Gaussian 09 GINC-KIMIK2069 CBGUSER 000264985 EM64L-G09RevD.01 5-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 318.2628999999998 0 1 AuxInfo=1/0/N:13,25,26,23,24,19,21,20,22,18,10,12,14,16,15,17,4,11,8,5,9,6,7,3,2,1/E:(2,3)(4,5)(6,7,8,9)(13,14,15,16)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3/rA:53ONCCC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s8;s5;s2s9;s9;s8;s6;s7;s6;s7;s10s12;s14;s15;s16;s17;s19s21;s20s22;s2;s2;s4;s4;s10;s11;s11;s1;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12034.inp" -scrdir="/scratch/" chk=000264985.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 000264985 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 3 32 11 25 26 4 6 7 5 27 28 8 10 14 16 15 17 9 13 11 12 18 29 30 31 18 33 34 35 36 19 37 20 38 21 39 22 40 41 23 42 24 43 23 44 24 45 46 47 48 49 50 51 52 53 1.4461 0.9783 1.504 1.4926 1.495 1.5489 1.5243 1.5295 1.5053 1.1149 1.1102 1.4117 1.4032 1.4024 1.4016 1.403 1.4009 1.4121 1.4957 1.5126 1.4014 1.3942 1.0907 1.1151 1.1132 1.3962 1.0883 1.0991 1.0973 1.107 1.3974 1.0885 1.3966 1.0936 1.3975 1.0937 1.3987 1.0881 1.0881 1.3987 1.0882 1.3988 1.0886 1.3981 1.0884 1.3978 1.0883 1.0878 1.0881 1.1039 1.099 1.1011 1.1021 1.0995 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 11 11 25 1 1 1 4 4 6 3 3 3 5 5 27 4 4 8 3 3 14 3 3 15 5 5 9 8 8 11 5 5 18 2 2 2 9 9 30 9 9 18 8 8 8 34 34 35 6 6 19 7 7 20 6 6 21 7 7 22 10 10 12 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 2 2 2 48 48 49 2 2 2 51 51 52 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 32 25 26 26 4 6 7 6 7 7 5 27 28 27 28 28 8 10 10 14 16 16 15 17 17 9 13 13 11 12 12 18 29 29 9 30 31 30 31 31 18 33 33 34 35 36 35 36 36 19 37 37 20 38 38 21 39 39 22 40 40 12 41 41 23 42 42 24 43 43 23 44 44 24 45 45 21 46 46 22 47 47 48 49 50 49 50 50 51 52 53 52 53 53 111.1171 111.3031 109.6316 110.1862 110.175 105.4393 106.4547 111.9485 111.9413 110.5369 113.4252 109.205 109.4143 110.0331 109.4013 105.0209 121.5704 118.4295 119.9958 120.2848 120.0442 119.6682 118.4495 122.0506 119.4913 119.1089 121.311 119.5791 121.6883 120.0937 118.2086 120.5085 119.6774 119.8097 111.2661 107.3885 112.6144 109.2293 110.1715 105.9461 120.4406 119.9912 119.5682 113.3007 111.6747 110.3068 108.0847 106.6741 106.4479 120.0302 120.3717 119.594 120.31 119.1237 120.5662 120.1247 119.3051 120.5702 120.0906 120.7661 119.1432 119.8519 120.054 120.094 120.2118 119.8153 119.9724 120.066 119.8829 120.0507 120.1428 119.7863 120.0709 120.2565 119.7756 119.9679 119.8218 120.0624 120.1156 119.7839 120.0964 120.1196 108.7803 115.0226 109.0086 108.1645 107.0789 108.502 108.7586 115.0794 109.176 108.1331 106.9567 108.4372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 25 25 25 26 26 26 11 11 11 26 26 26 11 11 11 25 25 25 1 1 1 6 6 6 7 7 7 1 1 4 4 7 7 1 1 4 4 6 6 3 3 27 27 28 28 4 4 10 10 4 4 8 8 3 3 16 16 3 3 14 14 3 3 17 17 3 3 15 15 5 5 13 13 5 5 5 9 9 9 8 8 8 12 12 12 8 8 11 11 5 5 29 29 9 9 33 33 6 6 37 37 7 7 38 38 6 6 39 39 7 7 40 40 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 11 11 11 11 11 11 25 25 25 25 25 25 26 26 26 26 26 26 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 4 6 7 9 30 31 9 30 31 48 49 50 48 49 50 51 52 53 51 52 53 5 27 28 5 27 28 5 27 28 14 16 14 16 14 16 15 17 15 17 15 17 8 10 8 10 8 10 9 13 9 13 18 29 18 29 19 37 19 37 21 39 21 39 20 38 20 38 22 40 22 40 11 12 11 12 34 35 36 34 35 36 2 30 31 2 30 31 18 33 18 33 12 41 12 41 10 41 10 41 23 42 23 42 24 43 24 43 23 44 23 44 24 45 24 45 21 46 21 46 22 47 22 47 19 46 19 46 20 47 20 47 26.7589 147.7291 -94.8155 -60.5133 180.0 63.7483 177.3235 57.8367 -58.415 61.4439 -60.0301 177.8825 -176.7142 61.8117 -60.2757 -176.9503 61.594 -60.5773 60.2223 -61.2334 176.5953 43.2599 -79.8504 165.7085 -73.7311 163.1585 48.7175 161.5121 38.4018 -76.0393 168.6765 -11.9382 -71.518 107.8673 54.0142 -126.6005 -26.4877 154.5837 -146.9306 34.1409 87.5332 -91.3953 -103.7316 77.0206 18.9222 -160.3256 133.8126 -45.4352 -179.4392 0.2062 -0.203 179.4424 179.3331 -1.4327 0.0731 179.3072 179.1489 -1.5796 -0.2388 179.0328 -179.2583 0.8192 0.1308 -179.7916 -179.4305 0.671 -0.4739 179.6277 179.3381 -0.53 0.4204 -179.4477 -178.5638 0.2969 1.7846 -179.3547 -9.3614 112.9738 -128.8654 170.2823 -67.3824 50.7784 -70.2681 48.1168 164.1007 110.8504 -130.7647 -14.7808 -0.2624 179.7301 178.6376 -1.37 -0.0345 179.8389 -179.2676 0.6058 0.1293 -179.7441 -179.8631 0.2635 0.1335 179.8766 -179.1438 0.5994 0.2272 -179.9664 -179.8758 -0.0694 0.0831 -179.8794 -179.9955 0.042 -0.1218 179.9499 179.7485 -0.1798 0.0808 179.8964 -179.6619 0.1537 0.0749 179.933 -179.7312 0.1269 -0.1891 179.9954 179.7733 -0.0422 -0.1275 -179.9856 179.8006 -0.0575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 318 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 18830 LenP2D= 57913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.58D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00297 0.00431 0.00451 0.00502 0.00506 0.00618 0.00719 0.00797 0.01139 0.01395 0.01418 0.01444 0.01563 0.01752 0.01887 0.02051 0.02076 0.02091 0.02092 0.02093 0.02095 0.02103 0.02105 0.02108 0.02110 0.02112 0.02113 0.02114 0.02117 0.02121 0.02122 0.02124 0.02129 0.02153 0.02174 0.02325 0.02516 0.04542 0.05007 0.05417 0.05869 0.06324 0.06833 0.06916 0.07018 0.07195 0.07288 0.07355 0.07502 0.08355 0.09676 0.09972 0.13263 0.13676 0.15174 0.15617 0.15922 0.15958 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16012 0.16015 0.16046 0.16050 0.16066 0.16103 0.16219 0.17728 0.18084 0.18971 0.19428 0.21986 0.22000 0.22007 0.22018 0.22113 0.22581 0.23087 0.23516 0.23578 0.23753 0.24731 0.24865 0.25460 0.26027 0.26814 0.27397 0.29592 0.30098 0.30982 0.31341 0.31960 0.32219 0.32227 0.32460 0.32593 0.32721 0.32896 0.33114 0.33208 0.33333 0.33472 0.33556 0.33570 0.33761 0.33801 0.33995 0.34357 0.34380 0.34460 0.34738 0.34908 0.34982 0.35003 0.35008 0.35020 0.35025 0.35037 0.35054 0.35088 0.35361 0.36203 0.37705 0.41579 0.41658 0.41742 0.42044 0.42162 0.43199 0.45049 0.45296 0.45421 0.45570 0.45648 0.45783 0.45850 0.45926 0.46061 0.46244 0.47633 0.49597 0.51800 RFO step: Lambda=-2.40890125D-08. 1 2 0.00038058 0.00000010 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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2.08381 2.09199 2.11156 2.07900 2.05576 2.15922 2.06819 2.07860 2.14160 2.06291 2.11650 2.09649 2.07006 2.11870 2.07535 2.08907 1.98365 1.86189 1.93588 1.91940 1.89762 1.86141 2.10818 2.07913 2.09586 1.96945 1.92973 1.91428 1.87885 1.88933 1.87948 2.10469 2.09119 2.08712 2.11007 2.06917 2.10395 2.09956 2.07423 2.10939 2.10658 2.10410 2.07250 2.08047 2.09943 2.10329 2.09654 2.09056 2.09603 2.09757 2.09123 2.09439 2.10220 2.08666 2.09431 2.10004 2.08844 2.09470 2.08433 2.09843 2.10041 2.08392 2.10012 2.09915 1.91712 1.97118 1.91082 1.88564 1.89101 1.88618 1.91374 1.97878 1.91679 1.88197 1.88684 1.88321 1.08503 -3.12070 -1.04830 -1.09406 3.07085 1.05030 2.96653 0.84826 -1.17229 0.98486 -1.12138 3.05930 -3.08040 1.09654 -1.00596 -3.07351 1.10543 -1.00259 0.97926 -1.12499 3.05018 0.90768 -1.26090 3.02423 -1.11764 2.99697 0.99891 3.00229 0.83371 -1.16435 2.85084 -0.32955 -1.36416 1.73863 0.80940 -2.37099 -0.79343 2.35548 -2.90290 0.24601 1.22083 -1.91345 -1.58418 1.57333 0.55499 -2.57069 2.59613 -0.52954 -3.13172 0.02287 -0.00629 -3.13489 3.14020 -0.01292 0.01395 -3.13917 3.09708 -0.06521 -0.00644 3.11446 -3.10455 0.04032 -0.00146 -3.13978 -3.13921 0.00348 -0.00454 3.13815 3.13898 -0.00479 0.00475 -3.13902 -3.13008 -0.00605 -0.00089 3.12313 -0.34556 1.75975 -2.45335 2.80892 -1.36895 0.70113 -1.21006 0.87580 2.90790 1.94885 -2.24848 -0.21638 0.01124 -3.13672 3.13573 -0.01223 -0.00892 3.13268 -3.13890 0.00271 -0.00378 3.13779 -3.13895 0.00262 0.00791 3.13780 -3.11303 0.01686 0.00150 3.14111 -3.14122 -0.00161 0.00794 -3.13957 -3.13699 -0.00132 -0.00193 3.13987 -3.14139 0.00041 -0.00142 3.13511 -3.13127 0.00526 0.00142 -3.14136 -3.13819 0.00221 -0.00647 3.14019 3.14107 0.00455 -0.00120 3.14158 3.14018 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.002075 0.000381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.798222e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 3 32 11 25 26 4 6 7 5 27 28 8 10 14 16 15 17 9 13 11 12 18 29 30 31 18 33 34 35 36 19 37 20 38 21 39 22 40 41 23 42 24 43 23 44 24 45 46 47 48 49 50 51 52 53 1.4842 0.9906 1.4907 1.477 1.477 1.574 1.539 1.5468 1.5232 1.1062 1.1058 1.4286 1.4203 1.4177 1.4148 1.421 1.417 1.4313 1.5216 1.5254 1.4144 1.4075 1.0962 1.1079 1.1206 1.411 1.0973 1.1031 1.109 1.1044 1.412 1.0968 1.4097 1.0951 1.4136 1.0928 1.415 1.0947 1.0954 1.4148 1.0961 1.4159 1.096 1.4134 1.0961 1.4117 1.096 1.096 1.0958 1.1024 1.1206 1.1048 1.1047 1.1204 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 11 11 25 1 1 1 4 4 6 3 3 3 5 5 27 4 4 8 3 3 14 3 3 15 5 5 9 8 8 11 5 5 18 2 2 2 9 9 30 9 9 18 8 8 8 34 34 35 6 6 19 7 7 20 6 6 21 7 7 22 10 10 12 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 2 2 2 48 48 49 2 2 2 51 51 52 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 32 25 26 26 4 6 7 6 7 7 5 27 28 27 28 28 8 10 10 14 16 16 15 17 17 9 13 13 11 12 12 18 29 29 9 30 31 30 31 31 18 33 33 34 35 36 35 36 36 19 37 37 20 38 38 21 39 39 22 40 40 12 41 41 23 42 42 24 43 43 23 44 44 24 45 45 21 46 46 22 47 47 48 49 50 49 50 50 51 52 53 52 53 53 107.8683 112.9198 111.5847 112.0919 109.6453 105.67 108.1847 110.445 111.8516 110.8266 115.347 107.6162 107.2678 110.8093 108.7109 106.6996 122.8492 117.7502 119.3945 119.862 120.9836 119.1179 117.7916 123.7073 118.4997 119.0946 122.7074 118.1939 121.2669 120.1193 118.6063 121.3929 118.9093 119.6946 113.6527 106.6779 110.9139 109.9759 108.7268 106.6541 120.791 119.1234 120.0846 112.8433 110.5637 109.6794 107.6497 108.2546 107.6827 120.5896 119.8182 119.5817 120.8964 118.5552 120.5484 120.2962 118.843 120.8605 120.6979 120.555 118.747 119.2016 120.2875 120.5109 120.1234 119.7788 120.0944 120.1825 119.8176 119.9998 120.4469 119.5577 119.9946 120.3236 119.6583 120.0181 119.4234 120.2322 120.3438 119.3993 120.3288 120.2719 109.8406 112.9382 109.4824 108.0398 108.3507 108.07 109.6456 113.3739 109.8229 107.8305 108.112 107.9015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 25 25 25 26 26 26 11 11 11 26 26 26 11 11 11 25 25 25 1 1 1 6 6 6 7 7 7 1 1 4 4 7 7 1 1 4 4 6 6 3 3 27 27 28 28 4 4 10 10 4 4 8 8 3 3 16 16 3 3 14 14 3 3 17 17 3 3 15 15 5 5 13 13 5 5 5 9 9 9 8 8 8 12 12 12 8 8 11 11 5 5 29 29 9 9 33 33 6 6 37 37 7 7 38 38 6 6 39 39 7 7 40 40 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 1 1 1 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 11 11 11 11 11 11 25 25 25 25 25 25 26 26 26 26 26 26 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 4 6 7 9 30 31 9 30 31 48 49 50 48 49 50 51 52 53 51 52 53 5 27 28 5 27 28 5 27 28 14 16 14 16 14 16 15 17 15 17 15 17 8 10 8 10 8 10 9 13 9 13 18 29 18 29 19 37 19 37 21 39 21 39 20 38 20 38 22 40 22 40 11 12 11 12 34 35 36 34 35 36 2 30 31 2 30 31 18 33 18 33 12 41 12 41 10 41 10 41 23 42 23 42 24 43 24 43 23 44 23 44 24 45 24 45 21 46 21 46 22 47 22 47 19 46 19 46 20 47 20 62.1607 -178.8037 -60.0643 -62.7001 175.9306 60.1601 169.9701 48.6009 -67.1696 56.4295 -64.2469 175.2898 -176.5086 62.815 -57.6483 -176.1129 63.3245 -57.456 56.1112 -64.4514 174.7681 52.0033 -72.2504 173.2664 -64.0462 171.7001 57.217 172.0148 47.7611 -66.7221 163.3574 -18.8603 -78.1384 99.644 46.3892 -135.8285 -45.4426 134.9879 -166.3059 14.1246 69.9694 -109.6 -90.7526 90.1507 31.8138 -147.2828 148.7682 -30.3285 -179.4415 1.3094 -0.359 -179.6082 179.9277 -0.7285 0.7987 -179.8575 177.4526 -3.7343 -0.3711 178.4419 -177.8804 2.304 -0.0819 -179.8974 -179.8497 0.2128 -0.2572 179.8053 179.8371 -0.2946 0.2705 -179.8612 -179.3382 -0.3492 -0.055 178.934 -19.7789 100.8465 -140.5521 160.9655 -78.4091 40.1923 -69.3297 50.1801 166.617 111.6664 -128.8238 -12.3869 0.6464 -179.7175 179.6621 -0.7018 -0.5107 179.4871 -179.8494 0.1484 -0.2184 179.7838 -179.851 0.1512 0.4549 179.7852 -178.3609 0.9693 0.0833 179.97 -179.9804 -0.0937 0.454 -179.8834 -179.7342 -0.0716 -0.1109 179.9001 -179.9816 0.0294 -0.0819 179.6269 -179.41 0.2988 0.0817 -179.9869 -179.8048 0.1266 -0.3704 179.9212 179.9685 0.26 -0.0681 180.0005 179.9208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:13,25,26,23,24,19,21,20,22,18,10,12,14,16,15,17,4,11,8,5,9,6,7,3,2,1/E:(2,3)(4,5)(6,7,8,9)(13,14,15,16)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3/rA:53ONCCC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s8;s5;s2s9;s9;s8;s6;s7;s6;s7;s10s12;s14;s15;s16;s17;s19s21;s20s22;s2;s2;s4;s4;s10;s11;s11;s1;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3193602 0.1228211 0.0981429 -9.90651 -9.90393 -9.90327 -9.90280 -9.90144 -9.90118 -9.90068 -9.89792 -9.89701 -9.89623 -9.89544 -9.89539 -9.89382 -9.89338 -9.89306 -9.89250 -9.89241 -9.88997 -9.88992 -9.88604 -9.88076 -0.94133 -0.83242 -0.78647 -0.78121 -0.77290 -0.72613 -0.70302 -0.69812 -0.67302 -0.67004 -0.66827 -0.65101 -0.63356 -0.62364 -0.60885 -0.58813 -0.54833 -0.54507 -0.53932 -0.53328 -0.51834 -0.50851 -0.50377 -0.46944 -0.45873 -0.44724 -0.43890 -0.43699 -0.42025 -0.40761 -0.40626 -0.40509 -0.39742 -0.39411 -0.39074 -0.38274 -0.37810 -0.37061 -0.36860 -0.36660 -0.36439 -0.35642 -0.35320 -0.34883 -0.34251 -0.33123 -0.32989 -0.32156 -0.31947 -0.31571 -0.31335 -0.30824 -0.30398 -0.29926 -0.29429 -0.28975 -0.28260 -0.28084 -0.26736 -0.23323 -0.22348 -0.21975 -0.21309 -0.21177 -0.21008 -0.20602 -0.16807 -0.04007 -0.03485 -0.02971 -0.02502 -0.02176 -0.01897 0.04983 0.07123 0.08354 0.08795 0.09554 0.10002 0.10170 0.10808 0.11123 0.11620 0.11790 0.12138 0.12642 0.12875 0.13108 0.13808 0.14144 0.14358 0.14518 0.14765 0.15095 0.15384 0.15663 0.15857 0.15997 0.16995 0.17287 0.18083 0.18515 0.18679 0.19015 0.19496 0.20805 0.21043 0.21400 0.21564 0.21713 0.22459 0.22982 0.23464 0.23628 0.24471 0.24729 0.25777 0.26197 0.26494 0.27123 0.27453 0.27693 0.28084 0.28718 0.29046 0.29519 0.30111 0.30593 0.30661 0.31684 0.31948 0.32225 0.32591 0.33184 0.33623 0.34190 0.34697 0.35190 0.35540 0.36069 0.36162 0.36493 0.36940 0.37335 0.37442 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-149.0446 1.2042 7.5893 -1.6220 4.6459 -1.6945 -2.9514 1.2042 7.5893 -1.6220 -49.3115 -43.7059 12.5763 34.0359 35.7561 -1.2327 31.3742 10.6937 1.6047 -1.0439 -9956.9137 -3652.1758 -926.0347 424.2182 -114.5272 270.9153 116.9163 -145.3908 96.4476 -2183.6720 -1829.6614 -754.1825 -15.9711 -21.3570 101.8338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:13,25,26,23,24,19,21,20,22,18,10,12,14,16,15,17,4,11,8,5,9,6,7,3,2,1/E:(2,3)(4,5)(6,7,8,9)(13,14,15,16)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3/rA:53ONCCC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s8;s5;s2s9;s9;s8;s6;s7;s6;s7;s10s12;s14;s15;s16;s17;s19s21;s20s22;s2;s2;s4;s4;s10;s11;s11;s1;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3195002 0.1204378 0.0978103 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= 302 302 302 302 302 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 18778 LenP2D= 57704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.05D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 301 302 302 302 302 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1058.80899678648 -1058.96813541226 -0.159138625775 -1059.23198135039 -0.263845938132 -1059.23731182411 -0.005330473726 -1059.25139683830 -0.014085014184 -1059.25254725492 -0.001150416625 -1059.25258568723 -0.000038432305 -1059.25259694196 -0.000011254735 -1059.25266582260 -0.000068880639 -1059.25268136522 -0.000015542618 -1059.25268085391 0.000000511313 -1059.25268148238 -0.000000628477 -1059.25268149779 -0.000000015410 -1059.25268149804 -0.000000000248 -1059.25268149811 -0.000000000067 -1059.25268149810 0.000000000013 -1059.25268150 16 1.054704477547e+03 -6.998053530682e+03 2.616406574251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 402653184 MDV= 402450523 LenX= 402450523 LenY= 402351486 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. -8.83555116e-01 2.73508518e-01 2.37412768e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.006872816 -0.004695043 -0.018481570 -0.015433374 -0.007110950 -0.007045937 0.005907342 0.004243271 -0.001374769 0.000165727 0.009497572 0.015902543 0.004213853 0.001429694 0.005688713 -0.001932699 0.004764177 -0.000607128 -0.005751351 -0.005183455 0.003217289 0.001681742 0.000779814 0.000872075 -0.009668657 -0.002497700 -0.006911240 0.003605926 -0.006969475 0.003407995 0.005484953 0.011439379 0.000024060 -0.003153625 -0.002494738 -0.002014720 -0.004093556 0.015646392 0.004108630 0.001146774 0.002918439 0.004112316 0.000218538 -0.003759184 -0.010551965 -0.005566112 0.001818950 -0.010163093 -0.000765715 -0.000329116 0.005713537 0.000093661 -0.010928398 0.002750543 0.004592776 -0.001484312 0.008608815 0.003978635 0.001390662 -0.007068351 -0.001190868 -0.005911960 -0.005395218 0.002200261 0.003812619 0.008719394 0.003336838 -0.010627283 0.000603626 0.008366769 0.006993266 0.001147545 0.014664785 0.009212086 0.004462187 0.013133838 0.009482676 0.007618621 0.005287521 -0.008182049 -0.000829042 0.000762777 -0.000884811 -0.003487446 0.001649598 -0.000832359 0.002067901 -0.002922278 0.000299584 0.003401835 -0.003174309 -0.002257544 0.001925941 -0.006038435 0.006503805 0.000173887 -0.005253396 -0.001375002 -0.001890082 0.000131211 0.001335799 -0.002774299 0.000181326 0.002819390 -0.007450350 -0.001325676 -0.001672806 -0.002531561 0.001633405 0.003118330 0.003257232 -0.000846037 0.000194503 0.000837320 0.000838933 0.000996991 0.001681137 -0.003237156 -0.000456148 0.004145185 -0.000448598 -0.005075803 0.001195962 0.002926920 -0.001448449 0.004332377 0.002687345 0.001216086 -0.004182469 -0.001218413 -0.003601833 -0.003590795 0.001425352 0.002284094 0.004629475 0.001973152 -0.005343229 0.000681505 0.004144186 0.003582591 0.000458896 -0.001125595 -0.000690449 -0.000293865 -0.007660749 -0.006737996 -0.005298533 -0.001922884 0.002264576 0.000405192 -0.001562188 0.000758697 0.001510984 -0.006407133 -0.008557001 -0.002893261 0.001137478 0.000303652 -0.002827018 0.018481570 0.005339489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1059.26704921466 -1059.26706007560 -0.000010860942 -1059.26705972484 0.000000350763 -1059.26706017822 -0.000000453377 -1059.26706018323 -0.000000005013 -1059.26706018480 -0.000000001576 -1059.26706018492 -0.000000000112 -1059.26706018492 -0.000000000003 -1059.26706018 8 1.053632831298e+03 -6.960814320917e+03 2.598509176108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 402653184 MDV= 402450523 LenX= 402450523 LenY= 402351486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758440 -13.988458 -9.970495 -9.917814 -9.915214 -9.909322 -9.908195 -9.907486 -9.907392 -9.906468 -9.906291 -9.905636 -9.903529 -9.902998 -9.902017 -9.901052 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0.147267 0.150525 0.151663 0.156484 0.159214 0.161491 0.166205 0.169794 0.173131 0.180309 0.184041 0.184609 0.186776 0.198761 0.204127 0.204695 0.207657 0.211732 0.213514 0.219586 0.225494 0.234857 0.236870 0.249027 0.250464 0.255540 0.261218 0.265981 0.271663 0.273336 0.275323 0.283007 0.283315 0.285241 0.289948 0.300021 0.305615 0.309273 0.316245 0.321306 0.325397 0.332528 0.335866 0.341758 0.344820 0.349279 0.355137 0.357660 0.360102 0.363838 0.365195 0.369272 0.371457 0.374059 0.376839 0.377785 0.384830 0.388049 0.395074 0.396310 0.401943 0.403810 0.409023 0.411868 0.415561 0.417557 0.423076 0.425382 0.431454 0.436455 0.441867 0.450162 0.459844 0.463787 0.467135 0.476706 0.479265 0.483361 0.492319 0.501572 0.507253 0.514175 0.516183 0.530682 0.536706 0.552919 0.563031 0.568558 0.577384 0.585518 0.608411 0.615035 0.615425 0.621326 0.625749 0.632922 0.640926 0.643474 0.653849 0.657559 0.660588 0.676636 0.691918 0.698526 0.717158 0.718463 0.735296 0.746220 0.767292 0.776258 0.784739 0.796180 0.803135 0.841332 0.842615 0.865850 0.871248 0.896658 0.907017 0.911594 0.919014 0.931829 0.936497 0.940783 0.949640 0.959850 0.973567 0.983351 0.992495 0.996145 0.997124 1.015921 1.020482 1.034467 1.041475 1.050735 1.055100 1.066135 1.092372 1.102643 1.121970 1.126420 1.135820 1.143605 1.147004 1.152148 1.163394 1.179103 1.181092 1.188245 1.199925 1.224414 1.232554 1.254784 1.263522 1.278472 1.283629 1.296635 1.314400 1.332864 1.343506 1.390294 1.421279 1.451855 1.486280 1.506486 1.513096 1.533424 1.548327 1.810807 22.292928 22.385597 22.407611 22.538339 22.551409 22.559009 22.570494 22.574814 22.587922 22.601580 22.616624 22.647662 22.652901 22.659653 22.673904 22.685474 22.692419 22.702247 22.720118 22.726968 22.752433 22.781045 22.796188 22.835187 31.523516 41.572707 29.117112 22.050221 15.959453 15.957212 15.954115 15.957725 15.955297 15.955383 15.955093 15.953841 15.955752 15.954620 15.954554 15.957665 15.954285 15.954907 15.954344 15.955697 15.956129 15.954244 15.955854 15.954304 15.955299 15.954235 15.954161 15.955042 2.473406 1.735726 1.524426 1.484326 1.497403 1.552726 1.545897 1.522929 1.601724 1.629702 1.617033 1.522805 1.421112 1.587178 1.501216 1.526767 1.443046 1.479039 1.483724 1.494249 1.470733 1.475736 1.469664 1.070796 1.145588 1.252498 1.141997 1.242502 1.134943 1.291954 1.316289 1.238745 1.166697 1.280074 1.333997 1.386049 1.335033 1.222250 1.348202 1.193307 1.044390 1.201196 1.150818 1.269738 1.130469 1.159051 1.260670 1.074772 1.267587 1.195692 1.339892 1.146732 1.410167 1.369153 1.265871 1.372827 1.524209 1.491706 1.800294 1.588992 1.140965 1.275035 1.571625 1.234448 1.384607 1.224286 1.663192 1.458517 1.375689 1.395682 1.424996 1.462252 1.442463 1.445009 1.286281 1.594949 1.209952 1.227625 1.480396 1.506015 1.200406 1.371074 1.215150 1.420214 1.389692 1.205607 1.226367 1.155359 1.211575 1.183911 1.173027 1.192874 1.179690 1.267332 1.162974 1.180755 1.041684 1.291848 1.238194 1.296450 1.522032 1.307331 1.289832 1.208709 1.266689 1.571240 1.428851 1.316511 1.162229 1.511874 1.222471 1.280899 1.447137 1.286596 1.208872 1.287948 1.133252 1.223231 1.374376 1.367730 1.386205 1.328578 1.373851 1.404772 1.360763 1.618860 1.517046 1.525180 1.566787 1.254103 1.568188 1.514562 1.598022 1.651079 1.659032 1.542652 1.793257 1.522734 2.030370 1.540525 1.589984 1.608583 1.940361 1.903014 1.754883 1.855895 1.808110 2.190516 1.822984 1.815008 1.607854 1.948384 1.997119 1.936456 1.857310 1.759833 1.813591 2.069366 1.978811 1.932892 1.961128 1.998155 1.750700 1.945262 1.980578 1.936511 1.962796 2.033407 1.924659 2.162612 1.933964 2.095277 1.851371 2.146714 1.994938 2.089474 2.224110 1.907817 1.934978 1.990862 2.075344 2.157143 2.244470 2.216182 2.360458 2.545466 2.288339 2.645888 2.987586 2.608548 2.105314 2.316883 2.248747 2.118571 2.292072 2.078529 2.449312 2.569783 2.629544 2.360754 2.308497 2.420984 2.339807 2.533311 2.470440 2.567628 2.559835 2.667696 2.827917 2.684220 2.848451 2.800361 2.795035 2.949555 2.826474 2.827703 2.914275 2.976016 2.944592 2.870146 2.979294 2.893334 2.880996 2.836401 3.002412 2.875433 2.930812 2.615580 3.007858 3.046183 2.985536 2.803721 2.644717 2.637832 2.717685 2.661122 2.730177 2.624231 2.693806 2.683941 2.718842 2.715869 2.744320 2.632239 2.753078 2.882966 2.823923 2.861013 2.793127 2.776566 2.813357 2.836577 2.981445 3.100280 3.227696 2.899481 3.054552 2.948474 2.947271 3.447470 3.223528 5.109005 57.410612 57.406008 57.406301 57.389202 57.410821 57.406443 57.406355 57.408637 57.406492 57.397827 57.413432 57.398594 57.396012 57.399454 57.397235 57.399736 57.399165 57.399022 57.394820 57.390357 57.398528 57.380674 57.385729 57.388082 80.072640 105.844285 1.053632831298D+03 PT11569S Mon Mar 5 18:24:46 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13226 0.85947 0.93578 0.92884 1.16733 1.23609 1.06574 0.37282 0.43792 0.35045 1.15955 0.83076 0.84380 0.75616 1.03183 1.02045 0.91162 0.24989 0.19908 0.09328 1.17440 0.81365 0.73532 0.60835 0.88006 0.91560 0.74055 0.02998 0.05147 0.00895 1.17422 0.81399 0.71404 0.75074 0.86910 0.92561 0.89885 0.10195 0.26794 0.22753 1.17433 0.81377 0.75006 0.38763 0.88736 0.91891 0.80137 -0.11921 -0.16511 0.12882 1.17436 0.81378 0.75458 0.40841 0.81781 0.88941 0.89717 0.10288 -0.13694 -0.11403 1.17438 0.81377 0.75435 0.40668 0.85520 0.81587 0.92755 -0.01441 0.05674 -0.19228 1.17434 0.81368 0.75156 0.43265 0.90477 0.90040 0.79658 0.00740 -0.00694 0.18702 1.17433 0.81381 0.75241 0.39084 0.89067 0.91836 0.79859 -0.14042 -0.15306 0.13718 1.17435 0.81393 0.75364 0.55128 0.92121 0.91940 0.79210 0.14604 0.08495 0.24456 1.17432 0.81405 0.72635 0.72359 0.88989 0.88313 0.86524 0.15532 0.18226 0.14257 1.17436 0.81398 0.75201 0.55040 0.91940 0.92043 0.79236 0.21441 0.10092 0.24207 1.17412 0.81423 0.71847 0.74307 0.95065 0.88911 0.91938 0.24564 0.18160 0.23054 1.17433 0.81396 0.74971 0.54619 0.81491 0.92923 0.89551 0.18915 0.09681 0.20260 1.17436 0.81398 0.75217 0.54565 0.85401 0.82892 0.94402 0.08732 0.16250 0.21424 1.17436 0.81397 0.75280 0.54163 0.80931 0.91085 0.90785 0.21354 0.00479 0.23861 1.17432 0.81399 0.74980 0.53625 0.87482 0.83870 0.92906 0.10199 0.16969 0.19131 1.17436 0.81408 0.75264 0.51806 0.90578 0.93577 0.78896 -0.00186 0.17232 0.20734 1.17438 0.81409 0.75414 0.51726 0.81177 0.91507 0.89735 0.22444 0.00366 0.13895 1.17438 0.81409 0.75480 0.51802 0.86378 0.82791 0.93092 0.12450 0.13969 0.08268 1.17438 0.81410 0.75423 0.51786 0.80386 0.92698 0.89236 0.17091 0.08261 0.09895 1.17437 0.81407 0.75245 0.52971 0.86041 0.83083 0.93370 0.10245 0.17946 0.10254 1.17439 0.81414 0.75476 0.52542 0.80846 0.93131 0.88243 0.18431 0.13973 0.03167 1.17438 0.81413 0.75525 0.52410 0.87100 0.83656 0.91470 0.18280 0.20022 -0.02852 1.17428 0.81432 0.73352 0.69161 0.92864 0.91421 0.83942 0.21226 0.19177 0.13329 1.17429 0.81430 0.73584 0.67777 0.86477 0.90005 0.91428 0.15939 0.18764 0.19725 0.51154 0.26020 0.51190 0.25327 0.51783 0.21579 0.51261 0.27796 0.51461 0.27674 0.48888 0.15077 0.52120 0.23391 0.51669 0.25791 0.51325 0.26459 0.49995 0.20796 0.52118 0.23554 0.51137 0.20851 0.51001 0.19937 0.52266 0.24137 0.52026 0.24852 0.52025 0.25268 0.51987 0.25201 0.52011 0.25156 0.52049 0.25207 0.52012 0.25116 0.51990 0.24962 0.51205 0.23335 0.51605 0.28802 0.51483 0.26316 0.51423 0.25718 0.51584 0.28466 0.51519 0.25822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.486703 -0.096420 0.041661 -0.743971 0.422069 0.392581 0.402139 0.038535 0.417306 -0.401452 -0.556735 -0.480341 -0.866810 -0.412409 -0.377172 -0.367710 -0.379930 -0.267444 -0.251100 -0.230773 -0.236235 -0.279998 -0.246606 -0.244627 -0.633340 -0.625573 0.228258 0.234830 0.266386 0.209428 0.208646 0.360352 0.244888 0.225401 0.222165 0.292099 0.243279 0.280127 0.290624 0.235971 0.231224 0.227070 0.228119 0.228336 0.227440 0.228720 0.230480 0.254598 0.195930 0.222015 0.228590 0.199497 0.226588 0.00000 -9.90932 -9.90820 -9.90749 -9.90739 -9.90647 -9.90629 -9.90564 -9.90353 -9.90300 -9.90202 -9.90105 -9.90001 -9.89908 -9.89812 -9.89711 -9.89659 -9.89258 -9.89211 -9.89066 -9.89041 -9.87808 -0.93005 -0.83331 -0.78088 -0.77175 -0.76665 -0.72073 -0.69206 -0.69077 -0.67524 -0.66924 -0.66414 -0.64589 -0.63237 -0.61898 -0.60208 -0.58227 -0.54739 -0.54206 -0.53824 -0.53272 -0.51521 -0.50170 -0.49872 -0.47042 -0.45276 -0.44144 -0.43203 -0.42934 -0.41827 -0.40904 -0.40615 -0.40255 -0.39611 -0.39130 -0.38636 -0.38265 -0.37557 -0.37279 -0.36679 -0.36291 -0.35743 -0.34912 -0.34538 -0.34238 -0.33718 -0.32758 -0.32639 -0.32350 -0.32052 -0.31681 -0.31589 -0.30931 -0.30271 -0.29888 -0.29624 -0.28988 -0.28310 -0.27859 -0.26904 -0.23877 -0.22767 -0.21787 -0.21538 -0.21027 -0.20404 -0.20150 -0.15988 -0.04412 -0.03987 -0.03474 -0.02729 -0.02503 -0.02291 0.04594 0.07329 0.08249 0.08732 0.09417 0.09790 0.09907 0.10651 0.11149 0.11368 0.11652 0.12189 0.12399 0.12981 0.13288 0.13518 0.13846 0.14055 0.14299 0.14727 0.15053 0.15166 0.15648 0.15921 0.16149 0.16621 0.16979 0.17313 0.18031 0.18404 0.18461 0.18678 0.19876 0.20413 0.20469 0.20766 0.21173 0.21351 0.21959 0.22549 0.23486 0.23687 0.24903 0.25046 0.25554 0.26122 0.26598 0.27166 0.27334 0.27532 0.28301 0.28332 0.28524 0.28995 0.30002 0.30561 0.30927 0.31625 0.32131 0.32540 0.33253 0.33587 0.34176 0.34482 0.34928 0.35514 0.35766 0.36010 0.36384 0.36519 0.36927 0.37146 0.37406 0.37684 0.37779 0.38483 0.38805 0.39507 0.39631 0.40194 0.40381 0.40902 0.41187 0.41556 0.41756 0.42308 0.42538 0.43145 0.43646 0.44187 0.45016 0.45984 0.46379 0.46713 0.47671 0.47926 0.48336 0.49232 0.50157 0.50725 0.51417 0.51618 0.53068 0.53671 0.55292 0.56303 0.56856 0.57738 0.58552 0.60841 0.61504 0.61543 0.62133 0.62575 0.63292 0.64093 0.64347 0.65385 0.65756 0.66059 0.67664 0.69192 0.69853 0.71716 0.71846 0.73530 0.74622 0.76729 0.77626 0.78474 0.79618 0.80314 0.84133 0.84262 0.86585 0.87125 0.89666 0.90702 0.91159 0.91901 0.93183 0.93650 0.94078 0.94964 0.95985 0.97357 0.98335 0.99250 0.99614 0.99712 1.01592 1.02048 1.03447 1.04147 1.05074 1.05510 1.06614 1.09237 1.10264 1.12197 1.12642 1.13582 1.14360 1.14700 1.15215 1.16339 1.17910 1.18109 1.18824 1.19993 1.22441 1.23255 1.25478 1.26352 1.27847 1.28363 1.29664 1.31440 1.33286 1.34351 1.39029 1.42128 1.45186 1.48628 1.50649 1.51310 1.53342 1.54833 1.81081 22.29293 22.38560 22.40761 22.53834 22.55141 22.55901 22.57049 22.57481 22.58792 22.60158 22.61662 22.64766 22.65290 22.65965 22.67390 22.68547 22.69242 22.70225 22.72012 22.72697 22.75243 22.78105 22.79619 22.83519 31.52352 41.57271 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13235 0.85940 0.94334 0.93634 1.29014 1.06975 1.07577 0.48688 0.28709 0.37534 1.15942 0.83093 0.83419 0.72514 1.05634 1.03703 0.90936 0.26118 0.21266 0.06523 1.17449 0.81364 0.73390 0.62827 0.86227 0.89356 0.74245 0.03330 0.08361 0.01121 1.17425 0.81400 0.71663 0.74106 0.86774 0.92144 0.88896 0.13207 0.27040 0.20187 1.17438 0.81381 0.75022 0.41482 0.87659 0.89303 0.81328 -0.12706 -0.14334 0.06161 1.17439 0.81384 0.75288 0.43007 0.83128 0.88140 0.87288 0.04582 -0.14238 -0.05705 1.17441 0.81383 0.75056 0.43819 0.86470 0.81144 0.90356 -0.06460 0.07547 -0.14362 1.17441 0.81370 0.75169 0.47839 0.89403 0.87737 0.79622 -0.01661 0.00042 0.15731 1.17438 0.81386 0.75201 0.40724 0.88267 0.89855 0.80554 -0.14488 -0.12686 0.12816 1.17439 0.81397 0.75323 0.56543 0.91158 0.89374 0.80725 0.16522 0.09212 0.25345 1.17432 0.81407 0.72602 0.72166 0.88546 0.86183 0.88970 0.15239 0.16496 0.16293 1.17439 0.81401 0.75150 0.56418 0.91162 0.89941 0.80196 0.20709 0.11859 0.22598 1.17417 0.81423 0.71838 0.75655 0.94959 0.88256 0.90596 0.26968 0.19085 0.22661 1.17437 0.81399 0.74941 0.55988 0.82733 0.92168 0.86959 0.18708 0.07356 0.23186 1.17439 0.81399 0.75267 0.55471 0.86892 0.82078 0.92125 0.05652 0.18285 0.21281 1.17438 0.81399 0.75346 0.56082 0.82695 0.90969 0.87640 0.22128 0.01983 0.22750 1.17437 0.81401 0.74882 0.56933 0.89055 0.82050 0.90927 0.11252 0.16768 0.20221 1.17439 0.81411 0.75201 0.52459 0.89631 0.91255 0.80488 0.00795 0.17117 0.19918 1.17441 0.81413 0.75407 0.52831 0.82659 0.90993 0.86896 0.21244 0.00917 0.13919 1.17441 0.81412 0.75460 0.53271 0.88439 0.81387 0.90678 0.12126 0.13964 0.09017 1.17441 0.81413 0.75411 0.52864 0.81803 0.91725 0.86862 0.15517 0.05626 0.13793 1.17441 0.81410 0.75260 0.53939 0.87329 0.81997 0.91254 0.05040 0.19970 0.11695 1.17442 0.81416 0.75449 0.53888 0.81799 0.92808 0.85637 0.15133 0.14220 0.06875 1.17442 0.81415 0.75545 0.53950 0.88856 0.82143 0.89165 0.15736 0.19409 0.00390 1.17429 0.81434 0.73315 0.69219 0.91705 0.92957 0.82959 0.20343 0.20927 0.11851 1.17430 0.81433 0.73485 0.68083 0.87585 0.90354 0.89322 0.17044 0.19058 0.17685 0.51454 0.26070 0.51409 0.25818 0.51677 0.23427 0.51500 0.27063 0.51234 0.28627 0.48799 0.16070 0.51716 0.24724 0.51510 0.27369 0.50780 0.26436 0.50200 0.20588 0.51636 0.23810 0.51256 0.21749 0.51179 0.20558 0.51962 0.22789 0.51667 0.25889 0.51648 0.26082 0.51597 0.25760 0.51642 0.26068 0.51635 0.25868 0.51627 0.25900 0.51589 0.25532 0.51245 0.23357 0.50845 0.30828 0.51355 0.26757 0.51317 0.26262 0.50870 0.30132 0.51372 0.26260 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.456404 -0.091471 0.023296 -0.728406 0.472662 0.396873 0.376058 0.073061 0.409334 -0.430385 -0.553345 -0.468742 -0.888580 -0.408751 -0.358904 -0.384309 -0.409246 -0.257138 -0.237198 -0.231943 -0.224566 -0.253341 -0.246670 -0.240525 -0.621389 -0.614791 0.224759 0.227732 0.248961 0.214377 0.201385 0.351301 0.235593 0.211208 0.227845 0.292122 0.245542 0.269943 0.282636 0.252488 0.224437 0.222704 0.226426 0.222891 0.224968 0.224726 0.228790 0.253973 0.183269 0.218876 0.224209 0.189987 0.223672 0.00000 -3.14808275e-01 4.49020980e-01 2.32347553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8002 1.1413 0.5906 1.5138 -139.6354 -146.1274 -150.6040 2.5433 6.7038 -0.9085 5.8202 -0.6718 -5.1484 2.5433 6.7038 -0.9085 -2.2041 -43.3158 2.5730 34.6160 37.1524 -7.2460 28.5313 7.7878 4.2337 3.2071 -10100.5990 -3520.0729 -1020.3984 270.1782 -108.2401 75.9553 42.9516 -98.8482 21.5085 -2201.9605 -1908.5163 -733.4730 -34.9282 -0.9034 54.0930 0 -1059.2670602 8.426E-9 1.003E-5 4.3271689,-0.499463,-3.8277059,1.8908506,4.984141,-0.6754663 C01 [X(C24H27N1O1)] -0.3148083 0.449021 0.2323476 @ 0.000012198 -0.000012698 0.000021885 -0.000012270 -0.000030887 -0.000012786 -0.000012484 0.000018805 -0.000012203 -0.000002308 -0.000033183 -0.000023060 0.000018994 0.000005555 0.000007619 -0.000006933 -0.000008576 -0.000009412 0.000002439 -0.000005642 0.000014514 -0.000016074 0.000012076 -0.000016203 0.000019664 -0.000003914 0.000003710 0.000002049 0.000001853 0.000009327 -0.000025572 0.000044108 0.000015506 -0.000021266 0.000000110 -0.000004417 -0.000006595 -0.000013919 -0.000015848 0.000004853 -0.000009910 0.000007113 0.000001191 -0.000008375 -0.000000108 -0.000009328 0.000011698 0.000009571 -0.000003077 0.000005080 0.000001706 -0.000000684 -0.000002194 -0.000001910 -0.000002336 -0.000001964 0.000005969 0.000003792 -0.000006660 -0.000010205 -0.000006209 -0.000005632 -0.000008307 0.000007657 0.000003886 0.000006906 -0.000000421 -0.000007819 0.000002957 0.000002840 -0.000006282 0.000007880 0.000004345 0.000005600 -0.000028565 0.000019023 -0.000014321 0.000020945 -0.000003658 0.000008670 -0.000001164 -0.000007459 0.000004658 0.000001189 -0.000000582 -0.000000686 -0.000005925 0.000002529 0.000003043 -0.000004018 0.000003324 0.000003358 -0.000006511 -0.000003593 0.000005264 -0.000005952 -0.000003021 0.000002025 0.000000977 0.000009086 0.000009597 0.000008121 0.000006550 0.000001984 0.000012915 0.000004566 0.000006185 0.000003023 -0.000003789 0.000000509 0.000002580 0.000004404 -0.000006948 0.000001732 -0.000002537 -0.000002712 -0.000005363 0.000011175 -0.000006229 0.000002974 -0.000007160 -0.000002445 0.000002074 -0.000000504 -0.000007616 0.000001610 0.000005640 -0.000004431 0.000000231 -0.000007345 -0.000002379 -0.000001225 0.000004312 -0.000003909 0.000002389 -0.000004508 -0.000007836 0.000002672 0.000007451 -0.000003394 0.000000530 0.000000298 0.000006901 0.000005516 0.000003724 0.000008442 -0.000000550 0.000002979 0.000013764 0.000003987 -0.000000169 0.000017530 -0.000004725 0.000001392 0.000007304 -0.000002980 0.000003406 0.000012556 -0.000006694 318.2628999999998 AuxInfo=1/0/N:13,25,26,23,24,19,21,20,22,18,10,12,14,16,15,17,4,11,8,5,9,6,7,3,2,1/E:(2,3)(4,5)(6,7,8,9)(13,14,15,16)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3/rA:53ONCCC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s8;s5;s2s9;s9;s8;s6;s7;s6;s7;s10s12;s14;s15;s16;s17;s19s21;s20s22;s2;s2;s4;s4;s10;s11;s11;s1;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000264985 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C24H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2628999999998 0 1 AuxInfo=1/0/N:13,25,26,23,24,19,21,20,22,18,10,12,14,16,15,17,4,11,8,5,9,6,7,3,2,1/E:(2,3)(4,5)(6,7,8,9)(13,14,15,16)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3/rA:53ONCCC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s8;s5;s2s9;s9;s8;s6;s7;s6;s7;s10s12;s14;s15;s16;s17;s19s21;s20s22;s2;s2;s4;s4;s10;s11;s11;s1;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14577.inp" -scrdir="/scratch/" chk=000264985-Freq.chk nprocshared=4 mem=3GB #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 000264985 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000170 0.000041 0.064202 0.017891 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.503960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2249.4052386574 314 732 314 93 93 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 53 53 53 1.00e+00 60 F C24H27NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:13,25,26,23,24,19,21,20,22,18,10,12,14,16,15,17,4,11,8,5,9,6,7,3,2,1/E:(2,3)(4,5)(6,7,8,9)(13,14,15,16)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3/rA:53ONCCC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s5;s8;s5;s2s9;s9;s8;s6;s7;s6;s7;s10s12;s14;s15;s16;s17;s19s21;s20s22;s2;s2;s4;s4;s10;s11;s11;s1;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3195002 0.1204378 0.0978102 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= 22155 NPrTT= 112255 LenC2= 18778 LenP2D= 57704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.05D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 301 301 302 302 302 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1058.84331474276 -1058.98555987841 -0.142245135644 -1059.23802326718 -0.252463388769 -1059.25183500515 -0.013811737977 -1059.26573074091 -0.013895735761 -1059.26724139515 -0.001510654234 -1059.26730255636 -0.000061161212 -1059.26731883861 -0.000016282249 -1059.26695395028 0.000364888324 -1059.26696921161 -0.000015261324 -1059.26696821570 0.000000995910 -1059.26696941261 -0.000001196915 -1059.26696942368 -0.000000011070 -1059.26696942411 -0.000000000424 -1059.26696942421 -0.000000000098 -1059.26696942417 0.000000000039 -1059.26696942 16 1.053633322116e+03 -6.960815077620e+03 2.598509547422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 402653184 MDV= 402449999 LenX= 402449999 LenY= 402350962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652336 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 4.54D+02 6.98D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 9.95D+01 1.87D+00. 159 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 3.25D-01 5.19D-02. 159 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 6.57D-05 5.35D-04. 91 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 2.22D-08 1.78D-05. 6 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 3.85D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 3.33D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 736 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.311 -15.369 275.230 -22.097 1.269 206.108 481.914 -39.490 504.267 -68.089 7.465 426.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12588.400S Mon Mar 5 19:17:34 2018 -18.75842 -13.98846 -9.97049 -9.91781 -9.91522 -9.90932 -9.90820 -9.90749 -9.90740 -9.90646 -9.90629 -9.90562 -9.90351 -9.90300 -9.90202 -9.90105 -9.90000 -9.89907 -9.89811 -9.89710 -9.89659 -9.89257 -9.89210 -9.89065 -9.89040 -9.87808 -0.93004 -0.83331 -0.78088 -0.77174 -0.76665 -0.72072 -0.69206 -0.69077 -0.67524 -0.66923 -0.66413 -0.64588 -0.63237 -0.61898 -0.60208 -0.58227 -0.54739 -0.54206 -0.53824 -0.53272 -0.51521 -0.50170 -0.49871 -0.47043 -0.45276 -0.44143 -0.43202 -0.42933 -0.41827 -0.40904 -0.40615 -0.40255 -0.39611 -0.39130 -0.38636 -0.38264 -0.37557 -0.37279 -0.36679 -0.36291 -0.35743 -0.34912 -0.34538 -0.34238 -0.33718 -0.32758 -0.32639 -0.32350 -0.32052 -0.31681 -0.31589 -0.30931 -0.30271 -0.29888 -0.29623 -0.28988 -0.28310 -0.27858 -0.26903 -0.23877 -0.22768 -0.21787 -0.21537 -0.21027 -0.20404 -0.20150 -0.15988 -0.04412 -0.03987 -0.03473 -0.02728 -0.02503 -0.02290 0.04595 0.07329 0.08248 0.08732 0.09418 0.09791 0.09907 0.10651 0.11150 0.11368 0.11651 0.12190 0.12399 0.12981 0.13288 0.13519 0.13847 0.14056 0.14299 0.14727 0.15053 0.15167 0.15648 0.15922 0.16150 0.16621 0.16980 0.17314 0.18031 0.18405 0.18459 0.18678 0.19876 0.20413 0.20470 0.20766 0.21173 0.21352 0.21959 0.22550 0.23487 0.23687 0.24903 0.25048 0.25555 0.26122 0.26598 0.27167 0.27334 0.27532 0.28302 0.28332 0.28525 0.28995 0.30003 0.30561 0.30928 0.31625 0.32131 0.32540 0.33253 0.33588 0.34177 0.34482 0.34930 0.35514 0.35766 0.36011 0.36384 0.36520 0.36928 0.37146 0.37407 0.37686 0.37779 0.38485 0.38806 0.39509 0.39634 0.40195 0.40381 0.40903 0.41187 0.41556 0.41758 0.42307 0.42538 0.43146 0.43647 0.44190 0.45018 0.45986 0.46382 0.46715 0.47673 0.47927 0.48337 0.49234 0.50158 0.50727 0.51419 0.51621 0.53070 0.53671 0.55293 0.56304 0.56856 0.57739 0.58552 0.60841 0.61504 0.61544 0.62133 0.62577 0.63293 0.64093 0.64348 0.65384 0.65755 0.66060 0.67663 0.69192 0.69854 0.71715 0.71846 0.73531 0.74623 0.76730 0.77629 0.78472 0.79619 0.80315 0.84135 0.84262 0.86585 0.87125 0.89666 0.90702 0.91160 0.91902 0.93183 0.93650 0.94079 0.94965 0.95985 0.97358 0.98336 0.99250 0.99614 0.99713 1.01593 1.02048 1.03447 1.04148 1.05073 1.05510 1.06616 1.09237 1.10265 1.12198 1.12642 1.13583 1.14360 1.14701 1.15215 1.16340 1.17911 1.18110 1.18824 1.19992 1.22442 1.23255 1.25480 1.26352 1.27847 1.28363 1.29663 1.31441 1.33287 1.34351 1.39031 1.42129 1.45186 1.48629 1.50649 1.51310 1.53343 1.54833 1.81081 22.29293 22.38560 22.40761 22.53834 22.55141 22.55901 22.57050 22.57482 22.58793 22.60158 22.61663 22.64767 22.65291 22.65966 22.67391 22.68548 22.69242 22.70225 22.72013 22.72697 22.75244 22.78104 22.79619 22.83520 31.52351 41.57272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.456454 -0.091417 0.023428 -0.728404 0.472804 0.397014 0.375862 0.073164 0.409435 -0.430385 -0.553367 -0.468848 -0.888674 -0.408774 -0.358863 -0.384328 -0.409207 -0.257167 -0.237189 -0.231917 -0.224602 -0.253352 -0.246669 -0.240559 -0.621435 -0.614851 0.224759 0.227701 0.248945 0.214376 0.201380 0.351297 0.235581 0.211209 0.227867 0.292118 0.245515 0.269969 0.282575 0.252492 0.224430 0.222696 0.226424 0.222907 0.224973 0.224718 0.228810 0.253976 0.183269 0.218884 0.224224 0.189978 0.223681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N C C C C C C C C C C C C C C C C C C C C C C C C -0.105157 -0.091417 0.023428 -0.275944 0.472804 0.397014 0.375862 0.073164 0.409435 -0.181440 -0.137611 -0.233266 -0.157480 -0.163259 -0.088895 -0.101754 -0.156714 -0.032737 -0.014492 -0.005493 -0.001695 -0.028379 -0.021951 -0.011749 0.034694 0.023032 0.00000 -3.27640886e-01 -4.33974309e-01 -2.43353531e-01 3.07311137e+02 -1.53689766e+01 2.75230142e+02 -2.20970701e+01 1.26911944e+00 2.06107545e+02 -10.8582 -8.3376 -0.0005 -0.0004 0.0004 7.1635 20.6500 28.9892 34.4066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1222 28.9618 34.2950 38.5972 42.6741 55.0664 59.8251 77.3785 90.5220 126.7287 139.6794 179.4671 194.9176 211.0654 220.5758 229.0447 240.4346 249.2796 264.9910 285.1358 292.5897 304.0551 316.4440 326.0200 350.5506 357.5829 399.6716 402.2697 404.8868 426.5404 433.5588 458.1486 477.0462 504.4822 510.8218 542.1066 554.5764 589.3595 612.4466 615.6808 616.7128 637.4198 696.5532 704.5462 705.6609 717.0702 738.1783 763.4675 774.2182 789.3341 816.6535 825.5963 845.5352 854.1387 858.6073 893.2428 913.9931 920.4314 927.0822 948.2071 964.8016 977.4017 978.4467 981.2368 986.6086 989.7853 990.8610 997.4847 997.8129 1016.3496 1020.9598 1028.6241 1031.5521 1034.6882 1044.7116 1076.1456 1082.8343 1086.7780 1088.9800 1096.3153 1133.2893 1150.8584 1162.1823 1167.9729 1171.0013 1172.0668 1180.9120 1189.2305 1191.3722 1193.2955 1205.5015 1243.1587 1257.3215 1260.6560 1279.7912 1300.0118 1312.2588 1319.5649 1339.7133 1356.0083 1376.6722 1379.1283 1382.9130 1387.1651 1416.1655 1433.1580 1435.1663 1439.7940 1451.3076 1451.9661 1458.4917 1465.1420 1469.8422 1473.7271 1475.9595 1479.8602 1480.7156 1483.4677 1486.3071 1506.6593 1588.2930 1592.1259 1596.5099 1605.0458 1608.8398 1613.0676 2842.3803 2846.3500 2862.9519 2958.4794 2993.4106 2998.3567 3014.9021 3028.3462 3040.2694 3048.3124 3074.4095 3077.1548 3091.7065 3112.1361 3117.6840 3122.5995 3124.2779 3126.7586 3131.6271 3139.9315 3145.6095 3153.2066 3153.9214 3157.3083 3165.5232 3180.4606 3569.5517 4.6901 3.8714 3.1211 3.9062 4.1545 4.7153 3.2826 3.8098 4.0039 4.1086 4.3146 3.5081 1.1473 2.8953 1.3505 2.1332 2.8994 1.5125 3.7363 4.5190 2.8234 1.8506 1.9175 3.4538 2.9380 2.0544 2.8127 2.8539 2.7978 2.9190 3.0805 2.3133 3.4172 4.3626 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