Gaussian 09 GINC-KIMIK2066 CBGUSER 000045838 EM64L-G09RevD.01 14-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 276.2047999999998 0 1 AuxInfo=1/0/N:15,14,22,20,21,18,19,7,8,13,11,9,10,17,5,6,16,12,4,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,17.3,18.3,21.1,22.1/rA:46O1O1NNCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s1s3;s11;s12;s14;s2s13;s16;s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16767.inp" -scrdir="/scratch/" chk=000045838.chk nprocshared=4 mem=3GB #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 000045838 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 12 16 5 6 12 9 10 11 7 9 23 8 10 24 8 25 26 27 28 29 30 31 32 13 33 34 14 16 35 36 15 37 38 39 40 41 17 18 19 20 42 21 43 22 44 22 45 46 1.2321 1.229 1.4516 1.4554 1.3779 1.4779 1.4781 1.4588 1.535 1.5459 1.0943 1.5363 1.5463 1.0925 1.5428 1.0945 1.0967 1.0967 1.0947 1.0948 1.098 1.0981 1.0964 1.5286 1.0977 1.0982 1.5064 1.5217 1.0958 1.094 1.5098 1.095 1.0948 1.0948 1.0954 1.0955 1.4928 1.376 1.3758 1.3949 1.0837 1.3948 1.0855 1.3947 1.0863 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 9 9 10 3 3 3 7 7 9 3 3 3 8 8 10 5 5 5 8 8 25 6 6 6 7 7 27 4 4 4 5 5 29 4 4 4 6 6 31 4 4 4 13 13 33 1 1 3 11 11 11 16 16 35 12 12 12 15 15 37 14 14 14 39 39 40 2 2 13 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 3 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 12 12 10 11 11 7 9 23 9 23 23 8 10 24 10 24 24 8 25 26 25 26 26 7 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 13 33 34 33 34 34 3 14 14 16 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 13 17 17 18 19 19 20 42 42 21 43 43 22 44 44 22 45 45 21 46 46 105.5059 124.4864 129.3069 112.9384 111.4967 111.4964 102.0617 106.6761 112.0087 111.7731 112.9158 110.9359 101.9204 106.5987 113.0337 111.6575 112.3773 110.8311 104.5063 113.1217 110.0698 112.5959 108.9428 107.5509 104.5803 110.054 113.0764 108.9379 112.58 107.5595 111.6352 110.6773 110.5 106.2931 109.1366 108.4603 111.6709 110.1371 109.2432 108.9148 109.0217 107.7646 111.1003 109.536 110.8502 108.5063 109.9946 106.7265 124.0524 120.3488 115.5972 112.0567 109.3605 110.4612 109.0377 105.5251 110.3409 110.0102 109.134 109.3721 109.9898 109.3747 108.9397 110.1666 111.5224 111.5208 107.7219 107.7621 107.9873 122.0679 119.2172 118.7148 118.6132 118.6037 122.7831 118.607 123.9926 117.4002 118.6165 122.5766 118.8069 119.9986 120.0444 119.957 119.9894 120.0287 119.9819 120.0053 120.0068 119.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 6 6 6 12 12 12 5 5 5 12 12 12 5 5 6 6 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 3 3 3 9 9 9 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 10 10 10 24 24 24 3 3 3 8 8 8 24 24 24 5 5 5 25 25 25 26 26 26 4 4 4 33 33 33 34 34 34 1 1 1 3 3 3 11 11 35 35 36 36 12 12 12 37 37 37 38 38 38 2 2 13 13 16 16 19 19 16 16 18 18 17 17 42 42 17 17 43 43 18 18 44 44 19 19 45 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 9 23 7 9 23 8 10 24 8 10 24 1 14 1 14 5 29 30 5 29 30 6 31 32 6 31 32 13 33 34 13 33 34 8 25 26 8 25 26 8 25 26 4 29 30 4 29 30 4 29 30 7 27 28 7 27 28 7 27 28 4 31 32 4 31 32 4 31 32 6 27 28 6 27 28 6 27 28 16 35 36 16 35 36 16 35 36 15 37 38 15 37 38 2 17 2 17 2 17 39 40 41 39 40 41 39 40 41 18 19 18 19 20 42 20 42 21 43 21 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 46 45.3632 -72.022 166.4165 -143.4683 99.1465 -22.415 -45.222 71.9409 -166.0563 144.191 -98.6462 23.3567 0.001 179.5421 168.9783 -11.4805 -46.0808 -164.2639 75.5744 -172.5459 69.2709 -50.8907 46.0824 -75.0643 166.7582 172.5477 51.401 -66.7765 -58.1879 -178.0504 64.4382 174.5612 54.6988 -62.8126 -26.5337 -149.3551 90.3076 87.1278 -35.6936 -156.0309 -146.9564 90.2222 -30.115 58.7371 179.5137 -63.7031 -52.0288 68.7478 -174.4689 -179.0235 -58.2469 58.5364 26.2359 -90.6321 149.0613 -87.2152 155.9168 35.6102 147.5262 30.6582 -89.6484 -58.5896 63.2645 -179.3946 51.9145 173.7685 -68.8906 178.0257 -60.1203 57.2207 0.1264 117.7616 -123.0209 123.2892 -119.0756 0.1419 -117.4908 0.1445 119.362 178.9772 -59.9975 61.6274 -60.5496 60.4756 -177.8995 55.8581 176.8834 -61.4917 -1.8958 118.8639 -122.0476 178.5447 -60.6956 58.3929 0.6553 -179.318 -120.5562 59.4705 120.9215 -59.0518 -179.6647 60.7698 -60.0498 60.0918 -59.4737 179.7067 -59.5145 -179.08 60.1004 -179.9668 0.0404 0.0073 -179.9855 -179.9853 -0.0955 0.0071 179.8969 179.99 -0.0063 -0.0025 -179.9987 -0.0101 179.9773 -179.9071 0.0802 0.0008 179.9958 179.9972 -0.0078 0.0086 179.9959 -179.9787 0.0085 -0.0039 -179.9912 -179.9989 0.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 82344 LenC2= 13444 LenP2D= 42058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.92D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00213 0.00393 0.00427 0.00645 0.00708 0.00791 0.00907 0.01066 0.01209 0.01721 0.01904 0.01971 0.02156 0.02157 0.02157 0.02158 0.02206 0.02249 0.02268 0.02291 0.02356 0.03226 0.03263 0.03389 0.03533 0.03739 0.04086 0.04284 0.04363 0.04522 0.04671 0.04872 0.05164 0.05251 0.05327 0.05501 0.05555 0.05624 0.05725 0.05774 0.05778 0.05814 0.06109 0.06915 0.06963 0.07098 0.08639 0.08938 0.08975 0.09135 0.09307 0.09361 0.09412 0.09464 0.09719 0.10207 0.12803 0.12911 0.13014 0.14800 0.15466 0.15614 0.15935 0.15991 0.16000 0.16001 0.16006 0.16024 0.16060 0.17300 0.18057 0.21895 0.21992 0.22008 0.22155 0.23521 0.23565 0.24124 0.24866 0.24986 0.25024 0.25390 0.25915 0.26042 0.26685 0.27011 0.28022 0.28852 0.29642 0.30088 0.30390 0.31452 0.32222 0.33012 0.33203 0.33744 0.33896 0.33922 0.33994 0.34051 0.34068 0.34101 0.34147 0.34170 0.34230 0.34246 0.34256 0.34262 0.34288 0.34308 0.34359 0.34484 0.34575 0.34746 0.34996 0.35251 0.35267 0.35319 0.35381 0.35568 0.36521 0.38766 0.42522 0.43508 0.46406 0.46757 0.48989 0.49514 0.50301 0.85325 0.91039 RFO step: Lambda=-1.31506587D-08. 1 2 3 0.00088384 0.00000121 0.00000000 0.00000035 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 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.40635 2.39493 2.80433 2.80420 2.61331 2.81407 2.81014 2.79978 2.94186 2.93089 2.08013 2.94765 2.93359 2.08118 2.96291 2.08372 2.08581 2.08637 2.08358 2.08873 2.11368 2.11762 2.09123 2.90757 2.08770 2.11335 2.90910 2.89499 2.09701 2.09308 2.90833 2.09521 2.09667 2.08854 2.08447 2.08375 2.84305 2.68598 2.68714 2.66686 2.06921 2.66132 2.06955 2.67317 2.07007 2.67657 2.07004 2.07075 1.81817 2.16787 2.28448 1.96476 1.98866 1.94997 1.78181 1.87344 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2.07109 2.13934 2.06508 2.07875 2.10067 2.10098 2.08153 2.10355 2.05924 2.12040 2.09581 2.09372 2.09366 2.09434 2.09476 2.09409 2.09326 2.09421 2.09572 0.81313 -1.23921 2.94746 -2.48335 1.74749 -0.34902 -0.80921 1.23831 -2.93252 2.50196 -1.73371 0.37865 0.06548 -3.08973 3.00789 -0.14731 -0.88405 -2.97647 1.22472 -3.12748 1.06328 -1.01871 0.88483 -1.22339 2.98785 -3.13484 1.04012 -1.03182 -1.16550 3.03053 0.99290 2.86677 0.77962 -1.25801 -0.48265 -2.58288 1.59958 1.51420 -0.58604 -2.68676 -2.55460 1.62835 -0.47237 1.06427 -3.13150 -1.08375 -0.87526 1.21215 -3.02329 -3.13059 -1.04318 1.00457 0.47324 -1.60899 2.57384 -1.52042 2.68054 0.58017 2.57991 0.49768 -1.60268 -1.06529 1.08450 3.13507 0.87225 3.02204 -1.21057 3.08576 -1.04764 1.00294 0.00575 2.07659 -2.08551 2.10065 -2.11169 0.00939 -2.06360 0.00724 2.12833 -2.90733 -0.79702 1.24014 -0.82151 1.28880 -2.95723 1.19170 -2.98117 -0.94401 0.07075 2.20956 -2.05856 -3.05705 -0.91824 1.09682 0.05353 -3.09540 -2.05397 1.08028 2.21678 -0.93215 -3.10564 1.07150 -0.99806 1.04845 -1.05760 -3.12716 -0.98875 -3.09479 1.11883 3.10295 -0.03472 -0.03133 3.11418 -3.13900 -0.00141 -0.00135 3.13624 3.14033 -0.00090 0.00252 -3.13871 -0.00087 3.14074 -3.13851 0.00310 -0.00145 3.14013 3.13977 -0.00184 0.00196 -3.13986 -3.13964 0.00172 -0.00081 3.14101 3.14080 -0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.005482 0.000884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.121298e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 12 16 5 6 12 9 10 11 7 9 23 8 10 24 8 25 26 27 28 29 30 31 32 13 33 34 14 16 35 36 15 37 38 39 40 41 17 18 19 20 42 21 43 22 44 22 45 46 1.2734 1.2673 1.484 1.4839 1.3829 1.4891 1.4871 1.4816 1.5568 1.551 1.1008 1.5598 1.5524 1.1013 1.5679 1.1027 1.1038 1.1041 1.1026 1.1053 1.1185 1.1206 1.1066 1.5386 1.1048 1.1183 1.5394 1.532 1.1097 1.1076 1.539 1.1087 1.1095 1.1052 1.1031 1.1027 1.5045 1.4214 1.422 1.4112 1.095 1.4083 1.0952 1.4146 1.0954 1.4164 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 9 9 10 3 3 3 7 7 9 3 3 3 8 8 10 5 5 5 8 8 25 6 6 6 7 7 27 4 4 4 5 5 29 4 4 4 6 6 31 4 4 4 13 13 33 1 1 3 11 11 11 16 16 35 12 12 12 15 15 37 14 14 14 39 39 40 2 2 13 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 3 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 12 12 10 11 11 7 9 23 9 23 23 8 10 24 10 24 24 8 25 26 25 26 26 7 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 13 33 34 33 34 34 3 14 14 16 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 13 17 17 18 19 19 20 42 42 21 43 43 22 44 44 22 45 45 21 46 46 104.1732 124.21 130.8913 112.5724 113.9417 111.7251 102.09 107.3399 109.7569 111.707 114.8824 110.4945 102.1318 107.2398 112.0097 111.4791 113.3898 110.2032 104.4291 111.0662 110.0145 111.5227 111.1054 108.6726 104.3144 110.1469 110.8791 111.1052 111.6773 108.6842 110.1536 108.8668 112.177 109.3441 108.3869 107.853 110.21 112.2951 108.2242 108.2683 110.1348 107.6735 112.3143 108.2377 112.0832 108.3583 109.4173 106.1705 121.2767 122.4734 116.245 112.6037 108.7197 111.4604 108.9929 108.6419 106.1981 112.1283 109.2618 108.8298 110.2478 110.0685 106.114 110.4995 110.8724 110.6818 108.763 108.9302 106.9967 120.8722 120.4645 118.6619 122.5781 118.3194 119.1021 120.3601 120.3755 119.264 120.5252 117.9865 121.4883 120.0813 119.9604 119.9583 119.9966 120.0196 119.9838 119.9345 119.9892 120.0763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 6 6 6 12 12 12 5 5 5 12 12 12 5 5 6 6 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 3 3 3 9 9 9 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 10 10 10 24 24 24 3 3 3 8 8 8 24 24 24 5 5 5 25 25 25 26 26 26 4 4 4 33 33 33 34 34 34 1 1 1 3 3 3 11 11 35 35 36 36 12 12 12 37 37 37 38 38 38 2 2 13 13 16 16 19 19 16 16 18 18 17 17 42 42 17 17 43 43 18 18 44 44 19 19 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 9 23 7 9 23 8 10 24 8 10 24 1 14 1 14 5 29 30 5 29 30 6 31 32 6 31 32 13 33 34 13 33 34 8 25 26 8 25 26 8 25 26 4 29 30 4 29 30 4 29 30 7 27 28 7 27 28 7 27 28 4 31 32 4 31 32 4 31 32 6 27 28 6 27 28 6 27 28 16 35 36 16 35 36 16 35 36 15 37 38 15 37 38 2 17 2 17 2 17 39 40 41 39 40 41 39 40 41 18 19 18 19 20 42 20 42 21 43 21 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 46.5914 -70.9984 168.8777 -142.2459 100.1643 -19.9596 -46.3593 70.9536 -168.0184 143.316 -99.3711 21.6569 3.7468 -177.0366 172.3828 -8.4005 -50.6393 -170.5267 70.1878 -179.1875 60.9252 -58.3604 50.692 -70.1028 171.1822 -179.6121 59.593 -59.1219 -66.7902 173.6257 56.8737 164.2321 44.648 -72.104 -27.661 -147.9962 91.6424 86.7535 -33.5817 -153.943 -146.3738 93.291 -27.0704 60.9644 -179.4376 -62.1091 -50.1643 69.4338 -173.2377 -179.3819 -59.7839 57.5446 27.105 -92.1996 147.4587 -87.1219 153.5735 33.2319 147.8102 28.5056 -91.8361 -61.0391 62.1391 179.6259 49.9736 173.1518 -69.3614 176.7992 -60.0226 57.4643 0.3398 118.9932 -119.4774 120.3691 -120.9775 0.5519 -118.2234 0.4299 121.9594 -166.523 -45.6389 71.0851 -47.0092 73.8748 -169.4012 68.3379 -170.7781 -54.0541 3.9604 126.4978 -118.0476 -175.2459 -52.7086 62.746 3.1635 -177.2654 -117.564 62.007 127.1291 -53.2999 -177.9994 61.3314 -57.2458 60.0243 -60.6449 -179.2221 -56.7009 -177.3701 64.0526 177.7189 -2.0504 -1.854 178.3767 -179.8436 -0.0783 -0.0761 179.6893 179.9237 -0.0532 0.1462 -179.8307 -0.054 179.9469 -179.8219 0.179 -0.086 179.9134 179.8902 -0.1105 0.1156 -179.8974 -179.8854 0.1017 -0.0458 179.9672 179.9548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:15,14,22,20,21,18,19,7,8,13,11,9,10,17,5,6,16,12,4,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,17.3,18.3,21.1,22.1/rA:46O1O1NNCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s1s3;s11;s12;s14;s2s13;s16;s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.853598 0.000000 2.306074 6.803161 0.000000 4.608562 4.221371 2.850424 0.000000 2.895064 6.399957 1.451583 2.501755 0.000000 3.675023 6.534636 1.455397 2.502810 2.314054 0.000000 4.169698 6.996111 2.322636 2.930220 1.535026 2.435916 0.000000 4.561744 7.076670 2.324203 2.928636 2.433725 1.536259 1.542816 0.000000 3.664139 4.885749 2.405150 1.477928 1.545891 2.845290 2.550787 3.209601 0.000000 4.345482 5.071127 2.407307 1.478121 2.844206 1.546332 3.211393 2.550426 2.464131 0.000000 5.569410 2.773776 4.134844 1.458757 3.800527 3.801416 4.337626 4.336094 2.427410 2.427566 0.000000 1.232088 7.506744 1.377918 3.948386 2.504152 2.560781 3.577537 3.604809 3.342955 3.388325 5.029671 0.000000 6.372730 2.410775 5.103939 2.463733 4.363835 4.965847 4.810957 5.183448 2.891870 3.786310 1.528573 6.034729 0.000000 2.379704 8.204143 2.441644 4.802777 3.828125 2.970182 4.642890 4.204195 4.560892 3.819909 5.792068 1.506436 7.012451 0.000000 2.669662 9.133909 3.733277 6.073084 4.974839 4.458190 5.947497 5.668858 5.661883 5.183587 6.929442 2.470890 8.100004 1.509774 0.000000 7.547019 1.228952 6.454691 3.817220 5.811029 6.288706 6.328447 6.623871 4.291406 4.955977 2.529673 7.264465 1.521743 8.149683 9.137634 0.000000 8.602235 2.351517 7.621935 5.053953 6.787453 7.555887 7.239503 7.728358 5.308621 6.317269 3.917008 8.441565 2.593616 9.443613 10.397807 1.492767 0.000000 8.606543 3.573839 7.634945 5.229524 6.589250 7.676637 6.916656 7.625751 5.245454 6.635005 4.401351 8.520948 2.885633 9.669967 10.653542 2.467615 1.376013 0.000000 9.732407 2.754640 8.840342 6.258911 8.082826 8.745870 8.581614 9.002631 6.574258 7.422337 4.996147 9.590910 3.843625 10.521530 11.411160 2.467326 1.375814 2.415863 0.000000 9.791112 4.732208 8.917067 6.592922 7.796238 9.010621 8.078271 8.878713 6.519782 8.014358 5.796168 9.785237 4.279627 10.984028 11.931949 3.746648 2.382678 1.394895 2.789665 0.000000 10.794116 4.148367 9.968635 7.435924 9.093726 9.937363 9.542725 10.086022 7.629810 8.677432 6.259802 10.729857 4.976141 11.740651 12.612982 3.746439 2.382572 2.789739 1.394834 2.416026 0.000000 10.820475 4.961010 10.002593 7.578739 8.967574 10.054798 9.320269 10.030792 7.606241 8.936733 6.595514 10.817085 5.150879 11.950437 12.851558 4.243821 2.751054 2.415848 2.415944 1.394706 1.395006 0.000000 2.599656 7.025774 2.120165 3.449507 1.094290 3.290595 2.204971 3.358851 2.190019 3.879388 4.606989 2.677353 4.966980 4.147390 5.044253 6.365007 7.201382 6.881288 8.493307 7.988974 9.413212 9.189606 0.000000 4.012482 7.242875 2.134487 3.447736 3.294575 1.092511 3.357587 2.198090 3.882668 2.187752 4.605514 2.788097 5.893606 2.609099 4.102486 7.132110 8.463490 8.671376 9.599424 10.023080 10.835984 11.025986 4.168303 0.000000 5.050981 6.656132 3.260593 2.946255 2.207653 3.225482 1.094503 2.208133 2.677619 3.613060 4.182645 4.541787 4.351680 5.652242 6.958910 5.860916 6.623954 6.176402 7.985406 7.274410 8.862121 8.550389 2.784504 4.201202 0.000000 4.311680 8.056221 2.827870 4.011136 2.171289 3.151857 1.096709 2.163699 3.463949 4.189904 5.417121 3.848237 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4.716729 4.682658 2.420475 2.323983 9.773406 9.193242 11.461705 10.998567 10.453989 0.000000 10.622684 2.459928 9.304313 6.478997 8.651910 8.843662 8.899259 9.019271 7.189446 7.430374 5.088570 10.222327 4.197273 10.972834 12.161784 2.673580 2.164008 3.432470 1.095159 3.921200 2.189495 3.449026 9.279621 9.585498 8.218158 9.914190 10.074932 8.408186 6.813646 7.327633 7.596679 7.224313 4.930072 5.163030 4.652764 4.612185 11.423500 10.340284 12.749574 12.873323 11.903991 4.340542 0.000000 10.653221 5.836651 9.572516 7.252002 8.307647 9.535902 8.251103 9.091897 7.236576 8.690524 6.588154 10.601160 5.050943 11.851964 13.021246 4.739449 3.449281 2.176156 3.921791 1.095436 3.443469 2.179137 8.534430 10.571323 7.262055 8.881749 10.040137 8.650201 6.263895 7.684459 9.230107 8.857800 7.051130 7.028249 4.818868 4.708307 12.228052 11.668736 13.899830 13.360685 12.815884 2.493578 5.016618 0.000000 12.531099 4.885570 11.299841 8.507590 10.431089 10.940883 10.576268 10.910168 9.017835 9.633999 7.239343 12.257392 6.037031 13.162374 14.341442 4.686562 3.449396 3.924143 2.174136 3.443338 1.095416 2.181016 10.930352 11.774312 9.741790 11.491103 11.950142 10.280497 8.406984 9.215149 9.895889 9.484326 7.223442 7.384256 6.268689 6.189648 13.613634 12.622834 15.010403 14.971689 14.053286 5.019052 2.528411 4.348277 0.000000 12.534487 6.151580 11.402123 8.806067 10.280659 11.219311 10.300540 10.931357 9.027814 10.139853 7.814035 12.407997 6.348862 13.529303 14.704935 5.438171 3.934465 3.440501 3.439011 2.179766 2.182324 1.095795 10.612423 12.180620 9.344733 11.050801 11.926388 10.372078 8.181275 9.350796 10.560167 10.146288 8.049394 8.111434 6.323917 6.218227 13.949760 13.181005 15.503858 15.174219 14.439954 4.337520 4.358339 2.509325 2.512980 0.000000 0.7508922 0.0936910 0.0913346 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= 252 252 253 253 253 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 82344 LenC2= 13266 LenP2D= 41327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.00D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 251 251 252 252 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -958.520095650659 -958.668720909392 -0.148625258733 -958.794283320870 -0.125562411477 -958.033157160388 0.761126160482 -958.906511187721 -0.873354027333 -958.972248873950 -0.065737686229 -958.974733247928 -0.002484373978 -958.974819469370 -0.000086221442 -958.974852431750 -0.000032962379 -958.974858092540 -0.000005660791 -958.974707142907 0.000150949633 -958.974713470931 -0.000006328024 -958.974712279500 0.000001191432 -958.974713622536 -0.000001343036 -958.974713668000 -0.000000045464 -958.974713668385 -0.000000000385 -958.974713668469 -0.000000000085 -958.974713668483 -0.000000000014 -958.974713668 18 9.556428727613e+02 -5.757265525754e+03 2.080805353251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. 6.76057606e-01 -1.25248815e+00 7.11633116e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 7 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 0.010782085 -0.000941304 -0.056024496 -0.007482774 0.046318225 0.029050846 -0.017413657 0.006378595 -0.012629718 -0.007054802 -0.015529436 0.000835597 0.013399749 0.000093171 -0.002939574 0.006820965 0.001690673 0.008910031 0.000019579 -0.011276388 -0.001452592 -0.003030082 -0.008865485 0.007689143 -0.005801742 -0.010279454 -0.003171485 -0.000722542 -0.005785133 0.003190448 0.007411013 -0.005539017 0.003841020 0.000336787 -0.006170217 0.041709121 0.002428496 0.012284769 0.004676834 -0.002086473 0.003024768 0.003723376 -0.011006165 0.009759428 -0.002523259 0.004065806 -0.029342836 -0.014488176 -0.044801175 0.006986380 0.015054757 0.010101764 -0.026197397 -0.017818257 0.028801528 0.015233923 0.001738048 0.000437269 -0.012404754 -0.007375246 0.009351774 0.008637269 0.002779561 0.011389894 -0.004975397 -0.005757195 -0.000737685 0.003506025 -0.004434579 -0.003104871 0.003655562 0.002387748 0.005847842 -0.000142999 0.000183137 -0.001875725 -0.003070304 -0.004804711 -0.005290922 -0.000770223 0.003041830 0.004105858 0.001233852 0.003849989 0.007418000 -0.001607257 -0.000546079 -0.001286974 0.009889091 -0.008833998 -0.004892326 0.013672136 -0.001450899 0.003507604 -0.000054279 0.006511329 -0.000420283 0.000992576 0.005160485 0.000621315 0.012502803 -0.004367970 -0.000635133 -0.008036261 -0.001876867 -0.001749037 -0.006329183 -0.006433406 -0.003837653 -0.004135417 0.007290656 0.001814175 0.002069393 0.008936222 -0.005447269 0.004206599 0.004222667 -0.000600317 -0.001786531 -0.004473953 0.002879109 0.001799649 -0.003498562 -0.007377013 -0.000287483 0.001711739 -0.006826210 0.003704114 0.003875774 0.000743432 -0.005461960 -0.003449819 0.005468074 0.003446509 0.000675123 0.005728713 -0.002096794 -0.002694640 0.056024496 0.011390706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.997371145921 -958.997381146402 -0.000010000481 -958.997380972377 0.000000174025 -958.997381186267 -0.000000213890 -958.997381197982 -0.000000011715 -958.997381198546 -0.000000000564 -958.997381198605 -0.000000000059 -958.997381198636 -0.000000000030 -958.997381199 8 9.541392147538e+02 -5.691811280889e+03 2.049031313514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758617 -18.715921 -14.018228 -13.996753 -9.995233 -9.985991 -9.946779 -9.935584 -9.928762 -9.927964 -9.926842 -9.926220 -9.923731 -9.923197 -9.923174 -9.921660 -9.919324 -9.911864 -9.902645 -9.899713 -9.897186 -9.875955 -0.953604 -0.931728 -0.875225 -0.830808 -0.792915 -0.724275 -0.714922 -0.708465 -0.692853 -0.688934 -0.686539 -0.630511 -0.604232 -0.594296 -0.575723 -0.561560 -0.547627 -0.535494 -0.522293 -0.500129 -0.476247 -0.466011 -0.450364 -0.432613 -0.430763 -0.429745 -0.416943 -0.414912 -0.406707 -0.403611 -0.397464 -0.389762 -0.388798 -0.382040 -0.369396 -0.366749 -0.359633 -0.353293 -0.346877 -0.339064 -0.331607 -0.326974 -0.323722 -0.321892 -0.315480 -0.311510 -0.309056 -0.305290 -0.301663 -0.296040 -0.293843 -0.286043 -0.280754 -0.244185 -0.240803 -0.208908 -0.196386 -0.187282 -0.171200 -0.100895 -0.053090 -0.013881 -0.010182 0.064749 0.072669 0.074000 0.083598 0.089274 0.091188 0.094837 0.098456 0.101563 0.105671 0.110961 0.118749 0.120968 0.125721 0.129066 0.131726 0.137417 0.139582 0.144825 0.152261 0.153146 0.157496 0.166744 0.171368 0.176056 0.177941 0.182045 0.190800 0.193591 0.198014 0.198384 0.199004 0.203211 0.209441 0.211291 0.213264 0.219720 0.230846 0.238984 0.243453 0.253048 0.256406 0.258689 0.261440 0.270930 0.272532 0.275989 0.278781 0.285459 0.290456 0.296074 0.300981 0.304013 0.306537 0.313980 0.316610 0.327199 0.333934 0.338503 0.344249 0.352993 0.355879 0.359040 0.361932 0.369372 0.375646 0.378885 0.382810 0.388486 0.395252 0.396817 0.399736 0.407390 0.415180 0.421643 0.431498 0.433001 0.439671 0.445706 0.456185 0.461999 0.466969 0.473394 0.477419 0.479399 0.495591 0.507532 0.518532 0.525342 0.527063 0.544885 0.556276 0.573447 0.589330 0.595309 0.608380 0.612308 0.619197 0.628313 0.657510 0.670060 0.683711 0.712188 0.721076 0.735499 0.752686 0.782972 0.798239 0.799896 0.814635 0.823718 0.847587 0.866076 0.876685 0.886403 0.896805 0.905978 0.910133 0.914759 0.937701 0.950559 0.954528 0.964521 0.969703 0.985252 0.994610 1.021784 1.030773 1.037320 1.046664 1.052617 1.057600 1.069041 1.081005 1.095642 1.096908 1.102050 1.120159 1.128654 1.144290 1.154940 1.163643 1.173005 1.196114 1.211009 1.223424 1.242825 1.260768 1.270399 1.299231 1.328991 1.332927 1.366475 1.416150 1.449618 1.475657 1.494564 1.561416 1.612556 1.665393 1.710856 22.310676 22.418970 22.488665 22.495125 22.538841 22.563057 22.570201 22.580678 22.592250 22.602061 22.639257 22.661132 22.662752 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0.50966 0.21212 0.51546 0.25308 0.51520 0.25042 0.51522 0.25033 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 O O N N 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 -0.291409 -0.223398 -0.145209 -0.085794 -0.155182 -0.145975 -0.439221 -0.443173 -0.377437 -0.390608 -0.345390 0.205694 -0.539052 -0.472919 -0.674292 0.115911 0.280879 -0.339328 -0.344708 -0.248787 -0.230769 -0.222980 0.282184 0.241276 0.209335 0.228831 0.226419 0.216842 0.213163 0.215313 0.193553 0.226449 0.236206 0.198606 0.248895 0.243659 0.222030 0.221291 0.202120 0.228281 0.234179 0.246010 0.278222 0.231454 0.234377 0.234453 0.00000 1.01929375e+00 -1.04296486e+00 6.71246432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5908 -2.6510 1.7061 4.0805 -122.7116 -131.4500 -139.9796 -5.3535 -25.8208 3.1657 8.6688 -0.0696 -8.5992 -5.3535 -25.8208 3.1657 249.6337 -5.0395 16.0847 2.9582 -22.4023 63.4848 37.6955 -13.0059 -15.8187 1.8096 -12385.4846 -1212.7920 -957.9719 185.3086 -651.0791 189.2874 -60.9578 -222.9489 -49.7267 -2434.5761 -2670.9439 -353.8434 136.9123 -76.1907 63.7616 0 -958.9973812 7.464E-9 1.073E-5 6.4450527,-0.0517594,-6.3932933,-3.9801824,-19.1971122,2.3536269 C01 [X(C18H24N2O2)] 1.0192938 -1.0429649 0.6712464 @ -0.000003438 -0.000001594 -0.000010489 -0.000000502 0.000032988 -0.000002035 -0.000029045 -0.000024199 -0.000004004 -0.000000065 -0.000004238 0.000002313 -0.000000920 -0.000021712 0.000005222 0.000010460 0.000003041 -0.000000886 0.000000014 0.000015161 0.000003114 0.000001616 0.000020323 0.000013554 0.000008850 0.000008665 0.000007181 0.000006997 0.000009178 0.000003821 -0.000003314 0.000011341 -0.000011983 0.000019531 0.000009332 0.000018798 0.000016809 -0.000031417 0.000046079 -0.000000673 -0.000015715 -0.000006835 0.000006524 -0.000007016 -0.000008511 -0.000006434 -0.000019530 -0.000042910 0.000019236 -0.000003884 0.000002640 -0.000019080 0.000014243 0.000011669 -0.000011594 -0.000000976 -0.000001649 0.000005377 -0.000007239 -0.000001279 -0.000001481 0.000005887 -0.000003767 -0.000002101 -0.000005650 -0.000003043 0.000002747 -0.000008695 0.000008294 -0.000000013 0.000002911 0.000003172 0.000000435 -0.000004813 0.000010847 0.000000747 -0.000004715 0.000018025 -0.000001941 0.000004112 0.000012534 -0.000001886 0.000005982 0.000009261 -0.000006185 -0.000004210 0.000004761 -0.000004651 -0.000004348 -0.000005528 -0.000000632 0.000001497 -0.000006563 0.000002668 0.000009207 -0.000003642 -0.000003412 0.000009618 -0.000006837 0.000001904 -0.000000070 -0.000003872 -0.000006765 0.000011109 -0.000010671 -0.000000045 0.000007400 -0.000014409 0.000000512 0.000005473 0.000000267 -0.000000224 0.000007012 -0.000007297 -0.000001408 -0.000000560 -0.000006318 -0.000005171 -0.000006373 -0.000000603 -0.000000760 -0.000008488 -0.000008094 0.000003060 -0.000007304 0.000002229 0.000002783 0.000005941 -0.000012270 0.000000237 -0.000005897 0.000005739 0.000001090 0.000000807 -0.000007458 0.000000147 -0.000002584 0.000001432 276.2047999999998 AuxInfo=1/0/N:15,14,22,20,21,18,19,7,8,13,11,9,10,17,5,6,16,12,4,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,17.3,18.3,21.1,22.1/rA:46O1O1NNCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s1s3;s11;s12;s14;s2s13;s16;s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000045838 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:15,14,22,20,21,18,19,7,8,13,11,9,10,17,5,6,16,12,4,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,17.3,18.3,21.1,22.1/rA:46O1O1NNCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s1s3;s11;s12;s14;s2s13;s16;s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29061.inp" -scrdir="/scratch/" chk=000045838-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 000045838 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000282 0.000062 0.069287 0.025461 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.379640e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1729.6433582160 268 624 268 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:15,14,22,20,21,18,19,7,8,13,11,9,10,17,5,6,16,12,4,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,17.3,18.3,21.1,22.1/rA:46O1O1NNCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s1s3;s11;s12;s14;s2s13;s16;s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.453830 0.000000 2.315692 7.031992 0.000000 4.688899 4.242085 2.884485 0.000000 2.882690 6.579308 1.483984 2.492893 0.000000 3.735740 6.503011 1.483919 2.493244 2.341499 0.000000 4.155828 6.912033 2.365050 2.902481 1.556763 2.469968 0.000000 4.592241 6.858601 2.368121 2.898963 2.469468 1.559831 1.567904 0.000000 3.705272 5.140092 2.445331 1.489140 1.550964 2.865119 2.571972 3.238860 0.000000 4.437990 5.034409 2.444868 1.487061 2.863569 1.552390 3.241027 2.572213 2.475665 0.000000 5.794656 2.794366 4.244606 1.481582 3.845201 3.826314 4.308005 4.292589 2.490637 2.457129 0.000000 1.273383 7.932259 1.382907 4.014776 2.534219 2.607910 3.615715 3.654819 3.393535 3.451714 5.210907 0.000000 6.711202 2.438353 5.270068 2.508686 4.476611 4.985982 4.758485 5.081439 3.079092 3.816245 1.538621 6.302935 0.000000 2.469075 8.580321 2.482964 4.883077 3.898117 3.051549 4.739382 4.308350 4.623660 3.892992 5.974653 1.539430 7.265189 0.000000 2.826076 9.801970 3.814720 6.257661 5.087824 4.577319 6.050886 5.776435 5.817051 5.349663 7.267070 2.554079 8.533519 1.539024 0.000000 8.080285 1.267344 6.681676 3.858108 5.984615 6.289095 6.252735 6.444611 4.547604 4.961297 2.554644 7.659332 1.531964 8.507523 9.749195 0.000000 9.183706 2.408946 7.873136 5.109366 6.988559 7.565152 7.162020 7.538760 5.594850 6.336883 3.949700 8.873075 2.611766 9.835765 11.058268 1.504478 0.000000 9.195705 3.704634 7.965361 5.396352 6.870646 7.801147 6.939893 7.564631 5.613134 6.776852 4.534483 9.000027 3.008450 10.122589 11.334271 2.566430 1.421360 0.000000 10.447776 2.826400 9.154836 6.348312 8.346791 8.781296 8.536075 8.817723 6.917959 7.463522 5.065600 10.118887 3.902364 11.000063 12.202301 2.513004 1.421972 2.451183 0.000000 10.447511 4.866155 9.291159 6.785653 8.128915 9.162625 8.142500 8.841665 6.927589 8.177588 5.944507 10.318242 4.419575 11.484857 12.674708 3.853442 2.457548 1.411241 2.826357 0.000000 11.562466 4.234447 10.326907 7.562817 9.407742 10.008295 9.537902 9.933262 8.019365 8.752987 6.356964 11.305057 5.068958 12.262793 13.453958 3.816700 2.457563 2.828727 1.408308 2.450872 0.000000 11.564828 5.080022 10.390316 7.753172 9.314175 10.180742 9.366461 9.946544 8.025919 9.069501 6.729719 11.397548 5.279452 12.486102 13.673613 4.342442 2.838671 2.448234 2.446213 1.414579 1.416379 0.000000 2.506287 7.320986 2.125610 3.449604 1.100755 3.315720 2.253265 3.411596 2.193766 3.892815 4.670394 2.662645 5.142148 4.178521 5.105289 6.645201 7.531644 7.279281 8.905758 8.457132 9.889836 9.692960 0.000000 4.085036 7.188407 2.154024 3.446875 3.330847 1.101310 3.408184 2.238277 3.905503 2.191727 4.638076 2.828806 5.912796 2.683767 4.198757 7.120104 8.457644 8.785654 9.611519 10.159798 10.879750 11.129199 4.199216 0.000000 5.029394 6.416817 3.289687 2.861157 2.207575 3.234927 1.102654 2.223218 2.655023 3.600172 4.053805 4.570764 4.168945 5.733928 7.061903 5.628334 6.383725 6.047208 7.768884 7.193898 8.689933 8.440744 2.830580 4.232134 0.000000 4.277038 7.986852 2.882546 3.991948 2.194997 3.216199 1.103765 2.218771 3.482535 4.239718 5.396434 3.893867 5.775171 5.017613 6.190187 7.277635 8.103618 7.758340 9.496552 8.883866 10.434699 10.163299 2.444850 3.979093 1.792612 0.000000 4.910329 7.916622 2.892381 3.989302 3.221441 2.199620 2.218989 1.104059 4.241190 3.483612 5.378568 3.955545 6.175246 4.400697 5.789299 7.524701 8.601537 8.591331 9.875032 9.837097 10.974372 10.959956 3.986855 2.430279 2.969434 2.362917 0.000000 5.571469 6.321928 3.288547 2.847898 3.229142 2.207864 2.225117 1.102586 3.589646 2.648584 4.020814 4.613171 4.705655 5.187581 6.699565 5.941293 7.005912 7.089725 8.226946 8.349759 9.333200 9.390256 4.236492 2.803892 2.379727 2.975977 1.792926 0.000000 4.462089 5.040094 3.408138 2.122204 2.182402 3.826092 2.886910 3.863683 1.105308 3.414148 2.746413 4.343047 2.730827 5.664325 6.801497 4.211833 5.012290 4.805585 6.390711 6.047302 7.368252 7.223855 2.523857 4.905267 2.584359 3.699874 4.861699 4.079873 0.000000 3.321215 5.270241 2.688963 2.173945 2.179667 3.360051 3.523606 4.097544 1.118509 2.855747 2.783522 3.205790 3.503198 4.390878 5.395252 4.808471 5.893637 6.022262 7.133401 7.324670 8.260251 8.345990 2.501082 4.253925 3.738751 4.331922 5.039125 4.533451 1.797446 0.000000 4.211528 5.157157 2.687589 2.175196 3.358841 2.180887 4.099394 3.525761 2.857382 1.120597 2.753063 3.272965 4.245679 3.499843 4.816535 5.252338 6.689715 7.249583 7.731344 8.658869 9.063741 9.477034 4.231559 2.513594 4.544645 5.035663 4.336072 3.734986 3.873108 2.789782 0.000000 5.489181 4.838745 3.415374 2.113120 3.828388 2.194828 3.873451 2.897523 3.411018 1.106631 2.680683 4.428071 4.000805 4.645536 6.122401 4.928185 6.325577 6.889565 7.346644 8.276938 8.659158 9.072362 4.899975 2.519066 4.094780 4.870340 3.711030 2.587711 4.210033 3.866921 1.798148 0.000000 6.521883 2.532939 4.781723 2.107152 4.597672 4.040255 4.848914 4.499568 3.421202 2.569176 1.104763 5.775978 2.158378 6.318304 7.668380 2.684184 4.145802 4.938184 5.078719 6.318802 6.427377 6.958644 5.529340 4.676091 4.607626 5.952352 5.523603 4.026011 3.761335 3.752811 2.890216 2.320080 0.000000 5.633367 2.881881 4.451629 2.166011 4.198818 4.250966 4.985070 5.011546 2.768826 2.849041 1.118339 5.160661 2.182227 5.859144 7.001674 2.873592 4.265596 4.963908 5.249896 6.339138 6.563270 7.030667 4.890875 4.974662 4.869314 6.038255 6.073042 4.901654 3.117741 2.592342 2.691170 3.224796 1.777455 0.000000 6.977204 3.132021 5.328796 2.647109 4.424951 4.928380 4.342370 4.685729 3.280757 3.966312 2.166726 6.510333 1.109690 7.509795 8.859722 2.164454 2.894854 2.969384 4.229409 4.315841 5.261643 5.298845 5.135591 5.884167 3.574994 5.310940 5.731985 4.176925 2.829243 3.995550 4.646682 4.046619 2.573258 3.089117 0.000000 6.411431 3.177392 5.290706 2.882221 4.316820 5.314280 4.798471 5.423399 2.886002 4.297993 2.200259 6.213012 1.107610 7.330970 8.489400 2.158354 2.826284 2.869847 4.165604 4.208818 5.178182 5.197626 4.764369 6.311656 4.212296 5.724104 6.510804 5.232084 2.257946 3.167083 4.635091 4.717846 3.088561 2.502150 1.773118 0.000000 3.207718 9.010575 2.719327 5.178784 4.164479 2.945034 4.650662 3.982954 5.077069 4.075634 6.377891 2.173764 7.660246 1.108736 2.186087 8.928785 10.257967 10.519402 11.441005 11.882474 12.703226 12.907366 4.543113 2.311636 5.693567 4.819870 3.821230 4.861883 6.102016 5.065142 3.912677 4.663433 6.612420 6.429809 7.764754 7.822006 0.000000 3.159185 7.916162 2.782751 4.568286 4.184316 2.978153 5.052334 4.446653 4.567520 3.423852 5.468618 2.168731 6.872723 1.109508 2.184372 7.987292 9.383619 9.816897 10.463854 11.206391 11.774758 12.114821 4.648313 2.530050 5.943446 5.535450 4.694384 5.150776 5.660571 4.264088 2.805019 4.068050 5.691802 5.267516 7.209712 7.042079 1.772896 0.000000 3.920514 10.351689 4.652458 6.963580 6.017063 5.167842 6.883232 6.409568 6.693658 5.895751 7.911916 3.512229 9.263150 2.186646 1.105209 10.409569 11.774041 12.139387 12.866058 13.503346 14.157554 14.454454 6.132233 4.585458 7.901807 7.044999 6.343541 7.267598 7.721554 6.281536 5.301541 6.530305 8.191605 7.628459 9.601691 9.306066 2.532343 2.508869 0.000000 2.826562 10.544117 4.101152 6.790612 5.249627 5.016977 6.124592 5.998138 6.197385 5.990230 7.914320 2.827597 9.085471 2.189753 1.103057 10.385044 11.633351 11.790235 12.837729 13.097492 14.045307 14.167574 5.094938 4.700689 7.173996 6.067368 5.881560 7.006711 7.103622 5.853449 5.602325 6.804202 8.384227 7.723122 9.331983 8.970816 2.540836 3.105334 1.795128 0.000000 2.720677 9.610169 4.118677 6.316489 5.231705 5.025969 6.408120 6.301432 5.754901 5.557184 7.182661 2.792439 8.407427 2.187053 1.102674 9.566128 10.845069 11.137738 11.952421 12.455427 13.186307 13.420005 5.146817 4.812615 7.345774 6.621413 6.472843 7.198918 6.692107 5.140325 4.886052 6.407728 7.667278 6.766541 8.851056 8.268634 3.104588 2.557699 1.796692 1.773054 0.000000 8.366227 4.060556 7.152404 4.759772 5.967642 7.076485 5.996770 6.751130 4.816955 6.203459 4.157105 8.206153 2.640732 9.403057 10.613612 2.803815 2.189346 1.094980 3.448845 2.168262 3.923645 3.435281 6.326523 8.105914 5.083246 6.760489 7.756521 6.355305 3.922138 5.320527 6.750005 6.422965 4.716728 4.682658 2.420475 2.323982 9.773405 9.193242 11.461705 10.998567 10.453988 0.000000 10.622684 2.459928 9.304313 6.478997 8.651911 8.843663 8.899259 9.019271 7.189446 7.430374 5.088570 10.222327 4.197273 10.972835 12.161784 2.673580 2.164008 3.432471 1.095159 3.921200 2.189495 3.449026 9.279622 9.585498 8.218159 9.914190 10.074932 8.408185 6.813647 7.327633 7.596679 7.224313 4.930072 5.163031 4.652764 4.612185 11.423500 10.340284 12.749574 12.873323 11.903991 4.340542 0.000000 10.653221 5.836651 9.572515 7.252001 8.307647 9.535902 8.251103 9.091897 7.236575 8.690524 6.588153 10.601159 5.050943 11.851964 13.021246 4.739449 3.449280 2.176156 3.921791 1.095436 3.443469 2.179137 8.534430 10.571322 7.262056 8.881749 10.040137 8.650200 6.263895 7.684459 9.230108 8.857799 7.051130 7.028250 4.818868 4.708307 12.228053 11.668735 13.899830 13.360685 12.815884 2.493578 5.016618 0.000000 12.531099 4.885569 11.299841 8.507590 10.431089 10.940883 10.576268 10.910168 9.017835 9.633999 7.239343 12.257392 6.037032 13.162374 14.341442 4.686561 3.449396 3.924143 2.174136 3.443338 1.095417 2.181016 10.930352 11.774312 9.741790 11.491103 11.950142 10.280496 8.406984 9.215149 9.895889 9.484325 7.223442 7.384256 6.268689 6.189649 13.613634 12.622834 15.010403 14.971689 14.053286 5.019052 2.528411 4.348277 0.000000 12.534487 6.151579 11.402122 8.806066 10.280660 11.219311 10.300540 10.931357 9.027813 10.139852 7.814035 12.407997 6.348863 13.529303 14.704934 5.438170 3.934465 3.440502 3.439011 2.179766 2.182323 1.095795 10.612423 12.180620 9.344734 11.050801 11.926388 10.372077 8.181275 9.350796 10.560168 10.146287 8.049394 8.111434 6.323917 6.218227 13.949761 13.181004 15.503858 15.174219 14.439954 4.337520 4.358338 2.509325 2.512979 0.000000 C18H24N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:15,14,22,20,21,18,19,7,8,13,11,9,10,17,5,6,16,12,4,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,17.3,18.3,21.1,22.1/rA:46O1O1NNCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s1s3;s11;s12;s14;s2s13;s16;s17;s17;s18;s19;s20s21;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7508922 0.0936910 0.0913346 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= 82344 LenC2= 13266 LenP2D= 41327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.00D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 251 251 251 252 252 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -958.562094851633 -958.577463446381 -0.015368594749 -956.061156611099 2.516306835282 -958.798575829675 -2.737419218575 -958.918557274621 -0.119981444946 -958.973446388892 -0.054889114271 -958.994607397476 -0.021161008584 -958.997095798733 -0.002488401256 -958.997160462558 -0.000064663825 -958.997189960768 -0.000029498210 -958.997193065890 -0.000003105122 -958.997210606829 -0.000017540939 -958.997231762999 -0.000021156170 -958.997233496653 -0.000001733654 -958.997365946977 -0.000132450324 -958.997370782974 -0.000004835997 -958.997369550690 0.000001232283 -958.997370910406 -0.000001359716 -958.997370955576 -0.000000045170 -958.997370956730 -0.000000001154 -958.997370956902 -0.000000000172 -958.997370956946 -0.000000000044 -958.997370956963 -0.000000000017 -958.997370957 23 9.541392490572e+02 -5.691811443682e+03 2.049031465452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237778 IEndB= 237778 NGot= 402653184 MDV= 402504139 LenX= 402504139 LenY= 402431874 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652452 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= 690000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 3.70D+02 1.08D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.07D+02 2.58D+00. 138 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 3.50D-01 6.56D-02. 138 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.02D-04 1.33D-03. 80 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.52D-08 1.35D-05. 3 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.96D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 8.15D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 638 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.019 -15.663 194.482 0.592 -13.320 153.727 408.614 -28.699 388.610 -0.067 -50.869 285.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6169.600S 2017-05-14T17:15:47.000+02:00 -18.75861 -18.71592 -14.01823 -13.99675 -9.99522 -9.98599 -9.94678 -9.93559 -9.92876 -9.92796 -9.92684 -9.92622 -9.92372 -9.92320 -9.92317 -9.92165 -9.91932 -9.91186 -9.90265 -9.89972 -9.89719 -9.87596 -0.95360 -0.93173 -0.87522 -0.83081 -0.79291 -0.72428 -0.71492 -0.70847 -0.69285 -0.68893 -0.68654 -0.63051 -0.60423 -0.59430 -0.57572 -0.56156 -0.54763 -0.53549 -0.52229 -0.50013 -0.47625 -0.46601 -0.45036 -0.43261 -0.43076 -0.42974 -0.41694 -0.41491 -0.40671 -0.40361 -0.39746 -0.38977 -0.38879 -0.38204 -0.36940 -0.36675 -0.35963 -0.35329 -0.34688 -0.33906 -0.33160 -0.32697 -0.32372 -0.32190 -0.31548 -0.31151 -0.30906 -0.30529 -0.30166 -0.29604 -0.29384 -0.28604 -0.28076 -0.24418 -0.24080 -0.20890 -0.19639 -0.18728 -0.17120 -0.10089 -0.05309 -0.01387 -0.01018 0.06475 0.07267 0.07401 0.08360 0.08928 0.09118 0.09484 0.09846 0.10155 0.10567 0.11096 0.11875 0.12097 0.12572 0.12907 0.13173 0.13742 0.13959 0.14482 0.15226 0.15315 0.15750 0.16675 0.17138 0.17606 0.17793 0.18205 0.19079 0.19359 0.19802 0.19839 0.19901 0.20322 0.20944 0.21129 0.21327 0.21973 0.23087 0.23899 0.24347 0.25305 0.25640 0.25871 0.26146 0.27093 0.27252 0.27599 0.27879 0.28546 0.29046 0.29608 0.30099 0.30401 0.30654 0.31403 0.31662 0.32720 0.33394 0.33848 0.34427 0.35300 0.35588 0.35905 0.36193 0.36936 0.37567 0.37891 0.38281 0.38849 0.39527 0.39681 0.39974 0.40737 0.41518 0.42162 0.43148 0.43300 0.43967 0.44571 0.45619 0.46199 0.46698 0.47336 0.47737 0.47940 0.49559 0.50753 0.51853 0.52534 0.52705 0.54484 0.55628 0.57345 0.58934 0.59529 0.60838 0.61232 0.61922 0.62833 0.65756 0.67005 0.68369 0.71218 0.72108 0.73548 0.75267 0.78299 0.79823 0.79992 0.81467 0.82373 0.84759 0.86608 0.87670 0.88642 0.89681 0.90598 0.91014 0.91476 0.93770 0.95057 0.95455 0.96452 0.96971 0.98526 0.99462 1.02179 1.03080 1.03732 1.04668 1.05260 1.05760 1.06904 1.08103 1.09564 1.09691 1.10205 1.12016 1.12866 1.14428 1.15494 1.16365 1.17301 1.19612 1.21103 1.22344 1.24283 1.26078 1.27042 1.29924 1.32900 1.33292 1.36650 1.41615 1.44962 1.47565 1.49454 1.56140 1.61256 1.66539 1.71087 22.31068 22.41897 22.48867 22.49513 22.53885 22.56306 22.57020 22.58068 22.59225 22.60206 22.63925 22.66113 22.66276 22.66684 22.67977 22.68145 22.69238 22.76266 31.52302 31.55009 41.53854 41.57752 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 O O N N 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 -0.291435 -0.223459 -0.145272 -0.085509 -0.154975 -0.146175 -0.439408 -0.442943 -0.377623 -0.390730 -0.345635 0.205745 -0.538982 -0.472824 -0.674347 0.116093 0.280863 -0.339311 -0.344721 -0.248772 -0.230789 -0.223000 0.282153 0.241336 0.209342 0.228867 0.226374 0.216806 0.213148 0.215365 0.193555 0.226468 0.236263 0.198616 0.248901 0.243637 0.222017 0.221266 0.202120 0.228289 0.234194 0.246015 0.278215 0.231436 0.234380 0.234448 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 O O N N C C C C C C C C C C C C C C C C C C -0.291435 -0.223459 -0.145272 -0.085509 0.127178 0.095161 -0.001200 0.000238 0.050890 0.029293 0.089244 0.205745 -0.046443 -0.029541 -0.009744 0.116093 0.280863 -0.093297 -0.066506 -0.017336 0.003591 0.011448 0.00000 -1.06689620e+00 6.71765709e-01 9.93733765e-01 2.81018585e+02 -1.56629481e+01 1.94481885e+02 5.91604728e-01 -1.33203867e+01 1.53727375e+02 -8.4709 -3.7548 -0.0006 -0.0004 0.0003 4.3773 16.5071 20.6751 28.8393 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4567 17.8364 28.6991 42.9134 44.9374 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