Gaussian 09 GINC-KIMIK2023 CBGUSER 000040215 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:18,19,21,23,9,7,8,20,16,5,6,10,11,14,17,13,15,12,22,4,3,2,1/E:(1,2)(6,7)(10,11)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:52OOO1NCCCCCCCC3C3CC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s13;s12;s13;s15;s14;s14;s16s17;s17;s2s3s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s18;s19;s19;s19;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24150.inp" -scrdir="/scratch/" chk=000040215.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 000040215 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 23 23 23 11 12 22 23 22 5 6 10 7 24 25 8 26 27 9 28 29 9 30 31 32 33 11 34 35 36 37 13 15 14 16 18 19 38 17 22 20 39 20 21 40 41 42 43 44 45 46 47 48 49 50 51 52 1.4216 1.3705 1.3664 1.4317 1.2355 1.4696 1.4697 1.4626 1.5294 1.0976 1.0925 1.5295 1.0967 1.0981 1.5244 1.096 1.0976 1.5244 1.0975 1.0959 1.097 1.0954 1.5204 1.0977 1.0978 1.0927 1.0961 1.3919 1.392 1.4933 1.395 1.5397 1.5397 1.0953 1.3948 1.459 1.3948 1.0865 1.3949 1.4942 1.0953 1.0955 1.0957 1.0954 1.0956 1.0958 1.0868 1.0948 1.0956 1.095 1.094 1.0931 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 11 22 5 5 6 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 9 9 30 7 7 7 8 8 32 4 4 4 11 11 34 1 1 1 10 10 36 1 1 13 12 12 14 13 13 13 18 18 19 12 12 17 13 13 20 15 15 20 14 14 14 40 40 41 14 14 14 43 43 44 16 16 17 17 17 17 47 47 48 2 2 3 2 2 2 50 50 51 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 12 23 6 10 10 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 10 36 37 36 37 37 13 15 15 14 16 16 18 19 38 19 38 38 17 22 22 20 39 39 20 21 21 40 41 42 41 42 42 43 44 45 44 45 45 17 46 46 47 48 49 48 49 49 3 15 15 50 51 52 51 52 52 116.7941 116.6863 111.1934 110.4706 110.4802 111.1459 111.0049 112.3325 109.6486 104.7666 107.7024 111.152 109.8196 110.8198 108.0747 109.5725 107.2855 111.346 109.7844 109.6131 109.6254 109.4241 106.9451 111.3282 109.5518 109.7438 109.4525 109.7109 106.9519 110.4523 109.49 110.105 109.4915 110.1037 107.1343 110.6771 111.7931 110.1679 110.0333 108.0747 105.9249 108.7429 108.4229 108.8753 112.6701 110.1627 107.8896 119.5666 120.0185 120.4149 121.0377 119.7975 119.1648 112.4086 112.421 110.5589 109.8945 106.0823 105.0337 119.789 120.0371 120.1739 119.9936 121.3618 118.6446 120.0044 121.2169 118.7786 112.0645 110.5049 110.7734 107.6255 107.8789 107.8294 112.0374 110.5263 110.7995 107.6147 107.8428 107.8555 120.0006 119.0253 120.9741 110.5201 111.849 110.5447 107.2675 109.3484 107.1857 124.3425 111.3987 124.2587 110.2751 108.1287 110.0844 108.7884 110.6789 108.8231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 23 23 22 22 22 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 1 1 15 15 1 1 13 13 12 12 12 16 16 16 12 12 14 14 13 13 13 19 19 19 38 38 38 13 13 13 18 18 18 38 38 38 12 12 22 22 12 12 17 17 13 13 39 39 15 15 21 21 15 15 15 20 20 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 11 11 11 12 12 22 22 23 23 23 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 22 22 22 22 20 20 20 20 20 20 20 20 21 21 21 21 21 21 10 36 37 13 15 3 15 50 51 52 7 24 25 7 24 25 8 26 27 8 26 27 11 34 35 11 34 35 9 28 29 9 28 29 9 28 29 9 30 31 9 30 31 9 30 31 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 1 36 37 1 36 37 1 36 37 14 16 14 16 17 22 17 22 18 19 38 18 19 38 20 39 20 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 20 21 20 21 2 3 2 3 17 46 17 46 16 46 16 46 47 48 49 47 48 49 149.0846 26.2633 -90.8701 89.969 -90.0178 0.0024 -179.9457 60.0632 178.8944 -62.3421 58.943 -63.3806 175.9651 -178.0116 59.6647 -60.9895 -58.9567 -178.4988 63.1447 178.0034 58.4613 -59.8951 61.7705 -61.2703 -178.7641 -174.7701 62.1891 -55.3047 -55.7944 -177.3823 65.4243 67.3115 -54.2764 -171.4698 -177.347 61.0651 -56.1284 55.8094 -65.3921 177.4659 176.3866 55.1851 -61.9569 -67.0133 171.7852 54.6432 52.3152 -68.332 174.1291 173.9956 53.3484 -64.1906 -69.0137 170.3391 52.8002 -52.3152 68.3312 -174.1298 68.9443 -170.4093 -52.8703 -173.9907 -53.3444 64.1946 179.2651 -60.5098 60.0217 -56.6799 63.5452 -175.9233 58.5473 178.7724 -60.6962 0.0047 -179.9733 179.9914 0.0134 179.9751 0.0377 -0.0116 -179.949 -117.6699 117.6971 0.6686 62.3082 -62.3247 -179.3533 -0.0138 179.9907 -179.9923 0.0123 -65.1469 174.826 55.3876 60.8661 -59.1611 -178.5994 173.9088 53.8817 -65.5567 65.2009 -174.789 -55.2873 -60.805 59.205 178.7068 -174.523 -54.513 64.9888 0.0103 179.9946 179.9476 -0.0681 89.8894 -90.0588 -90.0478 90.0041 0.0126 179.9902 -179.9918 -0.0142 -0.0108 -179.988 -179.9955 0.0273 61.5611 -178.9966 -59.6409 -118.4543 0.9879 120.3436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 312 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 16755 LenP2D= 51375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.41D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00242 0.00252 0.00396 0.00602 0.00639 0.00645 0.00866 0.00887 0.00977 0.01251 0.01281 0.01595 0.01670 0.01744 0.01965 0.02080 0.02152 0.02156 0.02163 0.02239 0.02247 0.02311 0.02727 0.03132 0.03970 0.04136 0.04305 0.04459 0.04538 0.04600 0.04839 0.04986 0.05067 0.05132 0.05392 0.05396 0.05480 0.05506 0.05631 0.05663 0.05714 0.05828 0.05943 0.06079 0.06145 0.06758 0.07208 0.07260 0.07968 0.08016 0.08043 0.08574 0.08921 0.09118 0.09244 0.09284 0.10228 0.10753 0.11214 0.11993 0.12159 0.12769 0.13765 0.15013 0.15360 0.15737 0.15968 0.15976 0.15995 0.15999 0.15999 0.16000 0.16000 0.16003 0.16004 0.16017 0.16086 0.16154 0.16237 0.16808 0.18237 0.18321 0.20826 0.21411 0.21742 0.22592 0.23711 0.24200 0.24774 0.24911 0.25014 0.25309 0.25694 0.26148 0.27489 0.28158 0.28535 0.28650 0.28973 0.29282 0.29635 0.30544 0.32527 0.32788 0.33435 0.33624 0.33905 0.33925 0.33957 0.33975 0.33978 0.34047 0.34059 0.34120 0.34136 0.34152 0.34157 0.34165 0.34179 0.34190 0.34193 0.34200 0.34202 0.34228 0.34235 0.34322 0.34334 0.34364 0.34428 0.34497 0.34531 0.34809 0.34948 0.35167 0.35241 0.35595 0.36809 0.38114 0.39749 0.41204 0.43610 0.43884 0.46346 0.47142 0.48901 0.49354 0.50458 0.52317 0.86837 RFO step: Lambda=-7.30069695D-08. 1 2 0.00093377 0.00000054 0.00000029 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 2.81063 2.67923 2.64805 2.80374 2.37044 2.80630 2.80660 2.80005 2.91438 2.12539 2.08910 2.91383 2.08963 2.12257 2.92190 2.09245 2.09214 2.92156 2.09245 2.09225 2.09809 2.09094 2.89921 2.11024 2.08916 2.08718 2.09251 2.68637 2.69189 2.89247 2.67471 2.93386 2.93295 2.08864 2.69680 2.83245 2.66373 2.07198 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-0.00010 -0.00006 -0.00001 -0.00012 -0.00007 0.00005 0.00005 0.00002 0.00001 0.00003 0.00006 0.00006 0.00009 0.00010 0.00006 0.00011 0.00011 0.00007 0.00011 -0.00006 -0.00013 -0.00007 -0.00014 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00004 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00009 -0.00030 -0.00012 -0.00033 0.00060 0.00029 0.00063 0.00032 0.00004 0.00014 0.00011 0.00020 0.00004 -0.00006 0.00024 0.00015 -0.00026 -0.00018 -0.00018 -0.00047 -0.00040 -0.00039 2.81074 2.67930 2.64794 2.80375 2.37046 2.80629 2.80662 2.80010 2.91437 2.12542 2.08907 2.91385 2.08962 2.12255 2.92190 2.09243 2.09214 2.92152 2.09245 2.09221 2.09808 2.09092 2.89919 2.11022 2.08915 2.08712 2.09251 2.68635 2.69189 2.89250 2.67473 2.93383 2.93297 2.08862 2.69671 2.83244 2.66367 2.07198 2.67386 2.86974 2.09043 2.08994 2.08887 2.09017 2.09003 2.08726 2.07086 2.08986 2.08423 2.08623 2.08413 2.07742 2.08432 2.01491 2.00901 1.94453 1.96872 1.97614 1.93988 1.93035 1.89900 1.90470 1.91879 1.86984 1.93578 1.89030 1.94253 1.92069 1.90028 1.87327 1.93301 1.91021 1.89640 1.93111 1.91244 1.87956 1.93293 1.89645 1.90990 1.91171 1.93162 1.88013 1.92241 1.90816 1.92879 1.90778 1.92948 1.86623 1.93382 1.96802 1.90243 1.89877 1.89224 1.86598 1.85388 1.89720 1.92587 1.95053 1.92323 1.91234 2.08959 2.06824 2.12081 2.12500 2.04613 2.11170 1.94504 1.94354 1.87545 1.93343 1.89335 1.86979 2.10094 2.10497 2.07575 2.12375 2.08013 2.07915 2.05568 2.13080 2.09668 1.93782 1.92923 1.94520 1.88162 1.87861 1.88908 1.94622 1.92460 1.93856 1.87864 1.88387 1.88980 2.11803 2.08984 2.07521 1.95253 1.92974 1.93678 1.88527 1.85890 1.89807 2.12579 1.96271 2.19379 1.92375 1.82846 1.92372 1.94176 1.90440 1.94101 2.99321 0.89183 -1.20563 1.48166 -1.76076 0.07755 -3.10689 1.01614 3.10661 -1.08702 1.02979 -1.08879 -3.13812 -3.00835 1.15625 -0.89307 -1.03309 3.14068 1.08541 3.00901 0.89959 -1.15568 1.43504 -0.69794 -2.76727 -2.61961 1.53059 -0.53873 -0.98023 -3.11392 1.12122 1.15330 -0.98039 -3.02844 -3.08386 1.06564 -0.98241 0.98904 -1.11149 3.12311 3.08039 0.97987 -1.06872 -1.15411 3.02855 0.97996 0.93473 -1.16187 3.07178 3.05617 0.95957 -1.08997 -1.15713 3.02945 0.97991 -0.94015 1.15667 -3.07679 1.15125 -3.03510 -0.98539 -3.06149 -0.96466 1.08505 -3.12161 -1.05511 1.07551 -0.94870 1.11780 -3.03477 1.07458 3.14107 -1.01149 -0.04065 3.07253 -3.07829 0.03490 -3.04353 0.03800 -0.00466 3.07687 -2.00080 2.11383 0.07122 1.17026 -0.99830 -3.04091 -0.02880 3.13176 3.08461 -0.03802 -1.09213 3.10367 1.00205 1.08211 -1.00527 -3.10689 3.12976 1.04238 -1.05924 1.11019 -3.08694 -0.99186 -1.06491 1.02114 3.11623 -3.12695 -1.04090 1.05419 -0.03209 3.11738 -3.11461 0.03485 0.97069 -2.21575 -2.23011 0.86663 -0.00803 -3.13401 3.11461 -0.01137 0.03853 -3.11855 -3.11078 0.01533 0.95005 3.05209 -1.12338 -2.18348 -0.08144 2.02627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000011 0.004030 0.000934 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.045739e-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 R52 R53 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 23 23 23 11 12 22 23 22 5 6 10 7 24 25 8 26 27 9 28 29 9 30 31 32 33 11 34 35 36 37 13 15 14 16 18 19 38 17 22 20 39 20 21 40 41 42 43 44 45 46 47 48 49 50 51 52 1.4873 1.4178 1.4013 1.4837 1.2544 1.485 1.4852 1.4817 1.5422 1.1247 1.1055 1.5419 1.1058 1.1232 1.5462 1.1073 1.1071 1.546 1.1073 1.1072 1.1103 1.1065 1.5342 1.1167 1.1055 1.1045 1.1073 1.4216 1.4245 1.5306 1.4154 1.5525 1.5521 1.1053 1.4271 1.4989 1.4096 1.0964 1.4149 1.5186 1.1062 1.106 1.1054 1.1061 1.106 1.1045 1.0959 1.1059 1.1029 1.104 1.1029 1.0993 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 11 22 5 5 6 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 9 9 30 7 7 7 8 8 32 4 4 4 11 11 34 1 1 1 10 10 36 1 1 13 12 12 14 13 13 13 18 18 19 12 12 17 13 13 20 15 15 20 14 14 14 40 40 41 14 14 14 43 43 44 16 16 17 17 17 17 47 47 48 2 2 3 2 2 2 50 50 51 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 12 23 6 10 10 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 10 36 37 36 37 37 13 15 15 14 16 16 18 19 38 19 38 38 17 22 22 20 39 39 20 21 21 40 41 42 41 42 42 43 44 45 44 45 45 17 46 46 47 48 49 48 49 49 3 15 15 50 51 52 51 52 52 115.4508 115.1032 111.4144 112.8029 113.2262 111.1428 110.601 108.8067 109.1329 109.9389 107.1341 110.9129 108.3074 111.298 110.0479 108.877 107.3298 110.7548 109.4455 108.654 110.6419 109.5782 107.6918 110.7473 108.6579 109.4281 109.5387 110.6727 107.7222 110.1524 109.3269 110.5095 109.306 110.5508 106.9266 110.798 112.7624 108.9976 108.7888 108.4241 106.9119 106.2198 108.7091 110.3413 111.7524 110.1924 109.5699 119.7269 118.5007 121.5114 121.7529 117.236 120.9907 111.441 111.3565 107.4576 110.7768 108.4805 107.1319 120.3769 120.5971 118.9382 121.6828 119.1825 119.1259 117.7806 122.0907 120.1271 111.0288 110.5362 111.4519 107.8095 107.6361 108.236 111.5118 110.2699 111.0732 107.6377 107.9369 108.2773 121.3537 119.7398 118.9007 111.871 110.5646 110.9702 108.0159 106.5108 108.7512 121.8012 112.4513 125.6973 110.219 104.7591 110.2231 111.2555 109.1184 111.2114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 12 12 12 11 11 23 23 22 22 22 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 1 1 15 15 1 1 13 13 12 12 12 16 16 16 12 12 14 14 13 13 13 19 19 19 38 38 38 13 13 13 18 18 18 38 38 38 12 12 22 22 12 12 17 17 13 13 39 39 15 15 21 21 15 15 15 20 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 12 12 22 22 23 23 23 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 22 22 22 22 20 20 20 20 20 20 20 20 21 21 21 21 21 10 36 37 13 15 3 15 50 51 52 7 24 25 7 24 25 8 26 27 8 26 27 11 34 35 11 34 35 9 28 29 9 28 29 9 28 29 9 30 31 9 30 31 9 30 31 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 1 36 37 1 36 37 1 36 37 14 16 14 16 17 22 17 22 18 19 38 18 19 38 20 39 20 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 20 21 20 21 2 3 2 3 17 46 17 46 16 46 16 46 47 48 49 47 48 171.5498 51.1515 -69.0283 84.9161 -100.8634 4.4278 -178.0107 58.2387 178.0104 -62.268 59.0091 -62.3763 -179.7957 -172.3525 66.2621 -51.1573 -59.1989 179.9389 62.1811 172.3886 51.5264 -66.2314 82.2317 -39.9767 -158.5382 -150.0764 87.7152 -30.8462 -56.1607 -178.409 64.2469 66.0799 -56.1684 -173.5124 -176.6897 61.062 -56.282 56.6613 -63.6955 178.9315 176.4894 56.1326 -61.2404 -66.131 173.5122 56.1392 53.5488 -66.578 175.9956 175.0958 54.969 -62.4575 -66.3069 173.5663 56.1398 -53.8553 66.2841 -176.2776 65.9753 -173.8853 -56.4471 -175.3959 -55.2564 62.1818 -178.856 -60.4482 61.6248 -54.3568 64.051 -173.876 61.5691 179.9769 -57.9501 -2.3322 176.0405 -176.3738 1.9988 -174.3831 2.1739 -0.2706 176.2864 -114.6432 121.1097 4.0747 67.0447 -57.2024 -174.2374 -1.6465 179.4438 176.7393 -2.1704 -62.5729 177.8281 57.4145 62.0002 -57.5988 -178.0123 179.3224 59.7234 -60.6901 63.6081 -176.8705 -56.8315 -61.013 58.5084 178.5474 -179.159 -59.6376 60.4014 -1.8337 178.6297 -178.4473 2.0161 55.5819 -126.97 -127.8121 49.6359 -0.4624 -179.5731 178.4479 -0.6629 2.2056 -178.6763 -178.2483 0.8697 54.4486 174.8826 -64.3548 -125.0774 -4.6433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2081999999998 AuxInfo=1/0/N:18,19,21,23,9,7,8,20,16,5,6,10,11,14,17,13,15,12,22,4,3,2,1/E:(1,2)(6,7)(10,11)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:52OOO1NCCCCCCCC3C3CC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s13;s12;s13;s15;s14;s14;s16s17;s17;s2s3s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s18;s19;s19;s19;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3549895 0.1570971 0.1235267 -9.95360 -9.94964 -9.93774 -9.91287 -9.91118 -9.91043 -9.90951 -9.90869 -9.90018 -9.89733 -9.89621 -9.89532 -9.88504 -9.88445 -9.88408 -9.88397 -9.87695 -9.87385 -1.03053 -0.97945 -0.94488 -0.85312 -0.79729 -0.74309 -0.73026 -0.70748 -0.69470 -0.68414 -0.67465 -0.65378 -0.62301 -0.61215 -0.59392 -0.57325 -0.56413 -0.54787 -0.53596 -0.52332 -0.50386 -0.49297 -0.47422 -0.46127 -0.45649 -0.43587 -0.42969 -0.42770 -0.41796 -0.41677 -0.40801 -0.40307 -0.38745 -0.38504 -0.38246 -0.38206 -0.37786 -0.37592 -0.36675 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.6582 0.3733 2.8129 3.2866 -126.6891 -132.3969 -146.3509 -6.2597 7.1200 6.3948 8.4566 2.7487 -11.2053 -6.2597 7.1200 6.3948 37.1029 36.8373 -1.8865 12.7037 17.2832 15.0685 -5.0459 -9.4953 12.6688 6.3234 -7937.9160 -3123.1124 -934.1641 88.0360 122.7109 8.0026 49.8207 1.2491 24.7954 -1873.1953 -1493.5153 -739.1353 6.6761 25.0500 17.3743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:18,19,21,23,9,7,8,20,16,5,6,10,11,14,17,13,15,12,22,4,3,2,1/E:(1,2)(6,7)(10,11)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:52OOO1NCCCCCCCC3C3CC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s13;s12;s13;s15;s14;s14;s16s17;s17;s2s3s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s18;s19;s19;s19;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3424630 0.1461640 0.1115814 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= 279 279 279 279 279 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 16502 LenP2D= 50264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.73D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 280 280 280 280 280 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1019.94655848164 -1019.98196952284 -0.035411041204 -1020.27713300426 -0.295163481416 -1018.91791641587 1.359216588392 -1020.31747192232 -1.399555506453 -1020.45125101031 -0.133779087992 -1020.45486834295 -0.003617332632 -1020.45529427064 -0.000425927693 -1020.45535639163 -0.000062120990 -1020.45559368999 -0.000237298357 -1020.45559151419 0.000002175801 -1020.45559487455 -0.000003360361 -1020.45559478684 0.000000087701 -1020.45559498111 -0.000000194268 -1020.45559498746 -0.000000006347 -1020.45559498760 -0.000000000141 -1020.45559498764 -0.000000000045 -1020.45559499 17 1.016954964564e+03 -6.487637140120e+03 2.395434095032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.52382748e-01 1.46863253e-01 1.10668911e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000436518 0.003523974 -0.038391434 -0.001844029 -0.010765257 0.022587702 -0.003615449 0.016466117 -0.021234615 0.004188890 -0.005236676 0.001806852 -0.010438783 -0.009316619 0.014545265 -0.007559944 -0.011343925 0.002892726 -0.003932660 0.001907371 0.001480552 -0.002824608 -0.000843088 -0.002219728 -0.003820002 -0.000014161 0.001802814 0.004385772 -0.009284503 -0.000561121 -0.011890219 -0.005869161 0.011797914 0.010965054 0.000031390 0.007492777 0.005735913 -0.016747201 0.001237591 -0.003246155 -0.022150041 -0.003914825 0.005020960 -0.004972591 0.007610414 0.007484268 0.004026664 0.003555333 0.013210487 0.011901510 0.006792581 -0.001827020 0.000893306 0.002041735 0.002033713 0.001853523 -0.002646473 0.006485991 -0.007936051 0.002706621 0.002332132 0.007619059 0.001084870 0.003901177 -0.004100374 -0.006939449 -0.016370225 0.015447665 -0.002575913 0.000507605 0.015208144 -0.003890974 0.009283329 -0.001760036 -0.002147669 0.004366414 -0.003303837 -0.005141507 -0.001013046 0.014690795 -0.004839921 0.001771710 0.004595662 0.006199158 0.001928633 -0.006098968 0.000829897 0.001657358 -0.006197323 0.000852852 -0.005147456 0.001037147 -0.005670530 -0.001188819 0.008029540 -0.001686601 -0.006514809 -0.000746171 0.003715936 0.002998718 0.014305563 -0.002665978 -0.001509720 -0.004308506 -0.003803136 -0.002362480 0.005323771 0.006247860 -0.004508922 -0.008769626 0.003348141 -0.006461135 0.004853358 -0.003482608 0.001999979 -0.006546297 0.000812818 0.005977835 0.000501666 0.003657825 -0.001289910 -0.006399472 -0.001545949 -0.004340988 0.002269535 0.004754672 0.006196242 0.000344139 0.003477706 -0.001798311 -0.006370772 -0.000885466 0.001050493 0.002858175 -0.005297338 0.003875024 0.004642692 0.002511443 -0.005435852 0.006364796 0.002022294 0.004011709 -0.000742196 0.002374366 -0.001659013 0.006478589 -0.004543573 -0.002101257 0.001415583 -0.007445487 -0.000654068 -0.002741321 0.006124824 0.001548953 0.005974439 -0.004835244 0.038391434 0.007385299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1020.48168582178 -1020.48190625543 -0.000220433651 -1020.48190531843 0.000000936992 -1020.48166393367 0.000241384764 -1020.48166248260 0.000001451068 -1020.48166471429 -0.000002231688 -1020.48166476173 -0.000000047442 -1020.48166487690 -0.000000115168 -1020.48166487770 -0.000000000795 -1020.48166487793 -0.000000000234 -1020.48166487794 -0.000000000006 -1020.48166488 11 1.015302232630e+03 -6.385909628045e+03 2.345850527196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804957 -18.769492 -18.757572 -13.986604 -10.027552 -9.960527 -9.948917 -9.936832 -9.922099 -9.920193 -9.915733 -9.915548 -9.915064 -9.910783 -9.906139 -9.905793 -9.902359 -9.890398 -9.889799 -9.888832 -9.885883 -9.883398 -9.881045 -1.004743 -0.945609 -0.925595 -0.839097 -0.784624 -0.733781 -0.721848 -0.695259 -0.685422 -0.677246 -0.663730 -0.644942 -0.617530 -0.611921 -0.582770 -0.566428 -0.558849 -0.540954 -0.530334 -0.518197 -0.491676 -0.488757 -0.460297 -0.451118 -0.447190 -0.428364 -0.420268 -0.417294 -0.407485 -0.405313 -0.398131 -0.395038 -0.386248 -0.382706 -0.381177 -0.374120 -0.371625 -0.365224 -0.362227 -0.352635 -0.348965 -0.347439 -0.341982 -0.336786 -0.333923 -0.329612 -0.320757 -0.315622 -0.308776 -0.300952 -0.300226 -0.293508 -0.288422 -0.286439 -0.280595 -0.276679 -0.270562 -0.266389 -0.254651 -0.232116 -0.219240 -0.213393 -0.205201 -0.162809 -0.068642 -0.031630 -0.016090 0.043189 0.048267 0.069937 0.082224 0.090371 0.092000 0.093910 0.102210 0.103036 0.107654 0.112790 0.117115 0.118892 0.122956 0.125350 0.132069 0.135503 0.139665 0.145085 0.147303 0.150850 0.153845 0.157690 0.161531 0.166663 0.169489 0.172567 0.176145 0.177228 0.181275 0.183700 0.187555 0.190693 0.194776 0.202963 0.203119 0.205016 0.206123 0.208873 0.213901 0.218352 0.221658 0.224156 0.231694 0.232775 0.240123 0.241120 0.249132 0.251666 0.256534 0.261077 0.266134 0.276645 0.279112 0.282960 0.288552 0.292724 0.297615 0.303024 0.306148 0.310444 0.323337 0.327100 0.335362 0.342622 0.345503 0.346037 0.349982 0.353240 0.359967 0.364738 0.367255 0.375512 0.381103 0.385710 0.389871 0.400406 0.406208 0.409053 0.416113 0.420471 0.426971 0.430322 0.443725 0.445807 0.451324 0.459210 0.467252 0.473055 0.478040 0.479510 0.484559 0.487685 0.497693 0.501380 0.506140 0.513690 0.545944 0.554209 0.564395 0.568349 0.576121 0.600180 0.609362 0.626726 0.636612 0.665095 0.681255 0.689576 0.711815 0.745397 0.747701 0.757862 0.770110 0.801797 0.826780 0.833500 0.843759 0.845192 0.855580 0.883244 0.891262 0.907911 0.916642 0.928389 0.934550 0.944002 0.951918 0.962257 0.964965 0.969523 0.984440 1.001376 1.009170 1.017677 1.020074 1.035246 1.053324 1.059868 1.074697 1.078291 1.098426 1.100513 1.108298 1.110371 1.112012 1.121526 1.128373 1.131118 1.136518 1.138871 1.154797 1.166190 1.177651 1.182208 1.193390 1.206470 1.208920 1.210687 1.230442 1.234876 1.261151 1.269787 1.281917 1.303827 1.326353 1.376504 1.388125 1.442339 1.461637 1.479298 1.593951 1.679831 1.703381 1.827360 22.310537 22.481457 22.504892 22.531948 22.550123 22.562740 22.585584 22.598726 22.605517 22.617456 22.634396 22.649364 22.656563 22.673200 22.676259 22.690300 22.705554 22.721555 22.817073 31.548629 41.502060 41.549401 41.593633 29.116011 29.116898 29.116818 22.049302 15.955744 15.954974 15.958480 15.957979 15.955284 15.952296 15.958227 15.957250 15.958562 15.953938 15.954037 15.958624 15.954235 15.958677 15.957646 15.957704 15.955513 15.957060 15.956974 2.482893 2.492987 2.823569 1.701177 1.541731 1.447283 1.402031 1.642144 1.492834 1.434342 1.613446 1.674114 1.526104 1.347725 1.580279 1.535310 1.406214 1.524480 1.474676 1.534065 1.667427 1.226332 1.399937 1.347445 1.288795 1.224384 1.131600 1.353563 1.457327 1.483360 1.203606 1.440716 1.198265 1.040573 1.128497 1.371372 1.138039 1.164211 1.051513 1.361847 1.327443 1.415908 1.297363 1.012474 1.245947 1.389865 1.346247 1.303283 1.698531 1.445867 1.134894 1.376502 1.543560 1.329438 1.154705 1.323526 1.376218 1.536402 2.289328 2.039315 1.997259 1.878644 1.587326 1.672624 1.907659 1.579248 1.951064 1.828284 1.941785 1.323037 1.123226 1.247903 1.556729 1.302446 1.176091 1.184750 1.140940 1.137229 1.180718 1.037528 1.241865 1.315758 1.179176 1.148162 1.263935 1.501085 1.295084 1.130926 1.371913 1.208816 1.098738 1.137493 1.362002 1.238647 1.419866 1.423699 1.189426 1.098131 1.333294 1.612506 1.302266 1.262273 1.435472 1.198308 1.617958 1.455253 1.176363 1.294311 1.353062 1.385269 1.528491 1.429085 1.300952 1.454453 1.266464 1.585132 1.755211 1.417346 1.569329 1.575723 1.636023 1.445982 1.563550 1.476073 1.492165 1.646478 1.508377 1.707328 1.645515 1.318406 1.590296 1.657893 1.770245 1.743168 2.013943 1.648373 1.647399 1.968355 1.737333 1.627606 1.858416 2.217002 2.019738 1.901989 2.138026 1.858750 2.010141 2.251512 2.080033 2.048948 2.022904 2.157470 2.336612 2.260867 2.017243 2.355874 2.256091 2.036177 2.278702 2.252808 1.904163 2.215462 1.846837 2.206405 2.097986 2.072662 2.031229 2.414812 1.910516 2.031863 2.344860 2.922339 2.924084 2.086166 2.292467 2.066559 2.180669 2.410727 2.533377 2.009112 2.149880 2.352549 2.610626 2.477764 2.675651 2.820138 2.895756 2.751514 2.621490 2.891627 2.993170 2.942898 2.917129 2.890996 2.779777 2.928076 3.060283 2.963490 2.935185 3.033122 2.989612 2.850238 2.864268 2.880763 2.670661 2.649225 2.643152 2.701401 2.686176 2.641694 2.740467 2.688587 2.686362 2.674244 2.656759 2.667311 2.703028 2.666474 2.754635 2.768436 2.906469 2.955545 2.838667 2.892831 2.920279 2.838067 2.727991 2.710459 2.669254 2.976120 2.941023 2.739614 2.790414 2.832846 2.769020 3.037320 2.934417 3.205772 3.764896 5.059158 5.332836 5.434028 57.409412 57.409267 57.392433 57.403241 57.410317 57.408777 57.412494 57.403548 57.398625 57.408988 57.396785 57.392862 57.389251 57.374897 57.382889 57.387177 57.395466 57.397120 57.386922 80.072784 105.849686 105.842688 105.839164 1.015302232630D+03 PT9533.400S Sun May 7 08:51:02 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13213 0.85959 0.92714 0.89565 0.99179 1.34734 1.15706 0.14943 0.44078 0.36835 1.13232 0.85932 0.94903 0.87373 1.07915 1.16799 1.20395 0.23501 0.35429 0.37984 1.13252 0.85914 0.97744 0.85450 1.20650 1.11396 1.06291 0.41251 0.34986 0.23453 1.15937 0.83086 0.83151 0.75529 0.90522 1.19081 0.93087 0.04683 0.33789 0.05173 1.17426 0.81416 0.73172 0.61905 0.92973 0.88390 0.84800 0.12148 0.15610 0.07366 1.17429 0.81418 0.73319 0.60845 0.83032 0.93672 0.88602 0.03913 0.21982 0.13568 1.17424 0.81420 0.72335 0.61390 0.86215 0.92630 0.89374 0.05560 0.20521 0.15317 1.17424 0.81421 0.72453 0.60990 0.88719 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13231 0.85942 0.93742 0.92130 0.95743 1.35439 1.12031 0.17540 0.45274 0.38041 1.13243 0.85926 0.95306 0.89665 1.02924 1.15470 1.22458 0.20877 0.36977 0.44094 1.13254 0.85914 0.97531 0.86876 1.24809 1.09743 1.02872 0.42415 0.27584 0.32699 1.15938 0.83091 0.82795 0.75760 0.91289 1.05910 1.04162 0.07716 0.20065 0.20901 1.17435 0.81419 0.73184 0.62977 0.91068 0.83008 0.88423 0.12102 0.12073 0.13753 1.17436 0.81421 0.73278 0.62496 0.84493 0.90875 0.86850 0.08442 0.17721 0.13738 1.17429 0.81423 0.72370 0.62494 0.86453 0.91134 0.88336 0.06914 0.17550 0.15416 1.17429 0.81423 0.72415 0.62144 0.88487 0.88493 0.88908 0.10673 0.15289 0.13395 1.17431 0.81428 0.72416 0.61340 0.88231 0.87992 0.89061 0.15398 0.11856 0.14732 1.17432 0.81415 0.73430 0.63104 0.81332 0.94765 0.87637 0.02868 0.22915 0.12446 1.17446 0.81401 0.74867 0.62996 0.74849 0.95938 0.86146 0.03272 0.17025 0.13326 1.17443 0.81371 0.76366 0.39325 0.78804 0.94457 0.79488 0.07761 0.06641 0.17143 1.17439 0.81386 0.75228 0.42938 0.88746 0.90404 0.79670 -0.16361 -0.19831 0.14974 1.17430 0.81410 0.71961 0.61921 0.91189 0.84616 0.86804 0.16908 0.05222 0.05782 1.17428 0.81380 0.74634 0.48152 0.90024 0.88517 0.84185 -0.05729 -0.03941 0.19291 1.17438 0.81397 0.75270 0.54821 0.89783 0.93419 0.78280 0.10440 0.18270 0.21299 1.17442 0.81385 0.75655 0.42667 0.87422 0.91575 0.77680 -0.15032 -0.09057 0.14061 1.17428 0.81431 0.72603 0.69570 0.91859 0.89794 0.88065 0.23162 0.20178 0.15960 1.17427 0.81430 0.72565 0.69962 0.89265 0.90715 0.89841 0.17524 0.21940 0.19712 1.17437 0.81401 0.74926 0.56338 0.90596 0.91263 0.80149 0.20621 0.10631 0.24811 1.17417 0.81429 0.72194 0.73629 0.91897 0.88399 0.93432 0.23017 0.16929 0.23481 1.17462 0.81372 0.79755 0.33178 0.79940 0.87965 0.75921 0.07238 0.09818 0.15394 1.17437 0.81433 0.75149 0.67228 0.85575 0.80651 0.96696 0.15485 0.11180 0.19640 0.50960 0.32454 0.51857 0.27186 0.51772 0.26943 0.51057 0.32203 0.51382 0.29605 0.51207 0.28158 0.51201 0.28410 0.51377 0.29390 0.51293 0.29827 0.51553 0.26969 0.51133 0.28521 0.51444 0.27102 0.51492 0.25402 0.51622 0.27360 0.51646 0.23746 0.51654 0.25030 0.51145 0.27680 0.51097 0.27388 0.51135 0.26543 0.51191 0.28262 0.51105 0.27628 0.51037 0.25641 0.51660 0.24995 0.50805 0.26453 0.51258 0.26599 0.50462 0.22861 0.50948 0.24446 0.51423 0.25595 0.51001 0.24705 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.291136 -0.269413 -0.236978 -0.076293 -0.354423 -0.367494 -0.395179 -0.386575 -0.398842 -0.373437 -0.272657 0.011998 0.454081 -0.232437 0.060597 -0.404163 0.361993 -0.700484 -0.703806 -0.481740 -0.818244 0.119579 -0.504739 0.165862 0.209579 0.212848 0.167401 0.190128 0.206348 0.203888 0.192330 0.188797 0.214785 0.203457 0.214537 0.231064 0.210182 0.246080 0.233162 0.211751 0.215153 0.223217 0.205473 0.212665 0.233219 0.233446 0.227419 0.221424 0.266764 0.246064 0.229815 0.242935 0.00000 -7.86568019e-01 -3.84951637e-01 6.46733685e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9993 -0.9784 1.6438 2.7671 -126.6224 -135.7740 -143.5098 -8.8367 7.3937 6.6575 8.6797 -0.4719 -8.2078 -8.8367 7.3937 6.6575 25.1309 -13.1976 -34.0513 -15.6441 -5.5948 12.2270 -6.3567 -6.2782 5.8643 9.3398 -8623.4820 -3622.0132 -758.6561 -252.9498 162.9802 -410.9241 6.0055 24.2553 -84.3648 -2077.3203 -1618.4010 -747.6732 4.9187 72.6614 -97.3060 0 -1020.4816649 8.671E-9 1.529E-5 6.4531461,-0.3508831,-6.102263,-6.5698757,5.4970189,4.9496657 C01 [X(C19H29N1O3)] -0.786568 -0.3849516 0.6467337 @ 0.000013624 -0.000007929 -0.000036559 0.000059666 0.000035609 -0.000010068 0.000000569 0.000023787 0.000001901 0.000006127 -0.000003233 0.000018546 -0.000003669 -0.000015190 0.000008357 -0.000016039 -0.000002371 -0.000029234 0.000010614 0.000011899 -0.000004248 -0.000003780 0.000003386 -0.000008878 -0.000014437 -0.000014032 -0.000001618 0.000013612 0.000018426 -0.000024208 -0.000045106 -0.000009564 0.000033732 0.000045056 0.000014669 0.000032888 -0.000013598 0.000011667 -0.000009190 -0.000008394 -0.000015930 0.000009057 0.000004109 0.000017006 -0.000001572 0.000028117 0.000041449 0.000002521 -0.000041487 0.000016125 0.000004816 -0.000003934 0.000008833 -0.000004074 0.000012163 -0.000005096 -0.000009622 -0.000016724 -0.000036746 -0.000002251 0.000006513 -0.000011308 0.000014295 -0.000025213 -0.000046189 0.000038129 -0.000034512 -0.000014128 0.000012036 -0.000000780 0.000001594 -0.000004741 -0.000010464 -0.000009593 -0.000007391 0.000001153 0.000004626 0.000002111 0.000006412 -0.000007942 0.000003613 0.000000905 -0.000017697 -0.000003216 -0.000006468 -0.000009129 -0.000002732 -0.000000619 0.000002863 0.000002637 0.000012221 0.000000067 0.000007916 0.000000818 -0.000009829 -0.000000998 0.000005140 -0.000004357 -0.000012034 -0.000006987 -0.000013151 0.000005319 0.000015362 0.000002851 0.000007131 0.000017727 -0.000022555 -0.000021714 -0.000003646 -0.000003570 -0.000000234 0.000009850 0.000007859 0.000002205 -0.000003509 0.000002849 0.000008486 -0.000001845 0.000001025 -0.000004289 0.000006349 0.000005055 0.000001444 0.000008393 -0.000004092 -0.000008934 -0.000008662 0.000005887 -0.000002028 0.000009736 0.000009837 -0.000000068 -0.000000591 0.000001387 0.000009524 -0.000002314 0.000003232 -0.000001714 -0.000002677 0.000004683 -0.000012341 -0.000016342 0.000002043 -0.000001518 -0.000006172 0.000009929 0.000004718 -0.000000958 0.000013546 0.000008167 0.000007590 0.000005341 -0.000010319 -0.000002898 -0.000003899 -0.000003758 290.2081999999998 AuxInfo=1/0/N:18,19,21,23,9,7,8,20,16,5,6,10,11,14,17,13,15,12,22,4,3,2,1/E:(1,2)(6,7)(10,11)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:52OOO1NCCCCCCCC3C3CC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s13;s12;s13;s15;s14;s14;s16s17;s17;s2s3s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s18;s19;s19;s19;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000040215 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:18,19,21,23,9,7,8,20,16,5,6,10,11,14,17,13,15,12,22,4,3,2,1/E:(1,2)(6,7)(10,11)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:52OOO1NCCCCCCCC3C3CC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s13;s12;s13;s15;s14;s14;s16s17;s17;s2s3s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s18;s19;s19;s19;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-541.inp" -scrdir="/scratch/" chk=000040215-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 000040215 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000073 0.064472 0.023999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.246554e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2004.2752245807 288 668 288 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C19H29NO3 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 0 290.2081999999998 AuxInfo=1/0/N:18,19,21,23,9,7,8,20,16,5,6,10,11,14,17,13,15,12,22,4,3,2,1/E:(1,2)(6,7)(10,11)/CRV:8.3,9.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:52OOO1NCCCCCCCC3C3CC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s10;s1;s12;s13;s12;s13;s15;s14;s14;s16s17;s17;s2s3s15;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s16;s18;s18;s18;s19;s19;s19;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3424630 0.1461640 0.1115814 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= 19306 NPrTT= 96711 LenC2= 16502 LenP2D= 50264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.73D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 280 280 280 280 280 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1020.00261075666 -1020.16067762183 -0.158066865164 -1020.24654817918 -0.085870557354 -1019.34636338494 0.900184794240 -1020.40097935813 -1.054615973189 -1020.45736714930 -0.056387791167 -1020.48073150751 -0.023364358213 -1020.48145431884 -0.000722811330 -1020.48160224289 -0.000147924048 -1020.48162296192 -0.000020719030 -1020.48159965281 0.000023309108 -1020.48160468778 -0.000005034976 -1020.48160143145 0.000003256333 -1020.48160538589 -0.000003954443 -1020.48160556061 -0.000000174719 -1020.48160556418 -0.000000003570 -1020.48160556430 -0.000000000120 -1020.48160556437 -0.000000000066 -1020.48160556 18 1.015302518801e+03 -6.385909943630e+03 2.345850594684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271426 IEndB= 271426 NGot= 402653184 MDV= 402481631 LenX= 402481631 LenY= 402398246 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652372 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= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 3.60D+02 7.39D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.21D+02 2.63D+00. 156 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 2.98D-01 3.81D-02. 156 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 9.27D-05 5.78D-04. 76 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 7.38D-09 6.72D-06. 3 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 5.42D-13 1.21D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 5.59D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 706 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.080 1.064 248.032 -12.394 0.597 162.774 411.715 7.030 424.215 -31.888 19.423 289.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9004S Sun May 7 09:28:44 2017 -18.80494 -18.76949 -18.75758 -13.98660 -10.02755 -9.96052 -9.94892 -9.93684 -9.92210 -9.92020 -9.91573 -9.91555 -9.91507 -9.91078 -9.90614 -9.90579 -9.90236 -9.89039 -9.88979 -9.88882 -9.88588 -9.88340 -9.88104 -1.00474 -0.94561 -0.92559 -0.83910 -0.78463 -0.73378 -0.72184 -0.69526 -0.68542 -0.67725 -0.66373 -0.64494 -0.61753 -0.61192 -0.58277 -0.56643 -0.55885 -0.54095 -0.53033 -0.51820 -0.49168 -0.48875 -0.46030 -0.45112 -0.44719 -0.42836 -0.42027 -0.41729 -0.40748 -0.40531 -0.39813 -0.39503 -0.38625 -0.38270 -0.38118 -0.37412 -0.37162 -0.36522 -0.36223 -0.35263 -0.34897 -0.34744 -0.34198 -0.33679 -0.33393 -0.32961 -0.32076 -0.31562 -0.30878 -0.30096 -0.30023 -0.29351 -0.28842 -0.28644 -0.28060 -0.27668 -0.27056 -0.26639 -0.25465 -0.23212 -0.21924 -0.21339 -0.20520 -0.16281 -0.06864 -0.03164 -0.01609 0.04320 0.04827 0.06995 0.08222 0.09037 0.09200 0.09391 0.10221 0.10303 0.10765 0.11279 0.11711 0.11890 0.12295 0.12535 0.13207 0.13551 0.13967 0.14509 0.14730 0.15085 0.15385 0.15769 0.16153 0.16666 0.16949 0.17257 0.17615 0.17723 0.18128 0.18370 0.18756 0.19069 0.19477 0.20296 0.20312 0.20501 0.20612 0.20887 0.21390 0.21835 0.22166 0.22416 0.23170 0.23278 0.24011 0.24112 0.24912 0.25166 0.25652 0.26108 0.26614 0.27665 0.27913 0.28296 0.28854 0.29272 0.29762 0.30304 0.30614 0.31044 0.32332 0.32710 0.33536 0.34262 0.34550 0.34602 0.34999 0.35325 0.35996 0.36474 0.36723 0.37550 0.38109 0.38568 0.38983 0.40038 0.40621 0.40906 0.41610 0.42049 0.42697 0.43032 0.44370 0.44579 0.45132 0.45921 0.46725 0.47305 0.47801 0.47951 0.48453 0.48767 0.49773 0.50138 0.50614 0.51367 0.54597 0.55423 0.56442 0.56836 0.57613 0.60021 0.60937 0.62674 0.63661 0.66508 0.68128 0.68956 0.71179 0.74545 0.74776 0.75785 0.77009 0.80183 0.82679 0.83351 0.84376 0.84519 0.85558 0.88324 0.89128 0.90791 0.91665 0.92840 0.93456 0.94400 0.95194 0.96225 0.96497 0.96953 0.98442 1.00138 1.00918 1.01769 1.02008 1.03525 1.05332 1.05986 1.07470 1.07830 1.09843 1.10051 1.10830 1.11037 1.11202 1.12153 1.12838 1.13112 1.13652 1.13887 1.15479 1.16620 1.17765 1.18220 1.19342 1.20648 1.20890 1.21072 1.23045 1.23486 1.26114 1.26979 1.28191 1.30383 1.32636 1.37652 1.38814 1.44233 1.46162 1.47930 1.59397 1.67982 1.70337 1.82734 22.31054 22.48146 22.50489 22.53195 22.55012 22.56274 22.58559 22.59873 22.60552 22.61745 22.63440 22.64936 22.65656 22.67321 22.67627 22.69030 22.70555 22.72156 22.81707 31.54863 41.50207 41.54940 41.59363 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 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.291216 -0.269362 -0.236886 -0.076343 -0.354309 -0.367717 -0.395105 -0.386142 -0.398857 -0.373448 -0.272530 0.012287 0.454032 -0.232356 0.060559 -0.404284 0.361834 -0.700488 -0.703784 -0.481742 -0.818195 0.119442 -0.504750 0.165837 0.209572 0.212890 0.167416 0.190109 0.206296 0.203756 0.192259 0.188757 0.214738 0.203462 0.214545 0.231039 0.210147 0.246040 0.233200 0.211722 0.215145 0.223206 0.205459 0.212644 0.233201 0.233435 0.227445 0.221411 0.266778 0.246076 0.229811 0.242964 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 O O O N C C C C C C C C C C C C C C C C C C C -0.291216 -0.269362 -0.236886 -0.076343 0.021100 0.012589 0.001299 0.009873 0.004638 0.044560 0.168656 0.012287 0.454032 0.013685 0.060559 -0.171083 0.361834 -0.050415 -0.052481 -0.248308 -0.102561 0.119442 0.214101 0.00000 8.30480855e-01 2.55470809e-01 6.56105031e-01 2.69079613e+02 1.06447929e+00 2.48032244e+02 -1.23943351e+01 5.96530008e-01 1.62773767e+02 -18.8283 -6.8994 -3.2238 -0.0011 -0.0010 -0.0009 8.0765 18.9105 26.2140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.5497 18.6536 25.8122 33.5353 49.4341 57.3289 72.9397 88.2166 97.4265 113.4873 119.4394 128.5487 153.5542 162.6921 179.8487 192.8387 210.6276 214.3566 226.1578 233.0074 239.7774 261.1148 265.2907 279.9281 297.7420 318.1234 364.2726 375.2662 382.1275 397.7759 409.7185 438.5350 447.4744 450.8925 487.3241 515.4616 558.7158 587.6033 604.7867 650.3931 692.9269 715.3893 731.4014 762.1463 794.3203 797.7039 806.8654 819.1086 833.1364 850.4555 854.4676 891.5966 894.7482 906.2043 922.4654 941.8631 954.2086 957.3276 958.5462 973.7223 995.1688 1037.8814 1046.0633 1048.0741 1050.3049 1057.7276 1075.0939 1086.2871 1100.9329 1109.5467 1113.7610 1115.8925 1124.6399 1146.9976 1149.4400 1160.1737 1163.5628 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