06469 -3.13033 1.05159 3.00367 0.93803 -1.16324 3.06217 0.99430 -1.11376 -0.99090 -3.05876 1.11636 -0.53193 -2.69339 1.50358 1.53963 -0.62183 -2.70805 -2.61359 1.50814 -0.57808 0.34022 -2.81341 -1.70688 1.42267 2.41431 -0.73933 -2.05668 1.08924 -0.11322 3.03270 2.07493 -1.06233 1.04480 -3.13737 -1.04916 -0.91249 1.18853 -3.00645 -3.10053 -0.99951 1.08869 0.52801 2.68436 -1.50794 2.70395 -1.42288 0.66801 -1.47008 0.68627 2.77716 -0.32185 2.81869 -2.48977 0.65077 1.67789 -1.46476 1.08451 -3.07708 -1.05200 3.13053 -1.03106 0.99402 -1.03154 1.09005 3.11513 -0.01514 3.12740 3.13737 -0.00327 -3.13270 0.01543 -0.00416 -3.13921 -3.13370 -0.00197 0.00674 3.13848 3.05405 -1.12397 0.91982 0.92871 3.03387 -1.20553 -1.09993 1.00523 3.04902 -3.13551 0.00677 0.00181 -3.13909 3.13536 -0.00665 -0.00212 3.13906 3.00335 -1.09768 0.92212 0.87750 3.05965 -1.20373 -1.16314 1.01901 3.03882 0.00806 -3.13181 -3.14002 0.00330 -0.00283 3.13309 -3.13464 0.00128 -0.00065 -3.14042 3.14026 0.00048 0.00125 -3.14113 -3.13993 0.00087 -0.00460 -3.14053 3.13527 -0.00066 -0.00028 -3.14075 3.13949 -0.00098 -0.00002 3.14045 -3.14082 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000019 0.007986 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.818298e-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 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 13 21 22 4 5 8 9 4 6 7 23 24 25 6 11 12 10 26 27 14 15 28 29 30 13 31 32 16 33 17 34 35 36 18 37 19 38 17 39 40 20 41 20 42 43 44 45 46 47 48 49 1.4834 1.477 1.4773 1.5756 1.536 1.5526 1.5527 1.5589 1.5289 1.5455 1.1127 1.103 1.1093 1.4188 1.4091 1.4096 1.546 1.1102 1.1097 1.4176 1.4221 1.1051 1.1053 1.1048 1.542 1.1067 1.1085 1.417 1.0965 1.417 1.0963 1.1246 1.1081 1.415 1.0947 1.4109 1.097 1.4155 1.096 1.0961 1.4118 1.0963 1.4151 1.0962 1.0959 1.1027 1.1047 1.1215 1.105 1.1048 1.121 -DE/DX = 0.0|-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 = -0.0001|-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 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 13 13 21 4 4 4 5 5 8 4 4 4 6 6 7 2 2 2 3 3 24 2 2 6 3 3 5 3 3 3 10 10 26 2 2 14 2 2 2 28 28 29 7 7 7 13 13 31 5 5 16 6 6 17 1 1 1 10 10 35 8 8 18 8 8 19 11 11 17 12 12 16 14 14 20 15 15 20 18 18 19 1 1 1 44 44 45 1 1 1 47 47 48 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 22 5 8 9 8 9 9 6 7 23 7 23 23 3 24 25 24 25 25 6 11 11 5 12 12 10 26 27 26 27 27 14 15 15 28 29 30 29 30 30 13 31 32 31 32 32 16 33 33 17 34 34 10 35 36 35 36 36 18 37 37 19 38 38 17 39 39 16 40 40 20 41 41 20 42 42 19 43 43 44 45 46 45 46 46 47 48 49 48 49 49 113.2556 111.6271 111.4935 100.6457 110.2932 111.6347 112.2548 112.2414 109.5389 101.6881 114.379 108.7583 115.069 108.6178 108.0247 106.0878 112.4245 108.6516 112.8938 108.63 108.031 110.9502 128.6177 120.4286 110.5508 129.0206 120.4286 113.1535 109.293 109.0083 108.9131 109.7583 106.4975 122.784 119.3123 117.9035 110.3488 111.2891 111.177 108.3892 108.1302 107.3789 111.837 110.3535 108.7265 108.3001 110.4872 107.0262 119.2745 120.7225 120.002 119.2219 120.7777 119.9981 113.7222 111.4686 107.2829 109.0078 108.4347 106.6275 121.01 119.6095 119.3804 121.2916 119.7049 119.0034 120.2887 119.9256 119.7856 120.3556 119.9174 119.7262 120.4475 119.5562 119.9962 120.1755 119.7861 120.0385 119.1717 120.4533 120.375 110.4462 109.3895 113.073 107.6817 108.0822 107.997 109.7295 109.6967 113.4616 107.9857 107.869 107.9347 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 21 21 22 22 22 13 13 13 22 22 22 13 13 13 21 21 21 5 5 5 8 8 8 9 9 9 4 4 8 8 9 9 4 4 5 5 9 9 4 4 4 5 5 5 8 8 8 6 6 6 7 7 7 23 23 23 4 4 7 7 23 23 4 4 4 6 6 6 23 23 23 2 2 11 11 2 2 6 6 3 3 5 5 3 3 3 26 26 26 27 27 27 2 2 15 15 2 2 14 14 7 7 7 31 31 31 32 32 32 5 5 33 33 6 6 34 34 8 8 37 37 8 8 38 38 11 11 39 39 14 14 41 41 15 15 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 13 13 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 10 35 36 10 35 36 44 45 46 44 45 46 47 48 49 47 48 49 3 24 25 3 24 25 3 24 25 6 11 6 11 6 11 14 15 14 15 14 15 28 29 30 28 29 30 28 29 30 2 24 25 2 24 25 2 24 25 5 12 5 12 5 12 10 26 27 10 26 27 10 26 27 3 12 3 12 16 33 16 33 17 34 17 34 13 31 32 13 31 32 13 31 32 18 37 18 37 19 38 19 38 1 35 36 1 35 36 1 35 36 17 39 17 39 16 40 16 40 20 41 20 41 20 42 20 42 12 40 12 40 19 43 19 43 18 43 18 65.0058 -58.7117 -175.0957 -168.1685 68.114 -48.27 -61.018 -179.3677 60.238 172.0859 53.7362 -66.6581 175.4624 56.9852 -63.8066 -56.7598 -175.2369 63.9713 -30.4356 -154.2853 86.196 88.2738 -35.5759 -155.0945 -149.7027 86.4476 -33.071 19.4588 -161.2229 -97.8136 81.5047 138.2858 -42.3958 -117.9064 62.2712 -6.5525 173.6251 118.8409 -60.9815 59.8777 -179.7492 -60.0965 -52.2644 68.1087 -172.2386 -177.6654 -57.2923 62.3604 30.2213 153.7773 -86.4249 154.8871 -81.5569 38.2409 -84.2702 39.2857 159.0836 -18.4297 161.5358 -142.6321 37.3334 96.1659 -83.8686 62.1865 -176.2662 -60.2381 179.4144 -59.0383 56.9899 -59.0613 62.4859 178.5141 -0.8523 179.1787 179.7653 -0.2036 -179.482 0.8856 -0.2203 -179.8526 -179.5715 -0.1234 0.3911 179.8391 174.9236 -64.4492 52.6494 53.1629 173.7901 -69.1113 -63.0706 57.5565 174.6551 -179.6863 0.337 0.1385 -179.8382 179.6812 -0.3478 -0.1499 179.8211 171.9857 -62.9706 52.7412 50.1703 175.2139 -69.0742 -66.7529 58.2907 174.0026 0.4532 -179.4472 -179.9118 0.1878 -0.1573 179.5191 -179.6098 0.0666 -0.0518 -179.9546 179.925 0.0221 0.0739 -179.9647 -179.8973 0.0641 -0.2663 -179.9433 179.6343 -0.0427 -0.0282 -179.9462 179.8742 -0.0437 0.0173 179.9353 -179.944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.23139999999984 AuxInfo=1/0/N:9,21,22,20,18,19,17,16,10,7,14,15,12,11,13,4,3,8,6,5,2,1/E:(2,3)(5,6)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:49NCCCC3C3CC3CCC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s2;s2;s7;s5;s6;s1s10;s8;s8;s11;s12s16;s14;s15;s18s19;s1;s1;s3;s4;s4;s7;s7;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.888547 0.000000 4.971476 2.489123 0.000000 5.341914 1.562767 1.543780 0.000000 7.256384 1.523054 2.392474 2.336537 0.000000 6.310075 2.418590 1.502296 2.335145 1.405535 0.000000 3.806126 3.831759 1.521225 2.542321 3.670542 2.554882 0.000000 7.432868 1.536063 3.242639 2.552132 2.583148 3.359089 4.698143 0.000000 7.709379 1.539646 3.798314 2.545790 2.525835 3.637206 4.909152 2.524851 0.000000 2.450969 4.568904 2.520645 3.068935 4.830371 3.892087 1.528759 5.188855 5.566086 0.000000 8.562631 2.621797 3.709049 3.682369 1.390460 2.427322 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3.080552 2.677739 3.088553 3.095179 4.718569 4.717673 4.582852 3.884752 2.727785 5.764898 5.764125 4.816396 3.940273 4.848322 5.493284 6.607567 2.447139 0.000000 5.369110 2.197903 2.183038 1.109270 2.841682 2.844691 2.696463 3.478037 2.628562 3.233904 4.062959 4.069347 4.477143 4.633929 3.972266 4.992831 4.995852 5.854633 5.343300 6.158877 6.065528 6.528396 3.072803 1.790153 0.000000 4.170490 4.635145 2.180571 3.551875 4.185992 2.842002 1.110232 5.415093 5.850222 2.176107 5.261568 2.956556 2.738064 5.824256 6.208991 5.319394 4.344456 6.890120 7.217517 7.528198 4.710540 5.114287 2.507076 4.051107 3.732760 0.000000 4.158854 4.054623 2.176494 2.853507 3.811448 2.821744 1.109719 5.217579 4.887615 2.186676 4.905927 3.304088 2.830058 5.968777 5.943000 5.191537 4.518684 7.194365 7.170958 7.732362 5.085318 5.053438 3.083508 3.494863 2.508274 1.778715 0.000000 7.792733 2.196702 3.978044 2.834633 2.762983 3.732312 4.878378 3.503921 1.105112 5.666073 3.238721 4.810438 6.884567 4.558001 4.127267 4.431101 5.092476 5.809631 5.475556 6.202363 8.501396 8.890763 4.779890 3.513454 2.451524 5.744930 4.533604 0.000000 8.978735 2.208769 4.648842 3.556362 2.901441 4.234341 5.906948 2.773103 1.105267 6.697078 3.030727 5.317388 8.081135 3.578162 3.390298 4.414680 5.383522 4.645528 4.501088 5.039575 9.465955 10.205424 5.137269 4.051108 3.696075 6.681669 5.825173 1.792636 0.000000 7.835028 2.207010 4.318538 2.848943 3.521710 4.499553 5.382240 2.812466 1.104814 5.797304 4.236515 5.804893 7.162593 4.100956 2.826942 5.601325 6.261603 5.067474 4.101900 5.077192 8.303152 9.075590 4.808931 2.965141 2.851597 6.343213 5.324419 1.789342 1.780925 0.000000 2.702257 4.437662 2.875497 2.863245 4.986601 4.293859 2.192070 5.148080 5.223057 1.106723 6.346751 5.234496 2.162043 6.152088 5.264707 7.015912 6.543583 7.084490 6.326202 7.169019 3.327534 4.022507 3.222804 2.596974 2.758700 3.097476 2.514495 5.190120 6.288975 5.158815 0.000000 2.862507 4.821358 2.758449 3.418222 5.154654 4.209483 2.172372 5.164495 5.994518 1.108470 6.510922 4.963748 2.191593 5.830130 5.369052 7.022178 6.362006 6.584079 6.178015 6.748133 2.830459 4.261344 2.516612 3.141060 3.807896 2.556245 3.092066 6.165100 6.944485 6.060162 1.780999 0.000000 9.548060 2.939288 4.605890 4.303994 2.183226 3.451906 5.860696 3.546030 2.981933 7.079360 1.096478 3.942813 8.362860 3.526077 4.788473 2.182646 3.448941 4.738372 5.740857 5.727206 10.064147 10.699175 5.075369 5.161705 4.566004 6.271304 5.786534 3.156681 2.486026 4.030886 7.044316 7.321781 0.000000 6.567050 4.618698 2.943528 4.304794 3.452545 2.184161 2.998300 5.405049 5.814499 4.446122 3.942664 1.096338 5.111476 5.376922 6.601188 3.449393 2.182527 6.532017 7.572351 7.549141 7.085409 7.426449 3.297901 5.160718 4.575299 2.406696 3.192337 5.687779 6.322516 6.642819 5.178300 4.710185 5.039120 0.000000 2.164784 6.607738 4.223775 5.190854 6.520129 5.284435 2.823162 7.283557 7.686280 2.184531 7.703432 5.485627 1.124586 7.863523 7.709109 7.840295 6.850132 8.757824 8.617800 9.112840 2.757326 2.803704 4.332580 5.256005 5.192141 2.540495 3.236636 7.548505 8.660280 7.905021 3.090302 2.514156 8.658947 4.815567 0.000000 2.098854 6.248574 4.205329 4.773064 6.269766 5.223719 2.725164 7.208518 7.019917 2.164847 7.432993 5.581772 1.108140 8.031376 7.604324 7.684740 6.861693 9.082657 8.704622 9.395601 3.400286 2.574302 4.706850 4.918326 4.401286 2.957952 2.541435 6.681614 8.056589 7.180633 2.537246 3.091104 8.300402 5.121448 1.790492 0.000000 8.777095 2.821380 3.834071 3.924244 2.514115 3.178384 5.332307 2.177418 3.914097 6.278939 2.717163 3.866511 7.704286 1.094652 3.429629 3.496243 3.996265 2.172645 3.913267 3.439306 8.864591 10.102309 3.588058 4.392560 4.809763 5.589437 5.823112 4.648892 3.778658 4.604960 6.435426 6.060917 2.967973 4.714169 7.836430 8.035724 0.000000 7.345490 2.755153 4.238760 2.983319 4.250785 4.892557 5.391291 2.184448 2.944513 5.406879 5.263505 6.282921 6.885522 3.431718 1.096983 6.578050 7.008128 3.909314 2.166732 3.436292 7.395450 8.750085 4.187659 2.374092 3.600575 6.285279 5.775337 3.864159 3.456149 2.334274 4.829254 5.245379 5.249233 6.957400 7.557075 7.255397 4.344191 0.000000 10.227049 4.824220 5.430327 5.781246 3.432984 3.916557 6.350643 5.499876 5.228431 7.822848 2.181433 3.447863 8.849237 5.131071 6.889774 1.096006 2.178618 6.270530 7.777102 7.516200 10.813824 11.205258 5.895948 6.788755 5.980400 6.356960 6.211627 5.114917 4.943703 6.327858 8.091126 8.116410 2.512041 4.350583 8.873754 8.696460 4.171677 7.426517 0.000000 8.985856 5.438244 4.821740 5.781745 3.916118 3.433108 5.266942 6.203986 6.302762 6.791608 3.446967 2.181500 7.520739 5.871290 7.595785 2.178092 1.096146 7.021454 8.517476 8.273140 9.568685 9.804109 5.229517 6.788120 5.985507 4.873634 5.199618 6.108107 6.421364 7.341825 7.358583 7.089141 4.350094 2.511881 7.281848 7.379979 4.901805 8.092835 2.503523 0.000000 10.131323 4.782680 5.744029 5.741004 4.935159 5.476715 7.203233 3.452237 5.716945 7.815608 5.143854 6.142751 9.268817 2.175894 3.908678 5.852050 6.310557 1.096286 3.434390 2.177783 9.884336 11.543911 5.123041 5.794992 6.759922 7.424396 7.895279 6.669458 5.454510 6.068384 7.947445 7.295753 5.144891 6.816507 9.359480 9.811863 2.492832 5.005585 6.348343 7.082453 0.000000 8.918787 4.742464 6.020713 5.142368 6.007157 6.619091 7.245655 3.457179 5.099861 7.132943 6.837970 7.889115 8.599099 3.914853 2.174574 8.078803 8.540590 3.434086 1.096206 2.181070 8.591325 10.379889 5.559580 4.462664 5.958085 7.960383 7.858042 6.145241 5.234020 4.587590 6.712006 6.633714 6.722469 8.522161 9.125968 9.181875 5.009458 2.487313 8.832980 9.570760 4.344842 0.000000 10.209134 5.508694 6.634001 6.222355 6.282547 6.863019 8.013361 3.956635 6.185283 8.191052 6.810559 7.851971 9.671497 3.448308 3.444020 7.812180 8.281915 2.182318 2.184385 1.095854 9.776658 11.682901 5.954617 5.839567 7.222517 8.454664 8.752000 7.269158 6.043063 6.079650 8.078707 7.556250 6.699510 8.482799 9.943043 10.320910 4.344721 4.340791 8.418868 9.178645 2.515342 2.517930 0.000000 2.129620 6.725282 4.929592 5.275231 7.278456 6.412713 4.214556 6.917778 7.725429 2.742734 8.662510 7.159940 2.748185 7.659106 6.754421 9.230868 8.566069 8.195703 7.355144 8.061516 1.102691 3.398085 4.637685 4.687439 5.522536 4.524377 4.913557 7.907127 8.721317 7.546479 2.899029 2.216800 9.412616 6.820379 3.131603 3.758474 8.050587 6.444180 10.326130 9.258169 8.933217 7.518208 8.711188 0.000000 2.117830 8.317639 6.501871 6.804015 8.861798 7.956649 5.551875 8.615054 9.194327 4.054073 10.235917 8.616649 3.418425 9.416345 8.397963 10.758214 10.027632 9.964771 9.005937 9.779228 1.104698 2.639895 6.332745 6.235659 6.861888 5.795592 6.046930 9.263205 10.235663 8.954944 4.114715 3.832592 10.997463 8.179516 3.766314 4.207876 9.798535 7.975808 11.848267 10.655338 10.711568 9.074162 10.400510 1.782205 0.000000 2.176570 7.947320 5.795249 6.492939 8.218509 7.127166 4.770976 8.235218 9.046383 3.508631 9.530347 7.565331 2.790500 8.823046 8.268277 9.863092 8.975904 9.396323 8.875799 9.426950 1.121465 2.805479 5.518084 6.116835 6.685813 4.696081 5.419775 9.126387 10.036776 9.010572 4.047530 3.134464 10.400105 6.978385 2.602362 3.762563 9.047840 8.057880 10.936410 9.489696 10.013273 9.128866 10.062893 1.800350 1.800996 0.000000 2.122606 9.092770 7.202296 7.517706 9.464332 8.496938 5.915535 9.751337 9.791154 4.636678 10.751007 8.986494 3.404224 10.653446 9.714792 11.140921 10.334838 11.438236 10.566210 11.404546 2.668807 1.104968 7.367099 7.194464 7.242302 6.121340 6.009769 9.587206 10.882478 9.631208 4.665182 4.957233 11.549937 8.469530 3.813828 3.586443 10.894196 9.194267 12.186813 10.858934 12.215873 10.726292 12.157128 3.646060 2.385946 3.142912 0.000000 2.122069 8.331334 6.417031 6.794670 8.515885 7.525023 4.992775 9.224913 8.963111 4.049406 9.701243 7.890780 2.676407 10.133595 9.401345 9.984571 9.157882 11.094545 10.426660 11.237030 3.396417 1.104805 6.811296 6.718117 6.351321 5.183221 4.817708 8.597929 10.043414 8.944483 4.138839 4.718613 10.524513 7.372957 3.156891 2.318645 10.238863 8.903904 10.983274 9.625914 11.864805 10.732152 12.098604 4.227909 3.639419 3.821280 1.787581 0.000000 2.181205 8.907841 6.710243 7.379060 8.998517 7.848444 5.284171 9.607244 9.786886 4.280454 10.206209 8.082213 2.794581 10.334270 9.807013 10.385109 9.409548 11.170685 10.682264 11.339956 2.789412 1.120988 6.852593 7.254555 7.180441 5.176647 5.423346 9.558774 10.837534 9.824236 4.713772 4.604441 11.113674 7.398280 2.685867 2.984317 10.411791 9.456849 11.403172 9.792389 11.836156 11.004411 12.117327 3.823453 3.071813 2.690364 1.799364 1.799984 0.000000 0.3548612 0.1504875 0.1192348 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= 263 266 266 266 267 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 17391 NPrTT= 87279 LenC2= 14969 LenP2D= 46513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.75D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 264 264 266 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -869.526432890913 -869.683243429426 -0.156810538513 -869.941878055147 -0.258634625721 -869.939921941816 0.001956113330 -869.946974779092 -0.007052837276 -869.947716478612 -0.000741699520 -869.947744737452 -0.000028258839 -869.947747642739 -0.000002905288 -869.947671459793 0.000076182946 -869.947672014845 -0.000000555052 -869.947671889002 0.000000125843 -869.947672295667 -0.000000406665 -869.947672300152 -0.000000004485 -869.947672300586 -0.000000000434 -869.947672300674 -0.000000000088 -869.947672300649 0.000000000025 -869.947672301 16 8.665551320313e+02 -5.513525433300e+03 2.029974332564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.97049367e-01 5.87339285e-02 -2.95368841e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007613812 -0.006674159 0.004405881 0.010464370 0.003855162 0.012086517 -0.001400169 0.003706360 0.012650571 0.003051873 -0.015641094 -0.001544283 -0.003870534 -0.007983588 0.000145521 -0.000112051 -0.004351618 -0.002260801 0.002490390 -0.001311457 -0.003548473 0.009642593 0.031153016 0.010073233 -0.003454525 0.000772223 0.003620945 -0.002328513 0.010745071 -0.001072537 -0.006938233 -0.003221351 0.002997511 0.005728044 0.004246695 -0.005033017 -0.012434558 -0.007772816 0.008969647 -0.007191381 0.000535872 -0.014031844 0.002338237 -0.011718941 0.004756071 -0.006533865 0.010569612 -0.002023056 -0.004026631 0.011313519 -0.004556384 -0.004974924 -0.001810043 -0.008450585 0.001392028 -0.009432582 0.004730890 -0.006800499 -0.010188158 -0.008219980 0.003704512 -0.015903997 0.005058342 0.002715806 -0.003982043 0.009669280 0.001750430 -0.006825451 -0.006011000 -0.000679023 -0.006839258 0.001262575 0.001028699 0.004661144 0.003054538 0.002655656 0.004692875 -0.006662823 -0.001884534 0.004600757 0.005942928 0.003270734 0.004938073 0.000801705 -0.006212630 -0.000706488 0.000130091 0.001298959 -0.006239301 0.001826468 0.000514919 -0.003501745 0.004614637 0.000888075 -0.005461965 -0.004770672 -0.005986807 -0.002262367 0.004310156 0.006890233 0.001427622 -0.003693859 0.002268093 0.008950681 -0.013576488 0.002108374 0.003377729 0.005455155 0.002527918 0.008812788 0.002925742 0.003289997 0.001250485 0.006226372 -0.004659575 0.004675001 0.000250588 -0.000240165 0.005965186 -0.003048277 -0.003204554 0.001124388 -0.005948913 0.000310108 -0.006459608 0.002465780 -0.002971832 -0.005420313 -0.003446670 -0.006304378 0.000518723 -0.000258300 0.006284587 -0.001744088 0.001392449 -0.000608683 0.006201670 -0.013814560 0.003042597 -0.005352514 -0.000479619 -0.001004985 0.004803713 0.004233245 0.006552006 0.007906580 -0.011604695 0.031153016 0.006511384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -869.963192994892 -869.963357806510 -0.000164811619 -869.963357302041 0.000000504469 -869.963420869115 -0.000063567074 -869.963420442566 0.000000426549 -869.963421466046 -0.000001023480 -869.963421656355 -0.000000190309 -869.963421674737 -0.000000018382 -869.963421675290 -0.000000000553 -869.963421675484 -0.000000000194 -869.963421675520 -0.000000000036 -869.963421676 11 8.652153386505e+02 -5.454740029863e+03 2.001386998061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.983181 -9.919351 -9.911826 -9.909221 -9.905061 -9.904001 -9.901710 -9.901540 -9.901485 -9.901266 -9.901123 -9.900517 -9.900165 -9.899854 -9.899492 -9.899470 -9.898456 -9.895048 -9.890624 -9.889043 -9.885517 -9.882636 -0.828688 -0.796557 -0.768490 -0.739363 -0.716972 -0.685264 -0.670041 -0.665068 -0.646683 -0.644077 -0.630201 -0.614621 -0.576426 -0.552278 -0.543146 -0.537993 -0.528485 -0.507617 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2.464975 2.321564 2.200636 2.730834 2.699634 2.940943 2.657334 3.034006 2.933658 2.949892 3.041439 2.898335 2.892756 2.950955 2.904565 2.910776 2.947924 2.813372 2.881376 2.776924 2.638812 2.853821 2.928887 2.841089 2.688333 2.792306 2.698378 2.679276 2.674916 2.710918 2.596537 2.644808 2.644666 2.629530 2.639298 2.791653 2.645289 2.572232 2.677576 2.708857 2.953666 2.643437 2.836909 2.736453 2.960145 2.740660 2.812288 3.456486 3.463100 2.949368 3.081777 3.446134 3.046579 57.408261 57.406914 57.401874 57.403599 57.406515 57.408853 57.408221 57.403824 57.397726 57.403307 57.396961 57.401230 57.399363 57.395870 57.386303 57.397366 57.397919 57.384664 57.402999 57.384272 57.391475 80.072095 8.652153386505D+02 PT3729.100S 2017-08-29T08:03:21.000+02:00 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 49 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 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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 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.15941 0.83091 0.83346 0.73366 0.91417 0.94728 1.14386 0.08463 0.11493 0.31487 1.17434 0.81370 0.71477 0.64251 0.86066 0.85723 0.86564 0.00479 0.00323 -0.01254 1.17430 0.81397 0.71956 0.61114 0.86886 0.87091 0.88803 0.02626 0.07491 0.12683 1.17433 0.81408 0.72157 0.68648 0.84361 0.92258 0.88120 0.10598 0.27763 0.15857 1.17439 0.81371 0.74898 0.46960 0.89885 0.87460 0.81546 -0.09460 -0.04447 0.09538 1.17440 0.81372 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H H H H H H H H H H H H H H H H H H H H -0.077172 0.075654 -0.174785 -0.586025 0.248092 0.296933 -0.446301 0.452191 -0.773969 -0.390257 -0.426881 -0.443572 -0.360524 -0.396093 -0.413252 -0.254322 -0.245447 -0.244038 -0.253946 -0.247386 -0.627215 -0.616090 0.237864 0.230959 0.212411 0.188237 0.209313 0.222653 0.222146 0.217602 0.229002 0.200821 0.242961 0.235321 0.171385 0.211364 0.255783 0.230184 0.224576 0.222282 0.223405 0.222465 0.226714 0.235193 0.218296 0.183367 0.220582 0.225058 0.184461 0.00000 3.11743437e-01 6.13335982e-02 -2.21875564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7924 0.1559 -0.5640 0.9850 -127.3550 -127.2820 -132.3376 0.4142 -2.4136 -1.1320 1.6365 1.7096 -3.3461 0.4142 -2.4136 -1.1320 -12.5065 -7.1555 -2.3857 -36.7111 16.9963 -29.1617 -26.9179 1.6065 -15.9191 -1.5664 -8292.2847 -3073.0869 -960.4140 -86.8833 43.9668 22.6173 -73.4481 46.3474 5.1269 -1890.0389 -1592.1574 -701.7429 106.6288 40.0049 46.7601 0 -869.9634217 5.36E-9 3.016E-5 1.2167034,1.2710305,-2.4877339,0.3079754,-1.7944809,-0.8416066 C01 [X(C21H27N1)] 0.3117434 0.0613336 -0.2218756 @ -0.000066113 -0.000031649 0.000007405 0.000110252 -0.000001447 0.000008213 0.000116592 0.000035265 0.000058927 -0.000034688 -0.000036990 0.000013389 -0.000042811 -0.000017950 -0.000004747 -0.000042705 -0.000000609 -0.000041566 -0.000035937 0.000014227 -0.000065336 0.000067652 0.000051741 -0.000041873 -0.000053941 0.000021614 0.000025903 0.000075606 -0.000033729 -0.000022366 0.000013228 -0.000023072 -0.000008349 -0.000002096 -0.000005170 0.000002788 -0.000081630 0.000014227 0.000020879 -0.000077598 -0.000049951 -0.000007887 -0.000050180 -0.000016952 -0.000024252 0.000020902 0.000017332 -0.000014047 -0.000026368 -0.000000204 0.000005677 -0.000007009 0.000019836 0.000025258 -0.000022758 0.000004186 0.000013055 0.000030088 -0.000010420 0.000008558 -0.000010315 -0.000048491 -0.000027588 0.000085134 0.000015613 0.000053487 -0.000020447 -0.000034993 -0.000014855 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AuxInfo=1/0/N:9,21,22,20,18,19,17,16,10,7,14,15,12,11,13,4,3,8,6,5,2,1/E:(2,3)(5,6)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:49NCCCC3C3CC3CCC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s2;s2;s7;s5;s6;s1s10;s8;s8;s11;s12s16;s14;s15;s18s19;s1;s1;s3;s4;s4;s7;s7;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000114398 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:9,21,22,20,18,19,17,16,10,7,14,15,12,11,13,4,3,8,6,5,2,1/E:(2,3)(5,6)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:49NCCCC3C3CC3CCC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s2;s2;s7;s5;s6;s1s10;s8;s8;s11;s12s16;s14;s15;s18s19;s1;s1;s3;s4;s4;s7;s7;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8536.inp" -scrdir="/scratch/" chk=000114398-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 000114398 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000029 0.017011 0.005076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.756010e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1718.1742816773 274 636 274 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:9,21,22,20,18,19,17,16,10,7,14,15,12,11,13,4,3,8,6,5,2,1/E:(2,3)(5,6)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:49NCCCC3C3CC3CCC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s2;s2;s7;s5;s6;s1s10;s8;s8;s11;s12s16;s14;s15;s18s19;s1;s1;s3;s4;s4;s7;s7;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.079205 0.000000 5.111923 2.504796 0.000000 5.513623 1.575565 1.558946 0.000000 7.424873 1.536035 2.423530 2.394989 0.000000 6.449336 2.435312 1.528936 2.394511 1.418770 0.000000 3.889558 3.881703 1.545464 2.609166 3.724598 2.593931 0.000000 7.703743 1.552623 3.273427 2.567078 2.564464 3.355905 4.768090 0.000000 7.911179 1.552699 3.836234 2.587890 2.564327 3.685959 4.989212 2.536542 0.000000 2.533546 4.670229 2.580214 3.158410 4.926748 3.965118 1.546004 5.335664 5.687654 0.000000 8.736401 2.654558 3.758856 3.763416 1.409095 2.454278 4.947283 3.439562 3.155904 6.256328 0.000000 7.013726 3.770208 2.653015 3.763872 2.454726 1.409612 3.186481 4.606725 4.902615 4.690315 2.846346 0.000000 1.483404 6.118566 3.944364 4.606039 6.234377 5.150238 2.557641 6.866329 7.051346 1.542034 7.485531 5.593751 0.000000 8.556507 2.608380 3.882857 3.670195 2.914823 3.624844 5.417035 1.417567 3.647834 6.129985 3.414838 4.577894 7.627502 0.000000 7.764747 2.568057 4.111698 3.135254 3.882607 4.570284 5.449804 1.422097 3.095321 5.645465 4.800072 5.890064 7.175826 2.432835 0.000000 9.159906 3.911845 4.335543 4.750766 2.438476 2.820588 5.277652 4.668685 4.513195 6.737521 1.416996 2.457475 7.794893 4.414898 6.072762 0.000000 8.391299 4.343157 3.907254 4.750742 2.820001 2.438302 4.553201 5.143391 5.231653 6.071923 2.456611 1.417040 6.961227 4.908778 6.531340 1.415544 0.000000 9.367358 3.906987 5.045486 4.840836 4.327641 4.942321 6.530984 2.465478 4.812240 7.061749 4.741707 5.821093 8.558634 1.415016 2.812430 5.655648 6.134373 0.000000 8.647293 3.879182 5.222864 4.446848 5.030717 5.672359 6.556719 2.469229 4.405928 6.643371 5.819993 6.901433 8.156331 2.818683 1.410860 7.027813 7.497301 2.437888 0.000000 9.416099 4.412888 5.626319 5.165702 5.217892 5.834597 7.042230 2.860780 5.129032 7.298113 5.803494 6.879279 8.806604 2.453631 2.449480 6.858003 7.334135 1.411840 1.415060 0.000000 1.476986 7.470602 5.511398 5.961465 7.904970 6.935336 4.525060 7.810446 8.438378 3.071669 9.261307 7.544137 2.472268 8.555013 7.733818 9.726315 8.957978 9.167323 8.403840 9.103425 0.000000 1.477294 8.366380 6.353073 6.804335 8.607733 7.574945 4.983120 9.095516 9.127807 3.832397 9.857916 7.979840 2.449132 9.945360 9.199957 10.170537 9.316012 10.799184 10.113874 10.884242 2.441883 0.000000 5.244615 2.936287 1.112723 2.187264 2.975350 2.159184 2.165835 3.158539 4.417978 2.798557 4.261419 3.121982 4.194842 3.535631 3.887186 4.820250 4.363565 4.481862 4.764306 5.026683 5.341823 6.568812 0.000000 5.229881 2.241654 2.232695 1.103041 3.360204 3.359136 3.080552 2.677738 3.088554 3.095179 4.718569 4.717673 4.582852 3.884752 2.727785 5.764898 5.764125 4.816395 3.940273 4.848321 5.493284 6.607567 2.447139 0.000000 5.369110 2.197903 2.183038 1.109270 2.841682 2.844691 2.696463 3.478036 2.628563 3.233904 4.062959 4.069347 4.477143 4.633929 3.972266 4.992831 4.995852 5.854633 5.343300 6.158877 6.065528 6.528396 3.072802 1.790153 0.000000 4.170489 4.635145 2.180571 3.551875 4.185992 2.842002 1.110232 5.415093 5.850223 2.176108 5.261568 2.956556 2.738064 5.824256 6.208991 5.319394 4.344456 6.890119 7.217517 7.528197 4.710540 5.114287 2.507076 4.051108 3.732760 0.000000 4.158854 4.054622 2.176494 2.853507 3.811448 2.821743 1.109719 5.217578 4.887615 2.186676 4.905927 3.304088 2.830059 5.968776 5.943000 5.191537 4.518684 7.194364 7.170957 7.732361 5.085318 5.053438 3.083507 3.494863 2.508274 1.778715 0.000000 7.792733 2.196703 3.978044 2.834633 2.762983 3.732312 4.878378 3.503920 1.105111 5.666073 3.238721 4.810439 6.884568 4.558001 4.127266 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5.994518 1.108470 6.510922 4.963748 2.191592 5.830130 5.369052 7.022178 6.362006 6.584079 6.178015 6.748133 2.830459 4.261344 2.516613 3.141060 3.807895 2.556245 3.092066 6.165100 6.944485 6.060162 1.780999 0.000000 9.548059 2.939289 4.605891 4.303994 2.183226 3.451907 5.860696 3.546030 2.981933 7.079360 1.096479 3.942814 8.362860 3.526078 4.788473 2.182646 3.448941 4.738373 5.740857 5.727206 10.064147 10.699175 5.075369 5.161705 4.566004 6.271304 5.786534 3.156680 2.486026 4.030886 7.044316 7.321782 0.000000 6.567049 4.618698 2.943528 4.304794 3.452545 2.184161 2.998299 5.405048 5.814500 4.446122 3.942663 1.096337 5.111475 5.376923 6.601188 3.449394 2.182527 6.532017 7.572351 7.549141 7.085409 7.426448 3.297900 5.160718 4.575299 2.406695 3.192336 5.687779 6.322516 6.642819 5.178300 4.710185 5.039120 0.000000 2.164784 6.607737 4.223774 5.190854 6.520128 5.284434 2.823162 7.283556 7.686281 2.184531 7.703431 5.485626 1.124585 7.863524 7.709109 7.840295 6.850132 8.757823 8.617800 9.112840 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2.374091 3.600575 6.285278 5.775337 3.864159 3.456149 2.334273 4.829254 5.245378 5.249233 6.957399 7.557075 7.255397 4.344191 0.000000 10.227048 4.824220 5.430328 5.781246 3.432984 3.916557 6.350642 5.499876 5.228432 7.822849 2.181433 3.447863 8.849237 5.131071 6.889774 1.096006 2.178618 6.270530 7.777102 7.516200 10.813824 11.205258 5.895948 6.788756 5.980400 6.356960 6.211626 5.114916 4.943703 6.327858 8.091126 8.116410 2.512041 4.350583 8.873753 8.696460 4.171677 7.426518 0.000000 8.985856 5.438243 4.821740 5.781745 3.916118 3.433108 5.266941 6.203986 6.302763 6.791608 3.446967 2.181500 7.520739 5.871290 7.595785 2.178092 1.096147 7.021453 8.517476 8.273139 9.568685 9.804109 5.229517 6.788120 5.985507 4.873634 5.199618 6.108107 6.421364 7.341825 7.358583 7.089141 4.350093 2.511882 7.281848 7.379979 4.901805 8.092834 2.503522 0.000000 10.131322 4.782679 5.744029 5.741004 4.935159 5.476715 7.203232 3.452238 5.716945 7.815608 5.143854 6.142750 9.268817 2.175894 3.908678 5.852050 6.310557 1.096286 3.434391 2.177783 9.884336 11.543912 5.123041 5.794992 6.759922 7.424395 7.895279 6.669457 5.454510 6.068384 7.947445 7.295752 5.144891 6.816507 9.359479 9.811863 2.492831 5.005586 6.348343 7.082452 0.000000 8.918787 4.742464 6.020713 5.142368 6.007157 6.619091 7.245655 3.457179 5.099862 7.132943 6.837970 7.889115 8.599099 3.914853 2.174575 8.078803 8.540589 3.434086 1.096206 2.181070 8.591325 10.379890 5.559581 4.462664 5.958085 7.960383 7.858042 6.145241 5.234020 4.587591 6.712006 6.633714 6.722470 8.522160 9.125968 9.181875 5.009458 2.487314 8.832981 9.570760 4.344842 0.000000 10.209134 5.508694 6.634001 6.222355 6.282547 6.863019 8.013360 3.956635 6.185283 8.191051 6.810559 7.851970 9.671497 3.448308 3.444020 7.812180 8.281915 2.182318 2.184385 1.095855 9.776658 11.682901 5.954617 5.839567 7.222517 8.454664 8.751999 7.269158 6.043063 6.079650 8.078707 7.556250 6.699510 8.482799 9.943043 10.320910 4.344720 4.340791 8.418868 9.178644 2.515343 2.517930 0.000000 2.129620 6.725282 4.929591 5.275231 7.278456 6.412713 4.214556 6.917777 7.725429 2.742733 8.662510 7.159940 2.748185 7.659106 6.754421 9.230868 8.566068 8.195702 7.355144 8.061516 1.102691 3.398086 4.637685 4.687439 5.522535 4.524377 4.913557 7.907127 8.721318 7.546479 2.899029 2.216800 9.412616 6.820378 3.131604 3.758474 8.050587 6.444179 10.326130 9.258169 8.933216 7.518208 8.711188 0.000000 2.117831 8.317639 6.501871 6.804015 8.861798 7.956649 5.551876 8.615055 9.194328 4.054073 10.235918 8.616649 3.418425 9.416346 8.397964 10.758215 10.027632 9.964771 9.005938 9.779228 1.104698 2.639895 6.332746 6.235660 6.861888 5.795592 6.046931 9.263206 10.235663 8.954945 4.114716 3.832592 10.997464 8.179516 3.766314 4.207876 9.798536 7.975808 11.848267 10.655338 10.711568 9.074162 10.400510 1.782206 0.000000 2.176571 7.947320 5.795249 6.492940 8.218509 7.127166 4.770976 8.235217 9.046383 3.508631 9.530347 7.565330 2.790500 8.823046 8.268277 9.863092 8.975904 9.396322 8.875799 9.426949 1.121464 2.805479 5.518084 6.116835 6.685813 4.696081 5.419775 9.126388 10.036776 9.010572 4.047530 3.134464 10.400105 6.978384 2.602362 3.762562 9.047840 8.057879 10.936410 9.489696 10.013273 9.128866 10.062893 1.800351 1.800995 0.000000 2.122607 9.092770 7.202296 7.517707 9.464332 8.496938 5.915535 9.751337 9.791155 4.636678 10.751007 8.986494 3.404225 10.653447 9.714793 11.140922 10.334838 11.438236 10.566211 11.404546 2.668807 1.104968 7.367100 7.194464 7.242302 6.121340 6.009769 9.587206 10.882478 9.631208 4.665182 4.957233 11.549938 8.469530 3.813828 3.586443 10.894197 9.194267 12.186813 10.858934 12.215873 10.726292 12.157128 3.646061 2.385947 3.142913 0.000000 2.122069 8.331334 6.417031 6.794671 8.515885 7.525022 4.992776 9.224912 8.963112 4.049406 9.701243 7.890780 2.676408 10.133595 9.401345 9.984571 9.157882 11.094545 10.426660 11.237030 3.396418 1.104805 6.811296 6.718117 6.351321 5.183221 4.817708 8.597929 10.043415 8.944484 4.138839 4.718613 10.524513 7.372957 3.156891 2.318645 10.238863 8.903904 10.983274 9.625914 11.864805 10.732152 12.098604 4.227909 3.639419 3.821281 1.787581 0.000000 2.181205 8.907841 6.710243 7.379060 8.998517 7.848444 5.284171 9.607244 9.786886 4.280454 10.206209 8.082213 2.794582 10.334271 9.807014 10.385109 9.409548 11.170685 10.682265 11.339956 2.789413 1.120988 6.852594 7.254556 7.180441 5.176648 5.423347 9.558774 10.837535 9.824236 4.713773 4.604441 11.113675 7.398279 2.685867 2.984317 10.411791 9.456849 11.403171 9.792389 11.836156 11.004411 12.117327 3.823453 3.071813 2.690364 1.799364 1.799984 0.000000 C21H27N 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 0 266.23139999999984 AuxInfo=1/0/N:9,21,22,20,18,19,17,16,10,7,14,15,12,11,13,4,3,8,6,5,2,1/E:(2,3)(5,6)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3/rA:49NCCCC3C3CC3CCC3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s3;s2;s2;s7;s5;s6;s1s10;s8;s8;s11;s12s16;s14;s15;s18s19;s1;s1;s3;s4;s4;s7;s7;s9;s9;s9;s10;s10;s11;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3548612 0.1504875 0.1192348 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= 17391 NPrTT= 87279 LenC2= 14969 LenP2D= 46513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.75D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 264 265 266 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -869.577668850573 -869.720733103372 -0.143064252799 -869.959212303845 -0.238479200473 -869.958207185126 0.001005118719 -869.962801672181 -0.004594487055 -869.963299029656 -0.000497357475 -869.963333894769 -0.000034865113 -869.963337295191 -0.000003400422 -869.963418788697 -0.000081493506 -869.963419226514 -0.000000437817 -869.963419115269 0.000000111244 -869.963419470716 -0.000000355447 -869.963419474917 -0.000000004201 -869.963419475500 -0.000000000583 -869.963419475548 -0.000000000048 -869.963419475568 -0.000000000020 -869.963419476 16 8.652153482946e+02 -5.454740079423e+03 2.001387029976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367574. IVT= 247624 IEndB= 247624 NGot= 939524096 MDV= 229554823 LenX= 229554823 LenY= 229479306 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= 37675 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134234. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.84D+02 7.30D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 9.03D+01 1.74D+00. 147 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.29D-01 3.76D-02. 147 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 4.25D-05 4.54D-04. 71 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.29D-08 1.01D-05. 3 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.14D-12 5.62D-08. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 9.00D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 665 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.036 -2.253 252.592 8.881 -10.742 181.152 375.848 -12.605 445.966 19.577 -38.381 343.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5526.300S 2017-08-29T08:26:37.000+02:00 -13.98318 -9.91935 -9.91183 -9.90922 -9.90506 -9.90400 -9.90171 -9.90154 -9.90148 -9.90127 -9.90112 -9.90052 -9.90017 -9.89985 -9.89949 -9.89947 -9.89846 -9.89505 -9.89062 -9.88904 -9.88552 -9.88264 -0.82869 -0.79656 -0.76849 -0.73936 -0.71697 -0.68526 -0.67004 -0.66507 -0.64668 -0.64408 -0.63020 -0.61462 -0.57643 -0.55228 -0.54315 -0.53799 -0.52848 -0.50762 -0.50055 -0.49264 -0.46282 -0.43725 -0.42305 -0.41868 -0.40919 -0.40627 -0.40131 -0.39719 -0.39391 -0.38603 -0.38530 -0.37204 -0.36821 -0.36616 -0.35727 -0.34430 -0.33906 -0.33588 -0.33376 -0.32665 -0.31866 -0.31760 -0.31531 -0.31117 -0.30994 -0.29933 -0.29789 -0.28780 -0.28275 -0.27627 -0.27488 -0.27209 -0.26918 -0.22086 -0.21819 -0.21223 -0.20735 -0.15462 -0.03959 -0.03052 -0.03013 -0.02618 0.07648 0.08241 0.08900 0.09419 0.09735 0.09878 0.10254 0.10710 0.10917 0.11433 0.11933 0.12290 0.12764 0.13284 0.13510 0.14047 0.14126 0.14334 0.14527 0.15169 0.15294 0.15758 0.16345 0.16993 0.17301 0.17705 0.18287 0.18492 0.19135 0.19274 0.19506 0.20147 0.20350 0.20859 0.21486 0.21839 0.22147 0.23030 0.23497 0.23982 0.24595 0.24697 0.25042 0.25652 0.25965 0.26387 0.26692 0.27659 0.28203 0.28496 0.29272 0.29630 0.29908 0.31131 0.31394 0.31720 0.32244 0.33109 0.33370 0.34082 0.34392 0.34638 0.35678 0.35917 0.36388 0.36754 0.37188 0.37402 0.37753 0.38073 0.39077 0.39592 0.39757 0.40481 0.41011 0.41123 0.41775 0.41915 0.42205 0.42832 0.43302 0.44110 0.44881 0.45853 0.46360 0.47295 0.47931 0.48602 0.48774 0.49774 0.50079 0.50326 0.51509 0.52899 0.53861 0.54989 0.56395 0.57163 0.58603 0.59355 0.60183 0.62390 0.62543 0.63258 0.63556 0.64609 0.65139 0.68172 0.68263 0.69666 0.71594 0.72512 0.74740 0.75934 0.77872 0.80106 0.80384 0.82637 0.84204 0.85230 0.88498 0.89971 0.90971 0.91609 0.93075 0.93541 0.94439 0.95136 0.97423 0.97655 0.98306 0.98708 0.99446 1.01205 1.02752 1.03791 1.04831 1.06277 1.06631 1.07292 1.08652 1.10295 1.11330 1.11965 1.12349 1.13483 1.14881 1.15648 1.16630 1.17629 1.20122 1.21171 1.23018 1.23495 1.25716 1.26450 1.28287 1.30196 1.31166 1.32864 1.33324 1.37431 1.42492 1.46540 1.49202 1.51890 1.53211 1.59136 22.32441 22.40755 22.51767 22.54818 22.56407 22.57096 22.57828 22.59510 22.59931 22.61756 22.63340 22.65451 22.68009 22.69368 22.69551 22.69998 22.72515 22.73664 22.77873 22.79664 22.81517 31.53909 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.077170 0.075602 -0.174771 -0.586019 0.248128 0.296917 -0.446289 0.452238 -0.773963 -0.390284 -0.426877 -0.443582 -0.360532 -0.396130 -0.413240 -0.254319 -0.245455 -0.244039 -0.253958 -0.247387 -0.627203 -0.616093 0.237858 0.230961 0.212407 0.188240 0.209313 0.222652 0.222147 0.217604 0.229006 0.200830 0.242961 0.235323 0.171387 0.211367 0.255789 0.230183 0.224573 0.222287 0.223404 0.222470 0.226713 0.235189 0.218295 0.183364 0.220583 0.225059 0.184459 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 N C C C C C C C C C C C C C C C C C C C C C -0.077170 0.075602 0.063087 -0.142651 0.248128 0.296917 -0.048736 0.452238 -0.111560 0.039552 -0.183916 -0.208259 0.022223 -0.140341 -0.183057 -0.029746 -0.023169 -0.020635 -0.031488 -0.020674 0.009646 0.014008 0.00000 3.12973422e-01 6.53243241e-02 -2.19035937e-01 2.41036463e+02 -2.25259983e+00 2.52591955e+02 8.88073897e+00 -1.07416735e+01 1.81151831e+02 -8.4548 0.0003 0.0004 0.0006 3.3097 5.3143 23.3739 29.3444 35.7882 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3268 28.7932 35.7159 42.3406 59.1731 74.5016 100.1460 120.4821 138.7475 147.3843 168.9243 185.4224 226.6833 229.1770 232.6048 242.2329 264.8668 284.1245 297.0559 315.8683 323.8648 340.2528 397.7174 404.6633 427.7467 451.4811 462.0350 485.6672 511.0705 520.7297 569.3181 583.6254 603.7053 617.4620 623.8081 701.3275 707.9608 745.7220 754.9400 766.7128 771.9715 775.9595 806.2522 824.4634 849.0986 854.6454 878.8077 907.2145 923.0091 940.3901 948.3215 962.3726 978.6852 985.4300 990.1773 995.9327 1013.6743 1022.7644 1024.3632 1032.2931 1038.7380 1050.6911 1059.5092 1070.8814 1079.2316 1091.5063 1096.5230 1104.3059 1114.5362 1126.3159 1136.4258 1151.5437 1165.6393 1169.6258 1171.8093 1175.6422 1195.0287 1219.3730 1221.5963 1245.3117 1259.3967 1266.4519 1270.0790 1285.7603 1296.3451 1297.1564 1300.7663 1321.1046 1326.5668 1348.1436 1374.6388 1375.3269 1383.2857 1385.1309 1417.5704 1432.1398 1440.8730 1443.1632 1459.3010 1460.6315 1461.9624 1465.0090 1468.9558 1471.9100 1473.2790 1475.2412 1476.5695 1482.3362 1483.3783 1488.1577 1587.2809 1592.9689 1609.1460 1614.2560 2809.7517 2836.7221 2854.3601 2937.6533 2957.2627 2977.0192 2978.1979 2982.9034 3002.8098 3008.7712 3016.0962 3028.5402 3049.8403 3070.9882 3075.0872 3075.3330 3079.0448 3087.0089 3114.4381 3116.4142 3123.3388 3123.9701 3136.6867 3137.1893 3150.0433 3156.7523 3162.5244 3.7947 2.8496 3.6816 3.7649 4.0026 4.0862 3.1394 1.8445 3.0893 2.7358 3.5541 3.2290 1.5294 1.5287 1.2782 1.2133 2.8395 2.9470 3.1583 3.0874 2.7763 2.3409 2.4950 2.8186 2.4351 3.8831 3.1848 3.1460 3.1004 3.5425 3.5962 3.6607 4.2693 6.2947 3.7336 5.1947 1.6651 1.9328 1.3214 2.4555 1.9724 1.9302 2.8120 3.1506 1.5293 1.2539 1.4243 1.9339 1.4188 2.3973 1.5503 1.5653 1.3792 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