Gaussian 09 GINC-KIMIK2065 CBGUSER 000296906 EM64L-G09RevD.01 22-Apr-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 286.2194999999998 0 1 AuxInfo=1/0/N:12,23,22,19,21,20,18,16,10,9,8,7,11,6,17,5,15,14,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,22.1/rA:44OO1NCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5s6;s5;s6s9;s1s4;s4;s1s2s3;s3;s14;s14;s15;s15;s16;s17s19;s17;s18;s21s22;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s12;s3;s16;s18;s20;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6619.inp" -scrdir="/scratch/" chk=000296906.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 000296906 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 16 16 14 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 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 11 13 13 13 14 37 5 7 11 12 8 9 24 7 8 10 25 26 27 28 29 10 30 31 32 33 34 35 36 15 16 17 18 19 38 20 21 22 39 20 41 40 23 42 23 43 44 1.4653 1.3848 1.2111 1.4005 1.4301 1.0275 1.5797 1.5708 1.5396 1.5291 1.5649 1.5321 1.0913 1.5618 1.5649 1.532 1.0918 1.0989 1.0981 1.096 1.0943 1.3457 1.0749 1.0693 1.1058 1.1047 1.095 1.0984 1.0955 1.4483 1.3812 1.4199 1.4302 1.4195 1.0955 1.4303 1.4329 1.3727 1.0908 1.3719 1.0908 1.0879 1.3715 1.0894 1.4245 1.0887 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 13 14 5 5 5 7 7 11 4 4 4 8 8 9 7 7 7 8 8 10 4 4 4 6 6 26 5 5 5 6 6 28 5 5 10 6 6 9 1 1 1 4 4 32 4 4 4 34 34 35 1 1 2 3 3 15 14 14 17 14 14 19 15 15 20 15 15 22 16 16 20 17 17 19 17 17 23 18 18 23 21 21 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 13 14 37 37 7 11 12 11 12 12 8 9 24 9 24 24 8 10 25 10 25 25 6 26 27 26 27 27 6 28 29 28 29 29 10 30 30 9 31 31 4 32 33 32 33 33 34 35 36 35 36 36 2 3 3 15 16 16 17 18 18 19 38 38 20 21 21 22 39 39 20 41 41 19 40 40 23 42 42 23 43 43 22 44 44 116.9404 124.9291 117.3849 117.6324 102.1084 112.6576 110.9063 109.8136 112.0538 109.1904 100.7199 106.9326 114.4762 99.6104 116.9466 116.0609 100.9753 106.2639 114.7023 99.8004 116.7747 116.1938 103.647 111.548 112.8598 110.8484 111.3366 106.6925 93.0384 113.349 114.5052 113.6014 114.3186 107.7122 107.7358 121.8325 130.4036 107.415 122.5279 130.0524 109.1421 109.7697 101.4051 113.1903 112.3938 110.2814 111.7653 110.6728 111.8987 107.168 107.5452 107.5609 124.4728 106.2638 129.2585 117.3873 121.7735 120.8383 117.9008 123.4179 118.6812 120.0105 121.2765 118.713 120.0932 119.2203 120.6865 120.9684 119.2565 119.7751 120.9082 118.1938 120.898 120.2488 118.7695 120.9817 120.6892 118.4265 120.8844 120.2688 120.8954 118.8358 120.172 121.0036 118.8244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 13 13 13 11 11 14 14 37 37 13 13 37 37 7 7 7 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 11 11 11 4 4 4 9 9 9 24 24 24 4 4 8 8 24 24 8 8 8 10 10 10 25 25 25 7 7 7 10 10 10 25 25 25 7 7 8 8 25 25 5 5 30 30 3 3 16 16 3 3 15 15 14 14 18 18 14 14 17 17 14 14 38 38 15 15 21 21 15 15 20 20 15 15 39 39 16 16 41 41 17 17 42 42 18 18 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 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 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 11 11 11 13 13 13 13 13 13 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 4 32 33 2 3 1 2 1 2 15 16 15 16 8 9 24 8 9 24 8 9 24 6 26 27 6 26 27 6 26 27 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 6 28 29 6 28 29 6 28 29 10 30 10 30 10 30 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 29 9 31 9 31 9 31 6 31 6 31 17 18 17 18 19 38 19 38 20 21 20 21 22 39 22 39 20 41 20 41 19 40 19 40 23 42 23 42 23 43 23 43 17 40 17 40 22 44 22 44 21 44 21 44 -102.3001 22.2898 138.9223 -6.5361 174.2093 176.8871 -2.3192 -0.3796 -179.5859 -178.2504 2.0886 -0.9899 179.3491 37.5268 -66.0794 163.8919 155.2514 51.6451 -78.3836 -82.0133 174.3804 44.3517 -0.9966 -120.3128 119.5801 -120.7372 119.9466 -0.1605 117.7334 -1.5828 -121.6899 70.8902 -51.6714 -177.4304 -176.0304 61.408 -64.351 -52.8015 -175.3631 58.8779 171.4385 -69.1973 50.7522 58.0464 177.4107 -62.6399 -63.8402 55.524 175.4735 -58.1906 -175.5526 60.3257 51.2417 -66.1202 169.7581 177.1101 59.7482 -64.3735 70.0717 -108.1882 -34.3321 147.408 -160.8046 20.9355 -35.8715 83.9233 -157.4738 67.8494 -172.3559 -53.753 -162.3347 -42.54 76.0629 57.531 174.6802 -61.1407 -51.3137 65.8356 -169.9853 -177.3927 -60.2434 63.9357 -70.3603 108.929 34.2151 -146.4957 160.6884 -20.0223 0.0851 -179.132 178.1436 -1.0735 -179.5313 0.4921 0.1331 -179.8436 179.5536 -0.479 -0.0958 179.8716 -0.0773 179.9517 179.9005 -0.0705 -179.9719 0.0621 0.0516 -179.9144 -0.0001 -179.9921 -179.9683 0.0397 -0.0146 -179.9887 179.956 -0.018 0.039 -179.9701 -179.9318 0.059 0.0005 -179.983 179.9663 -0.0172 0.0556 -179.9709 -179.9526 0.0209 0.0135 179.9962 -179.9771 0.0056 -0.0337 179.9832 179.9501 -0.0329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 13712 LenP2D= 43124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.85D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00234 0.00483 0.00714 0.00948 0.01271 0.01477 0.01605 0.01616 0.01671 0.01683 0.01714 0.01723 0.01728 0.01874 0.01937 0.01969 0.02009 0.02039 0.02060 0.02101 0.02103 0.02131 0.02177 0.02248 0.02278 0.02459 0.02947 0.03526 0.04132 0.04388 0.04572 0.04722 0.04869 0.05139 0.05408 0.05485 0.05584 0.05599 0.05653 0.06251 0.06654 0.06830 0.06936 0.07458 0.07702 0.08358 0.09384 0.11140 0.11619 0.11838 0.13080 0.13893 0.14415 0.15530 0.15929 0.15995 0.15999 0.16000 0.16000 0.16003 0.16005 0.16022 0.16032 0.16099 0.16435 0.17101 0.21341 0.21757 0.22011 0.22084 0.22599 0.22714 0.22958 0.23223 0.23643 0.24532 0.24932 0.25049 0.25300 0.25829 0.26662 0.27280 0.28602 0.29102 0.29503 0.32784 0.33142 0.33248 0.33813 0.33860 0.33943 0.33992 0.34146 0.34224 0.34273 0.34460 0.34636 0.34700 0.34715 0.34757 0.34884 0.34925 0.34980 0.35095 0.35382 0.36543 0.37294 0.37622 0.38400 0.39084 0.39719 0.39912 0.41393 0.42440 0.43032 0.43482 0.44989 0.47599 0.48570 0.49136 0.49726 0.50080 0.50525 0.55880 0.90291 RFO step: Lambda=-5.19280745D-08. 1 2 3 0.00232131 0.00000310 0.00000000 0.00000133 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.82204 2.66064 2.37408 2.62138 2.68291 1.92797 3.02160 2.99187 2.91613 2.92896 2.95460 2.90249 2.08056 2.98678 2.94901 2.89980 2.08058 2.08948 2.08971 2.08392 2.08675 2.57975 2.06369 2.06668 2.08557 2.08769 2.09198 2.08662 2.08564 2.74330 2.65354 2.74123 2.71359 2.69340 2.06246 2.70826 2.71113 2.64108 2.07281 2.63518 2.06983 2.07066 2.63645 2.07217 2.70038 2.06985 2.06965 2.05027 2.23739 1.98406 2.06170 1.76863 1.97860 1.94237 1.91019 1.95535 1.90616 1.75499 1.87916 1.97822 1.74370 2.04712 2.02731 1.75345 1.85797 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2.57973 2.06365 2.06657 2.08555 2.08771 2.09192 2.08659 2.08560 2.74329 2.65351 2.74121 2.71355 2.69333 2.06248 2.70823 2.71110 2.64105 2.07280 2.63513 2.06981 2.07064 2.63641 2.07214 2.70032 2.06983 2.06963 2.05017 2.23729 1.98418 2.06168 1.76863 1.97856 1.94240 1.91007 1.95543 1.90621 1.75501 1.87906 1.97824 1.74373 2.04701 2.02744 1.75336 1.85796 1.99029 1.74591 2.04823 2.03125 1.81328 1.92753 1.96655 1.93336 1.94377 1.87995 1.63386 1.96071 1.99557 1.96512 1.98361 1.91306 1.87227 2.17193 2.23129 1.87279 2.18067 2.22481 1.94178 1.89563 1.82236 1.94911 1.92784 1.92289 1.93268 1.93130 1.94838 1.88050 1.87804 1.89058 2.18311 1.86876 2.23130 2.05473 2.12736 2.10109 2.06389 2.15852 2.06078 2.09826 2.08288 2.10205 2.09347 2.07999 2.10972 2.11905 2.11557 2.04856 2.11445 2.07008 2.09866 2.09519 2.07776 2.11023 2.11737 2.06516 2.10066 2.10039 2.09216 2.09064 2.08878 2.10296 2.09144 -1.94329 0.20889 2.26023 -0.00247 -3.13807 3.13978 0.00440 0.00726 -3.12813 -3.11634 0.02870 0.01584 -3.12230 0.66061 -1.15566 2.86036 2.70527 0.88900 -1.37816 -1.42095 3.04597 0.77880 -0.02376 -2.09760 2.08239 -2.11774 2.09161 -0.01158 2.04845 -0.02538 -2.12857 1.23619 -0.88510 -3.03150 -3.08694 1.07495 -1.07145 -0.94046 -3.06175 1.07503 3.05857 -1.14061 0.96646 1.09221 -3.10697 -0.99990 -1.02700 1.05701 -3.11911 -1.03231 -3.06109 1.02750 0.89163 -1.13716 2.95143 3.09813 1.06935 -1.12525 1.23232 -1.78520 -0.59194 2.67372 -2.81161 0.45404 -0.62128 1.44855 -2.74271 1.19111 -3.02225 -0.93032 -2.82805 -0.75822 1.33371 1.01019 3.03525 -1.05951 -0.89179 1.13327 -2.96149 -3.10559 -1.08053 1.10790 -1.22624 1.81562 0.59156 -2.64977 2.81670 -0.42462 0.00116 -3.03741 3.01316 -0.02542 -3.13266 0.01099 0.00554 -3.13400 3.13390 -0.01008 -0.00415 3.13506 -0.00268 3.14040 3.13697 -0.00314 -3.14126 0.00485 0.00239 -3.13468 -0.00026 -3.14132 -3.13943 0.00269 -0.00158 3.14147 3.13850 -0.00163 0.00159 -3.14123 -3.13850 0.00187 -0.00001 -3.14034 3.13723 -0.00310 0.00313 -3.13995 -3.13900 0.00111 0.00082 3.14102 -3.13952 0.00068 -0.00164 3.14134 3.13870 -0.00151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.009382 0.002320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.026960e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 11 13 13 13 14 37 5 7 11 12 8 9 24 7 8 10 25 26 27 28 29 10 30 31 32 33 34 35 36 15 16 17 18 19 38 20 21 22 39 20 41 40 23 42 23 43 44 1.4934 1.408 1.2563 1.3872 1.4197 1.0202 1.599 1.5832 1.5432 1.5499 1.5635 1.5359 1.101 1.5805 1.5606 1.5345 1.101 1.1057 1.1058 1.1028 1.1043 1.3651 1.0921 1.0936 1.1036 1.1048 1.107 1.1042 1.1037 1.4517 1.4042 1.4506 1.436 1.4253 1.0914 1.4331 1.4347 1.3976 1.0969 1.3945 1.0953 1.0957 1.3951 1.0965 1.429 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 13 14 5 5 5 7 7 11 4 4 4 8 8 9 7 7 7 8 8 10 4 4 4 6 6 26 5 5 5 6 6 28 5 5 10 6 6 9 1 1 1 4 4 32 4 4 4 34 34 35 1 1 2 3 3 15 14 14 17 14 14 19 15 15 20 15 15 22 16 16 20 17 17 19 17 17 23 18 18 23 21 21 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 13 14 37 37 7 11 12 11 12 12 8 9 24 9 24 24 8 10 25 10 25 25 6 26 27 26 27 27 6 28 29 28 29 29 10 30 30 9 31 31 4 32 33 32 33 33 34 35 36 35 36 36 2 3 3 15 16 16 17 18 18 19 38 38 20 21 21 22 39 39 20 41 41 19 40 40 23 42 42 23 43 43 22 44 44 117.4718 128.1931 113.6785 118.1265 101.3352 113.3655 111.2898 109.4461 112.0332 109.2152 100.5537 107.6678 113.3437 99.9069 117.2911 116.1562 100.4653 106.4538 114.0335 100.0323 117.3584 116.3771 103.8925 110.4394 112.6762 110.7779 111.3654 107.7127 93.6109 112.3404 114.3378 112.59 113.6582 109.6096 107.2721 124.43 127.859 107.3016 124.938 127.4794 111.2695 108.6161 104.3989 111.6727 110.4538 110.1757 110.7353 110.6609 111.6335 107.7383 107.6017 108.3243 125.0886 107.0646 127.8458 117.7225 121.8954 120.3818 118.2532 123.6726 118.0741 120.2227 119.3441 120.4331 119.949 119.1761 120.8749 121.4118 121.2127 117.3751 121.1491 118.6042 120.2467 120.0435 119.0458 120.9106 121.3155 118.3233 120.3611 120.3445 119.8749 119.7806 119.6778 120.4945 119.8276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 13 13 13 11 11 14 14 37 37 13 13 37 37 7 7 7 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 11 11 11 4 4 4 9 9 9 24 24 24 4 4 8 8 24 24 8 8 8 10 10 10 25 25 25 7 7 7 10 10 10 25 25 25 7 7 8 8 25 25 5 5 30 30 3 3 16 16 3 3 15 15 14 14 18 18 14 14 17 17 14 14 38 38 15 15 21 21 15 15 20 20 15 15 39 39 16 16 41 41 17 17 42 42 18 18 43 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 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 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 11 11 11 13 13 13 13 13 13 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 4 32 33 2 3 1 2 1 2 15 16 15 16 8 9 24 8 9 24 8 9 24 6 26 27 6 26 27 6 26 27 1 32 33 1 32 33 1 32 33 34 35 36 34 35 36 34 35 36 6 28 29 6 28 29 6 28 29 10 30 10 30 10 30 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 29 9 31 9 31 9 31 6 31 6 31 17 18 17 18 19 38 19 38 20 21 20 21 22 39 22 39 20 41 20 41 19 40 19 40 23 42 23 42 23 43 23 43 17 40 17 40 22 44 22 44 21 44 21 -111.1686 12.1506 129.6815 -0.1584 -179.8164 179.9028 0.2572 0.4235 -179.2221 -178.6127 1.5831 0.8466 -178.9576 37.8619 -66.2026 163.9046 155.022 50.9574 -78.9353 -81.3962 174.5392 44.6465 -1.3764 -120.2033 119.2926 -121.3584 119.8146 -0.6895 117.3489 -1.4781 -121.9822 70.9054 -50.6493 -173.6279 -176.7863 61.659 -61.3196 -53.8051 -175.3598 61.6616 175.3435 -65.2555 55.4765 62.6831 -177.9159 -57.1839 -58.7425 60.6586 -178.6094 -59.1492 -175.385 58.8746 51.0895 -65.1463 169.1133 177.5062 61.2704 -64.47 70.6088 -102.2973 -33.9139 153.18 -161.0944 25.9995 -35.5845 83.0101 -157.1319 68.2588 -173.1467 -53.2887 -162.0299 -43.4354 76.4226 57.8735 173.8989 -60.7121 -51.1032 64.9223 -169.6888 -177.9396 -61.9142 63.4748 -70.2551 104.0338 33.9022 -151.8089 161.3945 -24.3167 0.0603 -174.0393 172.6475 -1.4521 -179.5007 0.6142 0.3065 -179.5785 179.567 -0.5678 -0.2321 179.6332 -0.146 179.9371 179.7456 -0.1713 -179.985 0.2631 0.1298 -179.6222 -0.0117 -179.9847 -179.8755 0.1515 -0.09 179.9921 179.8254 -0.0924 0.0876 -179.9814 -179.8285 0.1025 -0.0001 -179.9306 179.761 -0.1695 0.1734 -179.9103 -179.8541 0.0622 0.0439 179.9678 -179.8857 0.0382 -0.0891 179.9865 179.8415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:12,23,22,19,21,20,18,16,10,9,8,7,11,6,17,5,15,14,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,22.1/rA:44OO1NCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5s6;s5;s6s9;s1s4;s4;s1s2s3;s3;s14;s14;s15;s15;s16;s17s19;s17;s18;s21s22;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s12;s3;s16;s18;s20;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298392 0.000000 2.228291 2.361089 0.000000 2.448833 3.638144 4.365023 0.000000 3.103156 3.407180 4.368149 1.579713 0.000000 4.714659 5.031279 6.410086 2.462575 2.270969 0.000000 3.833645 4.752027 5.849748 1.570801 2.450289 1.561798 0.000000 4.537089 4.918554 5.895062 2.421580 1.564897 1.564863 2.412181 0.000000 3.606426 3.016177 4.737516 2.500552 1.532135 2.322084 2.868749 2.365777 0.000000 4.524998 4.149519 5.957247 2.894247 2.326924 1.532008 2.475169 2.368964 1.345719 0.000000 1.465272 2.754445 3.600858 1.539575 2.596069 3.564510 2.545029 3.797524 2.905466 3.461320 0.000000 2.819288 4.597057 4.555091 1.529077 2.560755 3.554018 2.570835 3.103764 3.868960 4.310545 2.501203 0.000000 1.384754 1.211050 1.400518 3.339363 3.395682 5.237695 4.698417 4.956756 3.536035 4.682861 2.429637 3.930647 0.000000 3.612767 2.995260 1.430144 5.643253 5.387017 7.486260 7.101669 6.896978 5.568867 6.857680 4.904838 5.896593 2.510056 0.000000 4.656134 4.421962 2.459390 6.728080 6.526458 8.697974 8.249772 7.981949 6.888221 8.187861 6.058289 6.715827 3.784709 1.448330 0.000000 4.296663 2.866237 2.456277 6.103527 5.621934 7.602734 7.429381 7.105007 5.450997 6.725724 5.348150 6.643658 2.959736 1.381204 2.460955 0.000000 5.974850 5.381150 3.748366 7.997071 7.644624 9.824153 9.495552 9.077622 7.872574 9.194591 7.330006 8.060023 4.963129 2.457299 1.419879 2.821623 0.000000 4.776980 5.196276 2.894880 6.831360 6.844645 9.003148 8.386079 8.232703 7.467091 8.719711 6.238671 6.508268 4.289760 2.534692 1.430181 3.785503 2.451667 0.000000 5.705480 4.218212 3.750690 7.488211 6.901136 8.883722 8.803254 8.329249 6.670932 7.940013 6.764754 8.002855 4.378449 2.425684 2.833654 1.419499 2.429975 4.263076 0.000000 6.404170 5.283926 4.244935 8.315610 7.793959 9.890916 9.726438 9.218463 7.761685 9.067420 7.620079 8.618780 5.190827 2.815086 2.469469 2.428532 1.430275 3.766000 1.371912 0.000000 7.108621 6.751197 4.920129 9.142720 8.840244 11.056776 10.677032 10.232047 9.189579 10.515944 8.518628 9.033997 6.227253 3.771894 2.460794 4.254486 1.432864 2.805759 3.739125 2.488083 0.000000 6.100088 6.556363 4.267427 8.106252 8.117967 10.292189 9.665446 9.451899 8.797508 10.055947 7.561179 7.654926 5.662260 3.781777 2.439271 4.900009 2.818803 1.372681 5.080535 4.249078 2.423695 0.000000 7.161394 7.240333 5.123551 9.190234 9.044108 11.262663 10.751629 10.396338 9.589903 10.893478 8.617327 8.861789 6.512373 4.274039 2.826643 5.092035 2.437261 2.425855 4.866977 3.741798 1.371538 1.424517 0.000000 3.035465 3.292099 3.785648 2.261620 1.091296 3.318816 3.442735 2.277633 2.237741 3.292583 3.054018 2.764297 3.106816 4.694558 5.725670 5.012079 6.810979 6.032759 6.233780 7.019097 7.954518 7.260994 8.146891 0.000000 5.762892 6.080009 7.500541 3.450383 3.318677 1.091812 2.248662 2.276003 3.289886 2.239590 4.548991 4.380149 6.320992 8.574861 9.785821 8.662953 10.905351 10.076869 9.925082 10.951532 12.136216 11.355653 12.336069 4.325289 0.000000 4.479456 5.710672 6.541592 2.223251 3.215645 2.206422 1.098865 2.854246 3.887901 3.447444 3.294212 2.579190 5.506056 7.854286 8.903470 8.306214 10.199212 8.887117 9.690598 10.538572 11.308595 10.107366 11.269026 4.096564 2.518218 0.000000 4.004648 4.793509 6.103169 2.239043 3.221098 2.212000 1.098072 3.378344 3.223011 2.672865 2.556790 3.339385 4.853033 7.347932 8.555458 7.603954 9.790853 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2.824692 3.555496 2.822502 4.014932 2.532460 3.034062 1.103636 3.498863 2.515104 5.013266 6.295586 5.231923 7.501840 6.674896 6.624627 7.624697 8.769188 8.053924 9.015267 3.393971 4.517735 3.774102 2.568111 4.784999 4.650046 2.621972 3.536128 0.000000 2.066668 3.652516 4.219341 2.189359 3.580043 4.150986 2.801849 4.561267 3.935239 4.257282 1.104756 2.779492 3.202688 5.570103 6.596262 6.169753 7.951697 6.599465 7.584250 8.365096 9.051625 7.880257 9.030628 4.076104 5.000350 3.292688 2.558148 5.556807 4.803657 4.275989 4.866029 1.810950 0.000000 3.218577 5.348760 5.229774 2.200638 3.567771 4.180435 2.874295 4.016035 4.726117 5.017130 2.762419 1.107029 4.588997 6.633528 7.369124 7.507472 8.800524 6.998973 8.894054 9.465351 9.698925 8.100668 9.404930 3.853074 4.885222 2.604242 3.409692 5.077474 3.637465 5.410435 5.920445 3.804169 2.560543 0.000000 2.544370 4.558659 4.067504 2.197557 2.889528 4.419827 3.559549 3.719000 4.235769 4.963770 2.775826 1.104191 3.669383 5.374657 6.039639 6.292621 7.429080 5.711598 7.614163 8.108519 8.311069 6.820111 8.060864 2.657293 5.329306 3.673787 4.274254 4.590888 3.456568 4.737422 5.984401 3.774583 3.149364 1.785943 0.000000 3.932236 5.685868 5.704127 2.209460 2.824533 3.528131 2.842681 2.816056 4.260064 4.562915 3.498534 1.103675 5.062473 6.999471 7.757273 7.767093 9.115375 7.480316 9.103361 9.704026 10.028231 8.567948 9.798029 3.001195 4.185494 2.559586 3.810321 3.749186 2.138988 5.091056 5.594928 4.372869 3.790422 1.783971 1.789867 0.000000 2.248088 3.209979 1.020240 4.539809 4.849485 6.822021 6.047025 6.318528 5.402158 6.555704 3.741428 4.468581 2.025309 2.102908 2.604713 3.370366 4.046210 2.505377 4.554799 4.826424 4.997291 3.854035 4.933519 4.298872 7.902013 6.601559 6.286533 6.950485 6.544089 5.122179 7.325788 4.223167 4.154549 4.788459 3.619112 5.368434 0.000000 4.117248 2.197782 2.701178 5.867223 5.465711 7.209471 7.034458 6.954628 5.000830 6.185439 4.961890 6.670695 2.709916 2.159857 3.464465 1.091404 3.940714 4.700255 2.190547 3.441344 5.375364 5.923865 6.211466 5.082675 8.251198 7.988029 7.047512 7.197075 7.685196 4.067791 6.542033 4.543466 5.725639 7.257590 6.164746 7.483702 3.711902 0.000000 4.033042 4.980294 2.614413 6.190539 6.497367 8.532498 7.719887 7.882717 7.185973 8.364479 5.507469 5.791109 3.866647 2.822231 2.213064 4.215393 3.484240 1.096886 4.975608 4.701015 3.921721 2.136875 3.428809 5.806305 9.597917 8.143121 8.015327 8.480670 7.961153 6.905289 9.171155 6.071733 5.776879 6.005068 4.798521 6.578208 1.872586 4.926034 0.000000 7.568977 6.390664 5.368672 9.657038 9.237914 11.273190 11.042343 10.703281 9.094889 10.379950 8.817095 10.011433 6.336753 3.949236 3.483958 3.453429 2.186191 4.659537 2.171424 1.095748 2.715169 4.906735 4.106317 8.522182 12.345789 11.871823 11.174216 10.850199 11.252108 8.213972 10.817153 8.669055 9.448152 10.555639 9.177217 10.762689 5.904470 4.351987 5.642560 0.000000 6.488739 4.698591 4.639291 8.311106 7.770516 9.571256 9.506418 9.203623 7.284789 8.473060 7.448648 9.013709 5.096824 3.433272 3.951047 2.173922 3.446372 5.385970 1.095305 2.164025 4.655007 6.195673 5.892792 7.245922 10.592835 10.459188 9.537502 9.291467 9.932821 6.285252 8.749026 7.039510 8.180476 9.624726 8.385072 9.777291 5.506055 2.502590 6.054748 2.509099 0.000000 8.129256 7.632372 5.909053 10.337315 10.110407 12.275845 11.846916 11.561878 10.312095 11.635933 9.555573 10.329839 7.179605 4.668915 3.473861 4.904271 2.180243 3.922323 4.092004 2.703362 1.096543 3.441681 2.166878 9.285234 13.373220 12.515630 12.070332 11.817350 11.903353 9.596975 12.234164 9.676776 10.051994 10.761842 9.353069 11.051046 6.040960 5.977782 5.018254 2.460884 4.798123 0.000000 6.467827 7.322981 4.954253 8.532318 8.795089 10.876069 10.066207 10.106497 9.551394 10.758967 7.927726 7.940974 6.276120 4.705500 3.460714 5.926721 3.943695 2.162875 6.196181 5.376831 3.431236 1.095319 2.190090 8.006755 11.927980 10.399142 10.403224 10.647895 10.081274 9.248002 11.586612 8.517544 8.126714 8.090884 6.896325 8.607336 4.315082 6.852915 2.447671 5.983971 7.273892 4.344398 0.000000 8.191512 8.414915 6.233987 10.369780 10.385119 12.564480 11.927462 11.766871 10.916442 12.212333 9.684476 10.000281 7.619794 5.413975 3.963089 6.212581 3.460900 3.439581 5.889629 4.659711 2.167187 2.190510 1.095211 9.528332 13.650187 12.403335 12.229089 12.158271 11.886345 10.407750 12.952995 10.072504 10.015851 10.280324 8.948922 10.671475 5.944007 7.287404 4.319696 4.805609 6.815642 2.505168 2.517750 0.000000 0.6606848 0.1103473 0.1007895 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= 260 260 261 261 261 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 13542 LenP2D= 42463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.05D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 259 259 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -978.178504295250 -978.177796984655 0.000707310595 -978.470726266028 -0.292929281373 -978.481833594035 -0.011107328007 -978.614801557383 -0.132967963348 -978.617851501775 -0.003049944391 -978.618431121112 -0.000579619337 -978.618548280643 -0.000117159531 -978.618557749411 -0.000009468768 -978.618777145604 -0.000219396193 -978.618785403503 -0.000008257899 -978.618784395482 0.000001008020 -978.618785623319 -0.000001227837 -978.618785656444 -0.000000033124 -978.618785658369 -0.000000001925 -978.618785658440 -0.000000000072 -978.618785658434 0.000000000006 -978.618785658465 -0.000000000030 -978.618785658 18 9.745928247153e+02 -5.960843634604e+03 2.166397111675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. 6.52976895e-02 -7.19865872e-01 4.96657483e-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 8 8 7 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 -0.005465007 -0.007198509 0.007941959 0.010997397 0.049340022 -0.039337778 -0.006475389 0.006383998 -0.007353870 0.002621939 0.005315045 0.004592645 0.008037105 0.002269654 -0.003946226 -0.002817241 -0.003204668 -0.005805883 0.002564519 -0.000353150 0.000698690 -0.000979321 0.003518735 0.003353082 -0.010376864 -0.009904358 -0.005666478 0.013288849 -0.009486419 0.000961351 0.003940040 0.000048213 0.008418739 -0.003964200 -0.006432019 0.000748524 -0.026694190 -0.050900358 0.036546926 0.009813034 -0.014642969 0.016805565 0.013226901 0.000876244 0.004590104 0.005179098 0.015778396 -0.012362165 -0.014286367 0.003205418 -0.008792952 0.015675681 0.009828282 -0.002524227 0.010056702 0.009069424 -0.003906934 -0.013877556 -0.007730079 0.001225915 0.001847549 0.012093312 -0.010280924 -0.011900603 -0.010400939 0.004575405 -0.003916686 -0.013183339 0.010414675 -0.005517120 -0.003040725 -0.000918794 0.006073615 0.000588133 -0.000332116 0.000840305 -0.004545621 0.001954774 -0.000436386 0.004854866 0.001969535 -0.000427320 0.003287928 -0.004728133 0.001771135 -0.005529107 0.005053035 -0.006709662 0.009660410 -0.002242694 0.004085498 0.016879388 -0.003025878 0.001224904 -0.002250252 -0.000208984 0.007578256 0.000896479 -0.001127205 0.002534771 0.000634476 0.007266085 -0.003675330 -0.001044707 -0.000409616 0.003699948 -0.003347146 -0.002273074 0.005827028 0.007247153 -0.004201404 -0.002016698 -0.003566074 0.002398523 0.000581829 -0.003986434 0.003950457 -0.004649099 0.000824017 -0.002737587 -0.000655008 0.002090193 -0.002160522 -0.003757190 0.001037192 -0.002497523 0.000990034 -0.003146078 0.003307727 -0.003858899 -0.001834029 0.000067255 0.050900358 0.010350123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -978.630967867337 -978.631000822294 -0.000032954957 -978.631000599936 0.000000222358 -978.631000951788 -0.000000351852 -978.631000991046 -0.000000039257 -978.631000993574 -0.000000002528 -978.631000993686 -0.000000000112 -978.631000993735 -0.000000000048 -978.631000994 8 9.736570471520e+02 -5.900603288082e+03 2.136818685917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800702 -18.754683 -14.049106 -10.053369 -9.960342 -9.947011 -9.926805 -9.921308 -9.918324 -9.917745 -9.913948 -9.911547 -9.910796 -9.906980 -9.904475 -9.902748 -9.901466 -9.900120 -9.895662 -9.889925 -9.889460 -9.886319 -9.881913 -1.010168 -0.930893 -0.876943 -0.801690 -0.794724 -0.748297 -0.717399 -0.702900 -0.676663 -0.664182 -0.651023 -0.637367 -0.619405 -0.598528 -0.577545 -0.569602 -0.557335 -0.520233 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13235 0.85936 0.94287 0.90244 1.01503 1.21265 1.19812 0.23550 0.43227 0.39278 1.13250 0.85919 0.97134 0.85966 1.26019 1.04220 1.08567 0.41311 0.29203 0.35736 1.15906 0.83120 0.81900 0.73739 0.97486 1.06534 1.10055 0.13691 0.29674 0.34614 1.17444 0.81398 0.72852 0.48757 0.84795 0.85398 0.84479 -0.05997 -0.05223 -0.02552 1.17439 0.81405 0.72469 0.62982 0.88746 0.87183 0.84121 0.16906 0.10540 0.06010 1.17439 0.81413 0.72822 0.59440 0.91604 0.84774 0.83642 0.22589 0.02107 0.02907 1.17435 0.81415 0.72116 0.68331 0.84888 0.91923 0.86971 0.11791 0.24400 0.14968 1.17437 0.81409 0.72826 0.65021 0.82819 0.88810 0.91926 0.08842 0.15742 0.29893 1.17447 0.81402 0.75528 0.53803 0.93365 0.87293 0.76759 0.05733 0.07324 0.23016 1.17447 0.81411 0.75229 0.53400 0.90140 0.90290 0.77037 0.03379 0.15837 0.21576 1.17446 0.81398 0.74488 0.69162 0.67585 0.93272 0.96427 0.04754 0.16068 0.20725 1.17425 0.81425 0.72463 0.71256 0.92961 0.87235 0.90530 0.25879 0.16200 0.21805 1.17450 0.81430 0.79992 0.14101 0.83751 0.82916 0.80353 0.11257 0.11316 0.11265 1.17436 0.81396 0.76208 0.31995 0.82553 0.89836 0.85051 -0.07695 0.01682 0.07749 1.17430 0.81380 0.74676 0.49757 0.89799 0.86455 0.85404 -0.09910 0.04080 0.05104 1.17432 0.81408 0.74865 0.56458 0.94305 0.86269 0.82841 0.12736 0.16765 0.15405 1.17436 0.81383 0.75640 0.44500 0.90031 0.86462 0.83948 -0.26286 0.02664 0.00861 1.17435 0.81403 0.74945 0.53382 0.92034 0.85800 0.84120 0.15639 0.12162 0.16887 1.17440 0.81410 0.75348 0.54151 0.90381 0.86684 0.83690 -0.02802 0.17552 0.19424 1.17435 0.81404 0.75024 0.55358 0.92812 0.85482 0.83871 0.20968 0.16049 0.18673 1.17439 0.81400 0.75362 0.55528 0.91418 0.85618 0.84051 0.14352 0.16218 0.21085 1.17441 0.81412 0.75335 0.53857 0.89942 0.86523 0.84051 0.00714 0.18652 0.19430 1.17441 0.81415 0.75430 0.52845 0.91501 0.86144 0.83142 0.11296 0.13126 0.11988 0.51836 0.23065 0.51858 0.24553 0.51507 0.25436 0.51545 0.26390 0.51401 0.23453 0.51769 0.26849 0.51057 0.21151 0.51397 0.24627 0.50766 0.22502 0.51556 0.25872 0.51072 0.27900 0.51021 0.25541 0.51304 0.26700 0.49209 0.17568 0.50672 0.19405 0.52102 0.28607 0.51565 0.24584 0.51587 0.25646 0.51580 0.24472 0.51609 0.25497 0.51582 0.25372 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 O O N 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 -0.323387 -0.273250 -0.467192 0.386494 -0.278006 -0.187362 -0.542389 -0.547247 -0.216709 -0.257466 -0.413236 -0.771786 0.261691 0.337899 0.158234 -0.384843 0.433597 -0.338081 -0.232774 -0.470767 -0.424715 -0.273574 -0.243277 0.250989 0.235887 0.230566 0.220650 0.251460 0.213820 0.277913 0.239769 0.267316 0.225719 0.210272 0.234384 0.219960 0.332228 0.299232 0.192911 0.238512 0.227674 0.239487 0.228937 0.230461 0.00000 5.34772188e-02 -7.62492180e-01 5.90755990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1359 -1.9381 1.5016 2.4554 -116.2613 -134.3482 -134.2564 2.4710 6.5594 -5.5273 12.0273 -6.0596 -5.9677 2.4710 6.5594 -5.5273 -88.5687 1.0504 -4.7646 -23.3317 -17.4912 -6.4954 -22.9130 6.0488 -1.1265 29.4972 -11130.8336 -1329.5526 -1116.1675 -87.2300 116.8879 -237.2902 239.1408 -55.8974 277.5516 -2132.7004 -2211.0232 -364.5901 -14.4402 -66.7312 -104.5279 0 -978.631001 9.317E-9 1.682E-5 8.9420234,-4.5051675,-4.4368559,1.8371289,4.876761,-4.1094213 C01 [X(C20H21N1O2)] 0.0534772 -0.7624922 0.590756 @ 0.000032551 0.000026627 -0.000009897 -0.000010924 -0.000028167 0.000022521 0.000083706 0.000023835 -0.000011014 -0.000055289 -0.000017815 -0.000024711 -0.000007640 0.000020834 0.000013602 0.000015719 0.000029050 -0.000007177 0.000026065 0.000025439 0.000025038 -0.000003656 -0.000018523 -0.000007351 -0.000010262 -0.000029378 0.000011458 0.000022618 0.000021386 0.000011882 -0.000002943 -0.000010855 -0.000004200 0.000012410 -0.000004228 0.000025389 -0.000042871 0.000001263 -0.000007435 -0.000041816 0.000014061 -0.000011586 0.000000062 -0.000008732 0.000011606 -0.000015505 -0.000002832 -0.000013270 -0.000019687 0.000004698 -0.000012130 -0.000014833 0.000000209 -0.000008428 0.000010522 -0.000012699 0.000014613 0.000024470 -0.000003432 0.000009437 0.000010603 -0.000004505 0.000005859 -0.000018930 0.000000205 -0.000007602 0.000023928 0.000003569 0.000003428 0.000018275 -0.000003565 -0.000000087 -0.000014419 -0.000017170 0.000001303 -0.000006482 0.000002278 -0.000002022 -0.000004517 -0.000012581 -0.000009515 -0.000001060 -0.000004584 0.000012088 0.000000503 0.000016553 -0.000004744 0.000029357 0.000007607 0.000005026 -0.000035239 -0.000030150 0.000000653 -0.000003503 -0.000003104 0.000001631 -0.000000340 0.000008377 -0.000000357 -0.000001077 0.000000353 -0.000021845 0.000007995 0.000004190 -0.000001598 -0.000015305 0.000008803 -0.000000032 -0.000014246 -0.000012867 -0.000005579 0.000017302 -0.000003109 0.000007803 -0.000008173 0.000001375 -0.000001077 0.000009315 0.000003652 -0.000002089 -0.000008875 -0.000006018 -0.000000753 0.000002980 -0.000007256 0.000004559 0.000009586 0.000007595 -0.000003612 -0.000000377 0.000009612 -0.000009786 286.2194999999998 AuxInfo=1/0/N:12,23,22,19,21,20,18,16,10,9,8,7,11,6,17,5,15,14,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,22.1/rA:44OO1NCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5s6;s5;s6s9;s1s4;s4;s1s2s3;s3;s14;s14;s15;s15;s16;s17s19;s17;s18;s21s22;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s12;s3;s16;s18;s20;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000296906 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:12,23,22,19,21,20,18,16,10,9,8,7,11,6,17,5,15,14,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,22.1/rA:44OO1NCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5s6;s5;s6s9;s1s4;s4;s1s2s3;s3;s14;s14;s15;s15;s16;s17s19;s17;s18;s21s22;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s12;s3;s16;s18;s20;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7414.inp" -scrdir="/scratch/" chk=000296906-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 000296906 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 16 16 14 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 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000319 0.000077 0.068266 0.026077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.634897e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1811.4965555757 272 636 272 82 82 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:12,23,22,19,21,20,18,16,10,9,8,7,11,6,17,5,15,14,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,22.1/rA:44OO1NCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5s6;s5;s6s9;s1s4;s4;s1s2s3;s3;s14;s14;s15;s15;s16;s17s19;s17;s18;s21s22;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s12;s3;s16;s18;s20;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365210 0.000000 2.247850 2.375080 0.000000 2.506661 3.824973 4.544686 0.000000 3.185559 3.696150 4.649911 1.598961 0.000000 4.791921 5.238477 6.622214 2.491255 2.277544 0.000000 3.890559 4.898022 5.999293 1.583230 2.461388 1.580538 0.000000 4.613654 5.197838 6.190747 2.432490 1.563506 1.560551 2.414427 0.000000 3.675172 3.254025 4.931652 2.531102 1.535931 2.337592 2.892225 2.372754 0.000000 4.602483 4.341525 6.135452 2.930834 2.338335 1.534507 2.495341 2.371570 1.365145 0.000000 1.493358 2.834634 3.646608 1.543150 2.625860 3.595551 2.552388 3.814903 2.950210 3.509272 0.000000 2.899501 4.819054 4.801106 1.549938 2.599740 3.593959 2.598089 3.126841 3.916753 4.361726 2.521503 0.000000 1.407950 1.256308 1.387173 3.497159 3.642914 5.419985 4.825585 5.196581 3.724023 4.849694 2.480388 4.124504 0.000000 3.637719 3.038334 1.419737 5.847389 5.726684 7.753635 7.280625 7.266370 5.832199 7.098674 4.965747 6.154057 2.524944 0.000000 4.656952 4.465300 2.457761 6.911729 6.850027 8.958567 8.414608 8.349057 7.137312 8.421290 6.096139 6.954001 3.789444 1.451690 0.000000 4.375414 2.937489 2.468627 6.364055 6.025523 7.935065 7.665306 7.543802 5.788578 7.034816 5.466131 6.948894 3.021266 1.404195 2.478125 0.000000 6.018126 5.461487 3.775860 8.232504 8.031190 10.152648 9.715477 9.520967 8.188638 9.496076 7.414201 8.344194 5.009445 2.491044 1.450599 2.849324 0.000000 4.753128 5.236154 2.908992 6.974596 7.114241 9.219278 8.515090 8.544411 7.666238 8.909199 6.246285 6.706973 4.283647 2.545781 1.435971 3.813232 2.475246 0.000000 5.785364 4.300456 3.766387 7.762924 7.329950 9.252836 9.060569 8.812784 7.040319 8.287518 6.890515 8.319317 4.444623 2.453172 2.855918 1.425288 2.449407 4.290677 0.000000 6.475858 5.378991 4.272974 8.587166 8.223694 10.264851 9.983701 9.710468 8.128094 9.417460 7.738204 8.933318 5.258407 2.853492 2.496770 2.456047 1.433147 3.790798 1.394475 0.000000 7.132740 6.827112 4.945926 9.356752 9.206754 11.371994 10.879442 10.662708 9.488653 10.804635 8.582264 9.294675 6.262908 3.802303 2.488292 4.283968 1.434670 2.825819 3.764159 2.494479 0.000000 6.092472 6.623040 4.306423 8.260286 8.402978 10.529820 9.809202 9.785974 9.018938 10.269839 7.582673 7.855671 5.680636 3.818485 2.471283 4.948793 2.848384 1.397599 5.125318 4.281525 2.441845 0.000000 7.173676 7.322652 5.164636 9.378150 9.376896 11.547616 10.929748 10.788275 9.859305 11.154624 8.663728 9.093161 6.547472 4.318767 2.867932 5.144185 2.466854 2.452175 4.916162 3.774691 1.395150 1.428978 0.000000 3.112867 3.629451 4.135443 2.272436 1.100985 3.334966 3.457258 2.288074 2.249919 3.316898 3.080060 2.789214 3.397844 5.113459 6.124633 5.492693 7.272314 6.365762 6.737301 7.523563 8.390589 7.604102 8.542416 0.000000 5.843564 6.285163 7.717849 3.480949 3.335856 1.100998 2.264450 2.286197 3.318399 2.251246 4.581015 4.417219 6.504256 8.851628 10.059334 9.006593 11.251466 10.304864 10.312205 11.345864 12.471331 11.607218 12.638738 4.352409 0.000000 4.531904 5.859863 6.700164 2.225279 3.221912 2.227241 1.105706 2.851001 3.912340 3.471491 3.294823 2.582276 5.633426 8.037999 9.072550 8.546959 10.422934 9.019627 9.952399 10.799511 11.513643 10.251573 11.447179 4.101411 2.536197 0.000000 4.043811 4.860223 6.171900 2.253752 3.234889 2.234826 1.105825 3.386223 3.247234 2.694685 2.560522 3.372170 4.914183 7.435704 8.628036 7.743690 9.912035 8.790668 9.140182 10.120289 11.115504 10.113154 11.213101 4.240171 2.738461 1.785900 0.000000 5.412363 5.654740 6.735687 3.447556 2.229661 2.230143 3.428980 1.102763 2.661024 2.661743 4.724549 4.134476 5.787645 7.668389 8.755680 7.811595 9.825328 9.050224 8.986899 9.911924 10.976867 10.271985 11.183669 2.688104 2.693721 3.880920 4.314399 0.000000 4.933857 5.922106 6.583274 2.681596 2.255435 2.244485 2.673611 1.104258 3.391564 3.386883 4.210424 2.806296 5.714266 7.727798 8.686070 8.170269 9.914961 8.705764 9.452358 10.243223 10.964993 9.875333 10.956127 2.736537 2.719209 2.680623 3.763195 1.803563 0.000000 3.666832 2.554530 4.476260 3.267970 2.334179 3.406488 3.834644 3.395237 1.092058 2.210453 3.247672 4.616602 3.303431 5.178495 6.545717 4.933211 7.482960 7.249710 6.123171 7.283554 8.834250 8.611390 9.332782 2.674070 4.351510 4.889960 4.023877 3.546324 4.393275 0.000000 5.363218 4.789021 6.819542 3.884690 3.408768 2.339428 3.250354 3.392880 2.208292 1.093639 4.221253 5.359303 5.486946 7.701041 9.081781 7.483498 10.090882 9.667989 8.679966 9.892060 11.444871 11.048130 11.878527 4.348823 2.680917 4.193342 3.132167 3.539658 4.387640 2.700912 0.000000 2.121410 2.349336 3.865625 2.203912 2.824692 3.555495 2.822502 4.014932 2.532460 3.034062 1.103635 3.498863 2.515104 5.013266 6.295586 5.231923 7.501840 6.674896 6.624627 7.624697 8.769188 8.053924 9.015267 3.393971 4.517735 3.774101 2.568111 4.784999 4.650046 2.621973 3.536129 0.000000 2.066669 3.652516 4.219342 2.189359 3.580043 4.150986 2.801849 4.561268 3.935239 4.257283 1.104757 2.779492 3.202688 5.570102 6.596262 6.169753 7.951697 6.599464 7.584250 8.365096 9.051625 7.880257 9.030628 4.076104 5.000350 3.292687 2.558149 5.556808 4.803657 4.275990 4.866030 1.810950 0.000000 3.218577 5.348760 5.229774 2.200638 3.567772 4.180435 2.874295 4.016036 4.726117 5.017130 2.762420 1.107030 4.588997 6.633528 7.369124 7.507472 8.800525 6.998973 8.894055 9.465351 9.698925 8.100668 9.404930 3.853074 4.885222 2.604241 3.409693 5.077474 3.637465 5.410436 5.920446 3.804169 2.560543 0.000000 2.544370 4.558659 4.067504 2.197558 2.889529 4.419827 3.559549 3.719000 4.235769 4.963770 2.775827 1.104192 3.669383 5.374657 6.039639 6.292621 7.429080 5.711598 7.614163 8.108518 8.311068 6.820110 8.060864 2.657293 5.329307 3.673787 4.274255 4.590888 3.456568 4.737423 5.984401 3.774583 3.149364 1.785944 0.000000 3.932236 5.685868 5.704127 2.209460 2.824533 3.528130 2.842681 2.816056 4.260063 4.562915 3.498534 1.103675 5.062472 6.999471 7.757273 7.767093 9.115375 7.480315 9.103361 9.704026 10.028231 8.567949 9.798029 3.001194 4.185494 2.559586 3.810321 3.749186 2.138987 5.091056 5.594928 4.372869 3.790422 1.783971 1.789868 0.000000 2.248088 3.209979 1.020241 4.539809 4.849485 6.822021 6.047025 6.318529 5.402157 6.555704 3.741428 4.468581 2.025309 2.102907 2.604713 3.370366 4.046210 2.505377 4.554799 4.826424 4.997291 3.854035 4.933519 4.298872 7.902013 6.601559 6.286534 6.950485 6.544088 5.122179 7.325789 4.223167 4.154550 4.788459 3.619112 5.368435 0.000000 4.117248 2.197782 2.701178 5.867223 5.465711 7.209471 7.034457 6.954628 5.000829 6.185439 4.961889 6.670695 2.709917 2.159857 3.464465 1.091405 3.940714 4.700255 2.190547 3.441344 5.375364 5.923865 6.211466 5.082676 8.251199 7.988029 7.047512 7.197075 7.685196 4.067791 6.542033 4.543467 5.725639 7.257591 6.164746 7.483701 3.711902 0.000000 4.033042 4.980294 2.614413 6.190540 6.497368 8.532498 7.719887 7.882718 7.185973 8.364479 5.507470 5.791110 3.866648 2.822231 2.213063 4.215393 3.484240 1.096885 4.975608 4.701014 3.921720 2.136875 3.428808 5.806305 9.597917 8.143121 8.015328 8.480670 7.961153 6.905289 9.171155 6.071733 5.776880 6.005068 4.798521 6.578209 1.872586 4.926034 0.000000 7.568978 6.390665 5.368672 9.657038 9.237915 11.273191 11.042343 10.703282 9.094889 10.379950 8.817095 10.011433 6.336754 3.949237 3.483959 3.453430 2.186191 4.659538 2.171424 1.095748 2.715170 4.906736 4.106318 8.522183 12.345790 11.871823 11.174217 10.850199 11.252108 8.213972 10.817154 8.669056 9.448153 10.555640 9.177217 10.762690 5.904471 4.351987 5.642560 0.000000 6.488739 4.698591 4.639291 8.311106 7.770517 9.571256 9.506417 9.203623 7.284789 8.473059 7.448648 9.013709 5.096825 3.433272 3.951047 2.173922 3.446371 5.385970 1.095304 2.164025 4.655006 6.195673 5.892792 7.245922 10.592836 10.459187 9.537502 9.291467 9.932821 6.285252 8.749026 7.039511 8.180477 9.624727 8.385072 9.777291 5.506054 2.502590 6.054747 2.509098 0.000000 8.129256 7.632373 5.909053 10.337315 10.110407 12.275845 11.846916 11.561879 10.312094 11.635933 9.555573 10.329839 7.179606 4.668916 3.473861 4.904271 2.180243 3.922323 4.092005 2.703362 1.096543 3.441681 2.166878 9.285234 13.373220 12.515630 12.070332 11.817350 11.903352 9.596975 12.234165 9.676776 10.051995 10.761842 9.353069 11.051047 6.040960 5.977782 5.018254 2.460884 4.798122 0.000000 6.467827 7.322981 4.954253 8.532318 8.795089 10.876069 10.066207 10.106497 9.551393 10.758966 7.927726 7.940974 6.276120 4.705500 3.460714 5.926720 3.943695 2.162875 6.196181 5.376831 3.431235 1.095318 2.190089 8.006755 11.927980 10.399142 10.403224 10.647895 10.081274 9.248003 11.586613 8.517544 8.126714 8.090885 6.896325 8.607337 4.315082 6.852914 2.447671 5.983971 7.273891 4.344398 0.000000 8.191511 8.414915 6.233987 10.369780 10.385120 12.564480 11.927462 11.766872 10.916442 12.212333 9.684475 10.000281 7.619794 5.413975 3.963089 6.212581 3.460901 3.439582 5.889630 4.659712 2.167187 2.190510 1.095211 9.528332 13.650187 12.403334 12.229089 12.158272 11.886344 10.407750 12.952996 10.072503 10.015851 10.280324 8.948921 10.671475 5.944007 7.287404 4.319695 4.805609 6.815642 2.505169 2.517749 0.000000 C20H21NO2 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 0 286.2194999999998 AuxInfo=1/0/N:12,23,22,19,21,20,18,16,10,9,8,7,11,6,17,5,15,14,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,22.1/rA:44OO1NCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s5s6;s5;s6s9;s1s4;s4;s1s2s3;s3;s14;s14;s15;s15;s16;s17s19;s17;s18;s21s22;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s12;s3;s16;s18;s20;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6606847 0.1103473 0.1007895 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 13542 LenP2D= 42463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.05D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 259 259 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -978.203062977740 -978.144532090416 0.058530887324 -978.455824630750 -0.311292540334 -978.506574085157 -0.050749454407 -978.623772067162 -0.117197982005 -978.629564933684 -0.005792866521 -978.630651100004 -0.001086166321 -978.630805624988 -0.000154524983 -978.630826702921 -0.000021077933 -978.630961262207 -0.000134559286 -978.630969369500 -0.000008107293 -978.630967897007 0.000001472493 -978.630969674456 -0.000001777449 -978.630969725342 -0.000000050887 -978.630969729144 -0.000000003802 -978.630969729254 -0.000000000110 -978.630969729253 0.000000000000 -978.630969729272 -0.000000000019 -978.630969729 18 9.736573066863e+02 -5.900603701991e+03 2.136818869999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244306 IEndB= 244306 NGot= 402653184 MDV= 402499775 LenX= 402499775 LenY= 402425350 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652468 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= 710000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 6.26D+02 1.49D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.61D+02 2.52D+00. 132 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 8.42D-01 7.90D-02. 132 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 3.16D-04 1.38D-03. 84 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 4.33D-08 2.71D-05. 10 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 5.87D-12 3.05D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 2.02D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 624 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.862 -12.958 244.595 26.686 -0.212 132.574 541.480 -32.356 524.610 73.722 -1.793 220.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6004.600S 2018-04-22T03:23:56.000+02:00 -18.80071 -18.75469 -14.04910 -10.05338 -9.96033 -9.94700 -9.92680 -9.92130 -9.91831 -9.91774 -9.91394 -9.91154 -9.91079 -9.90697 -9.90448 -9.90274 -9.90145 -9.90011 -9.89566 -9.88992 -9.88947 -9.88632 -9.88192 -1.01017 -0.93090 -0.87694 -0.80169 -0.79472 -0.74829 -0.71740 -0.70290 -0.67666 -0.66418 -0.65102 -0.63737 -0.61941 -0.59853 -0.57754 -0.56960 -0.55733 -0.52023 -0.50812 -0.50560 -0.48523 -0.47473 -0.45960 -0.45629 -0.45073 -0.44282 -0.43415 -0.42632 -0.41514 -0.40175 -0.39318 -0.39077 -0.38816 -0.37636 -0.37138 -0.35725 -0.35668 -0.35616 -0.34820 -0.33772 -0.33521 -0.32985 -0.31239 -0.30545 -0.30415 -0.30225 -0.30129 -0.29839 -0.29148 -0.28756 -0.28018 -0.27593 -0.26143 -0.24791 -0.23648 -0.23418 -0.22575 -0.20093 -0.18456 -0.07402 -0.04487 -0.02793 -0.01835 0.01115 0.04187 0.04982 0.05844 0.09019 0.09397 0.10412 0.10493 0.10732 0.11211 0.11674 0.12025 0.12275 0.12788 0.13394 0.13461 0.14005 0.14033 0.14683 0.14795 0.15220 0.15438 0.16185 0.16366 0.16728 0.18018 0.18717 0.19347 0.19659 0.20027 0.20258 0.20722 0.21882 0.21988 0.22152 0.22791 0.23650 0.23939 0.24532 0.24916 0.25526 0.25937 0.26391 0.27465 0.27942 0.28255 0.28835 0.29775 0.30394 0.30809 0.31380 0.31739 0.31982 0.32831 0.33130 0.33812 0.34540 0.34698 0.34960 0.35467 0.35952 0.36267 0.36497 0.37021 0.37384 0.37757 0.38112 0.38398 0.39162 0.39421 0.39852 0.40346 0.40505 0.41357 0.41895 0.42221 0.42487 0.42992 0.43211 0.43600 0.44792 0.45059 0.46298 0.46937 0.48314 0.49045 0.49740 0.51517 0.52485 0.53052 0.53854 0.54684 0.55429 0.55806 0.56920 0.57979 0.58770 0.60598 0.61306 0.62043 0.62639 0.63118 0.64147 0.65059 0.66695 0.67512 0.68559 0.70344 0.71034 0.73434 0.75102 0.76728 0.77882 0.78398 0.81164 0.84627 0.86023 0.86615 0.87200 0.90347 0.91822 0.92682 0.93514 0.95018 0.96036 0.96266 0.97354 0.99125 0.99655 1.00384 1.01144 1.01598 1.02960 1.05725 1.07503 1.08651 1.09343 1.11036 1.13725 1.14347 1.15132 1.17659 1.18132 1.18609 1.20440 1.20685 1.22267 1.23899 1.24672 1.25777 1.26474 1.30807 1.32136 1.32330 1.33275 1.36742 1.39595 1.43215 1.45989 1.48242 1.50902 1.71628 1.78210 22.26317 22.38355 22.43552 22.47567 22.51944 22.56581 22.57198 22.58337 22.61765 22.62214 22.63921 22.65703 22.66512 22.67544 22.68655 22.68799 22.71512 22.72118 22.76307 22.78814 31.49423 41.53139 41.54648 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 O O N 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 -0.323486 -0.273229 -0.467194 0.386891 -0.278187 -0.187399 -0.542588 -0.547184 -0.216556 -0.257492 -0.412956 -0.772020 0.261611 0.337942 0.158391 -0.384897 0.433630 -0.338130 -0.232758 -0.470828 -0.424747 -0.273563 -0.243318 0.251006 0.235881 0.230571 0.220694 0.251435 0.213850 0.277825 0.239775 0.267184 0.225674 0.210319 0.234420 0.219987 0.332224 0.299209 0.192912 0.238522 0.227663 0.239502 0.228931 0.230482 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 N C C C C C C C C C C C C C C C C C C C C -0.323486 -0.273229 -0.134970 0.386891 -0.027181 0.048482 -0.091323 -0.081899 0.061269 -0.017717 0.079902 -0.107294 0.261611 0.337942 0.158391 -0.085688 0.433630 -0.145218 -0.005095 -0.232305 -0.185245 -0.044632 -0.012836 0.00000 -2.50421385e-02 -9.64863108e-01 3.93104881e-02 3.20861501e+02 -1.29583757e+01 2.44594952e+02 2.66860537e+01 -2.11888081e-01 1.32573620e+02 -16.7679 -2.2685 -1.9099 -0.0005 -0.0002 0.0004 12.2891 23.7250 36.9490 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6419 23.2800 36.8327 60.9527 67.6117 98.4109 129.7843 150.6396 177.6088 181.8744 208.3077 221.9096 255.3886 272.2446 283.5278 312.0207 358.1412 380.6603 414.9577 418.0359 420.2897 430.1878 472.0099 477.3382 508.4113 514.0479 540.1390 558.2107 613.6453 621.5636 628.7237 645.9759 667.8502 696.0091 697.9615 735.2210 740.5621 749.6792 769.5751 782.2469 783.4303 808.1577 819.7857 837.8103 859.8530 869.4828 870.1790 897.8058 902.5102 915.8526 924.3053 927.8531 932.9500 949.7732 952.0301 957.3045 969.8044 978.4798 983.4402 985.5864 992.6245 1025.8467 1033.0418 1059.8508 1072.4528 1092.6160 1094.8215 1117.5323 1122.2017 1133.8448 1150.5276 1160.6468 1180.6652 1182.4598 1195.8355 1213.6932 1231.8596 1235.7734 1248.4525 1260.9058 1272.0187 1273.3182 1280.4449 1289.1390 1295.7571 1323.8744 1345.2030 1367.8958 1385.9380 1408.9758 1420.0843 1443.8735 1453.4096 1455.0268 1463.8068 1472.9475 1476.6302 1485.8816 1494.2118 1540.7825 1583.3315 1591.7846 1598.7574 1635.0254 1662.9009 2976.9652 2993.9773 3012.8709 3018.7627 3053.3470 3066.5224 3073.0266 3080.9650 3085.9052 3087.8388 3093.3121 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