Gaussian 09 GINC-KIMIK2123 CBGUSER 000050995 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.23139999999984 0 1 AuxInfo=1/0/N:8,21,22,19,20,17,18,15,16,13,14,3,5,6,4,2,11,12,9,10,7,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:45NCCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s6;s1;s7;s7;s9;s10;s11;s12s13;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30061.inp" -scrdir="/scratch/" chk=000050995.chk nprocshared=8 mem=31GB #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 000050995 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 4 5 8 3 4 6 23 5 24 25 26 27 28 29 7 30 9 10 31 32 33 11 15 12 16 13 17 14 18 14 34 35 36 37 19 38 20 39 21 40 22 41 21 42 22 43 44 45 1.4639 1.4628 1.4554 1.5344 1.5279 1.4924 1.09 1.5248 1.0958 1.097 1.0986 1.0958 1.0946 1.0977 1.3475 1.0885 1.4869 1.4781 1.0954 1.096 1.0954 1.4125 1.4127 1.4046 1.4033 1.5186 1.413 1.5073 1.4022 1.5293 1.0989 1.0985 1.0976 1.0974 1.3945 1.0888 1.3946 1.0879 1.3932 1.0888 1.3948 1.0872 1.386 1.0858 1.3924 1.086 1.0858 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 4 4 5 3 3 3 4 4 6 2 2 2 5 5 24 1 1 1 2 2 26 1 1 1 3 3 28 2 2 7 6 6 9 1 1 1 31 31 32 7 7 11 7 7 12 9 9 13 10 10 14 11 11 11 14 14 34 12 12 12 13 13 36 9 9 19 10 10 20 11 11 21 12 12 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 5 8 8 4 6 23 6 23 23 5 24 25 24 25 25 2 26 27 26 27 27 3 28 29 28 29 29 7 30 30 9 10 10 31 32 33 32 33 33 11 15 15 12 16 16 13 17 17 14 18 18 14 34 35 34 35 35 13 36 37 36 37 37 19 38 38 20 39 39 21 40 40 22 41 41 21 42 42 22 43 43 19 44 44 20 45 45 104.9865 112.4425 112.4299 104.5086 113.7176 106.1978 112.5627 103.6171 115.1749 105.2222 113.2661 109.6968 110.7488 110.5669 107.3686 102.3146 111.4492 111.7026 111.4444 111.5855 108.318 103.51 112.0536 111.6819 111.5648 109.4896 108.4918 123.7057 115.927 120.3615 119.4597 116.5218 123.8444 110.3507 112.5168 110.3598 108.2333 106.9498 108.2381 123.1152 118.1571 118.6794 119.4391 120.8619 119.6981 126.1125 118.5711 115.2855 120.1372 119.4009 120.4612 119.0579 107.3388 107.4926 106.3413 109.1936 106.8053 111.8613 109.3121 110.0015 108.4334 111.2983 105.7194 121.6125 120.7049 117.6779 120.3388 120.9894 118.6556 121.7739 119.8887 118.3369 120.5064 120.4611 119.0322 119.7434 120.0481 120.2064 120.0116 119.9698 120.0177 119.611 120.1221 120.2643 120.0432 119.9561 120.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 4 4 4 6 6 6 23 23 23 3 3 3 6 6 6 23 23 23 3 3 4 4 23 23 2 2 2 24 24 24 25 25 25 2 2 30 30 6 6 10 10 6 6 9 9 7 7 15 15 7 7 11 11 7 7 16 16 7 7 12 12 9 9 9 17 17 17 9 9 13 13 10 10 10 18 18 18 10 10 14 14 11 11 11 34 34 34 35 35 35 9 9 38 38 10 10 39 39 11 11 40 40 12 12 41 41 15 15 42 42 16 16 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 13 13 17 17 17 17 14 14 14 14 14 14 18 18 18 18 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 2 26 27 2 26 27 3 28 29 3 28 29 31 32 33 31 32 33 5 24 25 5 24 25 5 24 25 1 26 27 1 26 27 1 26 27 7 30 7 30 7 30 1 28 29 1 28 29 1 28 29 9 10 9 10 11 15 11 15 12 16 12 16 13 17 13 17 19 38 19 38 14 18 14 18 20 39 20 39 14 34 35 14 34 35 21 40 21 40 13 36 37 13 36 37 22 41 22 41 12 36 37 12 36 37 12 36 37 21 42 21 42 22 43 22 43 19 44 19 44 20 45 20 45 17 44 17 44 18 45 18 45 44.3416 -74.8559 163.8247 166.8839 47.6864 -73.633 -41.0197 -161.3636 76.6763 -163.5702 76.0859 -45.8742 61.9731 -59.0258 179.9626 -179.7864 59.2146 -61.797 5.374 -115.7338 124.3284 128.5071 7.3992 -112.5385 -103.7983 135.0938 15.156 -29.6273 89.5736 -149.1924 -153.506 -34.3051 86.929 81.4215 -159.3776 -38.1436 120.5045 -58.6232 -120.8846 59.9877 -2.395 178.4773 20.9232 141.5991 -98.2922 143.6643 -95.6598 24.4489 -97.4476 23.2283 143.337 -179.9929 4.6169 -0.9021 -176.2923 -133.7552 48.8097 41.2778 -136.1573 115.0471 -65.2921 -60.1198 119.541 -0.0844 -177.9575 177.3379 -0.5351 178.5837 -0.6066 1.0324 -178.1579 0.3317 -179.9729 -179.333 0.3623 179.9916 -1.4904 -0.3485 178.1695 17.8971 138.6053 -106.8146 -164.1688 -43.4605 71.1195 -0.3099 179.4398 -178.4096 1.3401 68.135 -171.7582 -56.0961 -111.5571 8.5497 124.2119 -0.1408 -179.9346 179.5535 -0.2403 -69.3467 170.0338 54.1561 169.4417 48.8222 -67.0554 54.5382 -66.0814 178.041 -0.6673 179.8613 178.5465 -0.9248 0.1082 179.7546 -178.4439 1.2024 0.6882 -179.8911 -179.0651 0.3555 -0.0996 -179.8726 179.6971 -0.0759 -0.1976 -179.6175 179.2729 -0.147 0.1164 179.8893 -179.5298 0.2431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14212 LenP2D= 45209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.37D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00229 0.00715 0.00858 0.00947 0.01116 0.01378 0.01414 0.01464 0.01594 0.01766 0.01772 0.01882 0.01890 0.02038 0.02050 0.02095 0.02109 0.02134 0.02146 0.02171 0.02182 0.02193 0.02205 0.02234 0.02244 0.02571 0.02894 0.03113 0.03448 0.03520 0.04463 0.04805 0.05085 0.05137 0.05234 0.05426 0.05685 0.05981 0.06273 0.06383 0.06701 0.07137 0.07174 0.07555 0.08198 0.08447 0.09112 0.09192 0.09541 0.10197 0.10454 0.12098 0.12793 0.15020 0.15532 0.15842 0.15970 0.15998 0.15998 0.16000 0.16000 0.16002 0.16003 0.16012 0.16020 0.16024 0.16086 0.19634 0.19962 0.20797 0.21604 0.22000 0.22004 0.22606 0.22686 0.23250 0.24172 0.24610 0.24971 0.27467 0.27802 0.28549 0.29556 0.29834 0.30307 0.30842 0.33030 0.33395 0.33807 0.33837 0.33883 0.33940 0.33978 0.34009 0.34037 0.34050 0.34150 0.34165 0.34190 0.34203 0.34283 0.34640 0.34714 0.34942 0.34964 0.35026 0.35078 0.35133 0.35239 0.35271 0.35290 0.35303 0.36058 0.36834 0.37565 0.39144 0.40787 0.41360 0.41694 0.43585 0.44761 0.45521 0.45883 0.45982 0.46672 0.47223 0.48324 0.60007 RFO step: Lambda=-3.78450110D-09. 1 2 0.00061940 0.00000036 0.00000046 0.00000037 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 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 2.79494 2.80728 2.77519 2.98178 2.93354 2.85045 2.08381 2.94118 2.08807 2.08533 2.12333 2.08716 2.08875 2.11866 2.59108 2.08214 2.84506 2.83607 2.08772 2.11878 2.08822 2.70500 2.69836 2.69071 2.67954 2.89775 2.68635 2.86600 2.67396 2.92632 2.09447 2.09746 2.08995 2.09303 2.65964 2.07026 2.66980 2.07131 2.66078 2.07477 2.67201 2.07325 2.67116 2.07050 2.67070 2.07060 2.07048 2.07087 1.84129 2.01650 2.00445 1.79168 1.98230 1.89321 1.97601 1.88496 1.92835 1.84011 1.93640 1.91931 1.93528 1.95726 1.87639 1.79729 1.96017 1.93640 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0.00000 0.00002 0.00003 0.00011 0.00011 0.00012 0.00010 0.00010 0.00011 0.00012 0.00012 0.00013 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00001 -0.00005 -0.00004 -0.00003 -0.00004 0.00001 0.00010 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00010 0.00004 -0.00009 0.00002 0.00000 0.00004 -0.00006 0.00007 0.00001 -0.00011 0.00009 -0.00008 0.00011 -0.00002 -0.00007 0.00007 0.00001 -0.00002 0.00000 0.00001 0.00006 -0.00002 0.00004 0.00000 -0.00003 -0.00004 0.00005 -0.00003 -0.00002 0.00000 -0.00004 0.00004 0.00002 0.00002 0.00002 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-0.00006 0.00008 0.00006 0.00003 0.00001 0.00004 0.00009 -0.00003 0.00002 -0.00008 -0.00011 -0.00001 -0.00004 -0.00007 -0.00007 -0.00009 0.00006 0.00006 0.00004 0.00005 0.00005 -0.00007 -0.00006 -0.00010 -0.00010 -0.00014 -0.00015 -0.00016 -0.00019 -0.00001 0.00000 0.00004 0.00005 0.00010 0.00010 0.00012 0.00009 0.00010 0.00011 0.00010 0.00011 0.00013 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 2.79490 2.80727 2.77514 2.98174 2.93351 2.85041 2.08382 2.94128 2.08807 2.08533 2.12334 2.08717 2.08877 2.11867 2.59109 2.08216 2.84507 2.83606 2.08773 2.11880 2.08823 2.70500 2.69835 2.69072 2.67953 2.89775 2.68634 2.86599 2.67397 2.92631 2.09448 2.09746 2.08996 2.09304 2.65965 2.07026 2.66981 2.07131 2.66079 2.07477 2.67201 2.07325 2.67116 2.07051 2.67070 2.07060 2.07048 2.07087 1.84146 2.01661 2.00450 1.79159 1.98233 1.89321 1.97604 1.88491 1.92842 1.84012 1.93628 1.91940 1.93520 1.95737 1.87638 1.79722 1.96024 1.93641 1.91991 1.96622 1.88444 1.82482 1.92631 1.94313 1.97562 1.91708 1.87788 2.22726 2.00294 2.05240 2.09101 2.12416 2.06684 1.91830 1.97630 1.91640 1.88589 1.88192 1.88230 2.17654 2.04316 2.06335 2.09306 2.10688 2.08325 2.19979 2.06893 2.01439 2.07348 2.08357 2.12589 2.05975 1.87774 1.88991 1.89147 1.88608 1.84808 1.95139 1.91882 1.92356 1.89127 1.90571 1.87103 2.13554 2.06360 2.08351 2.10991 2.07616 2.09695 2.13860 2.06315 2.08141 2.11174 2.07990 2.09154 2.08219 2.09623 2.10465 2.08983 2.09424 2.09912 2.07771 2.09944 2.10603 2.08807 2.09675 2.09837 0.78372 -1.28090 2.89140 3.01810 0.95349 -1.15740 -0.62157 -2.75151 1.44744 -2.86319 1.29006 -0.79418 1.02364 -1.08722 3.09107 -3.10892 1.06341 -1.04149 0.24053 -1.85560 2.35406 2.38037 0.28424 -1.78929 -1.75146 2.43560 0.36207 -0.61349 1.47917 -2.70066 -2.75756 -0.66490 1.43846 1.38456 -2.80597 -0.70261 1.99265 -1.18679 -2.25605 0.84770 -0.13931 2.96444 0.21474 2.31201 -1.87189 2.31158 -1.87434 0.22495 -1.87384 0.22343 2.32272 -3.12658 -0.03787 0.05379 -3.14069 -2.41104 0.74915 0.78171 -2.34129 2.07292 -1.07083 -1.12084 2.01859 0.02422 -3.13089 -3.13616 -0.00809 3.13509 0.02887 0.01085 -3.09537 0.02676 -3.13852 -3.11270 0.00520 -3.14050 -0.01852 -0.00105 3.12093 0.20671 2.35172 -1.94132 -2.92174 -0.77672 1.21342 0.00276 -3.13207 3.13225 -0.00258 1.23765 -2.94409 -0.88534 -1.87965 0.22179 2.28054 -0.00520 3.13132 3.11197 -0.03470 -1.17243 2.99330 0.96082 2.97269 0.85523 -1.17725 0.97753 -1.13993 3.11078 -0.00779 -3.13302 3.09804 -0.02718 -0.00321 3.13640 -3.12495 0.01466 0.00039 3.13807 3.13516 -0.01034 0.00096 -3.14069 -3.13553 0.00600 0.00200 -3.13567 3.12714 -0.01052 0.00325 -3.13828 -3.13635 0.00530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.004878 0.000619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.958218e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 4 5 8 3 4 6 23 5 24 25 26 27 28 29 7 30 9 10 31 32 33 11 15 12 16 13 17 14 18 14 34 35 36 37 19 38 20 39 21 40 22 41 21 42 22 43 44 45 1.479 1.4855 1.4686 1.5779 1.5524 1.5084 1.1027 1.5564 1.105 1.1035 1.1236 1.1045 1.1053 1.1211 1.3711 1.1018 1.5055 1.5008 1.1048 1.1212 1.105 1.4314 1.4279 1.4239 1.418 1.5334 1.4216 1.5166 1.415 1.5485 1.1083 1.1099 1.106 1.1076 1.4074 1.0955 1.4128 1.0961 1.408 1.0979 1.414 1.0971 1.4135 1.0957 1.4133 1.0957 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 3 4 4 6 2 2 2 5 5 24 1 1 1 2 2 26 1 1 1 3 3 28 2 2 7 6 6 9 1 1 1 31 31 32 7 7 11 7 7 12 9 9 13 10 10 14 11 11 11 14 14 34 12 12 12 13 13 36 9 9 19 10 10 20 11 11 21 12 12 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 5 8 8 4 6 23 6 23 23 5 24 25 24 25 25 2 26 27 26 27 27 3 28 29 28 29 29 7 30 30 9 10 10 31 32 33 32 33 33 11 15 15 12 16 16 13 17 17 14 18 18 14 34 35 34 35 35 13 36 37 36 37 37 19 38 38 20 39 39 21 40 40 22 41 41 21 42 42 22 43 43 19 44 44 20 45 45 105.498 115.5372 114.8467 102.6559 113.5776 108.4732 113.2169 108.0005 110.4862 105.4304 110.9474 109.9685 110.8836 112.143 107.5093 102.9774 112.3096 110.9474 110.0041 112.6564 107.9699 104.5511 110.3707 111.331 113.1951 109.8426 107.5972 127.6098 114.7619 117.5953 119.8062 121.7073 118.419 109.9095 113.2326 109.8004 108.0544 107.8271 107.8495 124.7074 117.0632 118.2211 119.9245 120.7142 119.3612 126.0393 118.5406 115.4161 118.8007 119.3797 121.8051 118.0123 107.5867 108.2849 108.3742 108.0644 105.8877 111.8032 109.942 110.2129 108.363 109.1887 107.2027 122.3579 118.2352 119.3762 120.8887 118.955 120.1467 122.5333 118.2096 119.256 120.9935 119.1695 119.8364 119.3006 120.1052 120.5874 119.7384 119.9912 120.2703 119.044 120.2893 120.6663 119.6376 120.1347 120.2277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 4 4 4 6 6 6 23 23 23 3 3 3 6 6 6 23 23 23 3 3 4 4 23 23 2 2 2 24 24 24 25 25 25 2 2 30 30 6 6 10 10 6 6 9 9 7 7 15 15 7 7 11 11 7 7 16 16 7 7 12 12 9 9 9 17 17 17 9 9 13 13 10 10 10 18 18 18 10 10 14 14 11 11 11 34 34 34 35 35 35 9 9 38 38 10 10 39 39 11 11 40 40 12 12 41 41 15 15 42 42 16 16 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 13 13 17 17 17 17 14 14 14 14 14 14 18 18 18 18 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 2 26 27 2 26 27 3 28 29 3 28 29 31 32 33 31 32 33 5 24 25 5 24 25 5 24 25 1 26 27 1 26 27 1 26 27 7 30 7 30 7 30 1 28 29 1 28 29 1 28 29 9 10 9 10 11 15 11 15 12 16 12 16 13 17 13 17 19 38 19 38 14 18 14 18 20 39 20 39 14 34 35 14 34 35 21 40 21 40 13 36 37 13 36 37 22 41 22 41 12 36 37 12 36 37 12 36 37 21 42 21 42 22 43 22 43 19 44 19 44 20 45 20 45 17 44 17 44 18 45 18 44.9086 -73.3868 165.6721 172.9143 54.6188 -66.3223 -35.6618 -157.6972 82.8826 -164.08 73.8845 -45.5356 58.6586 -62.2844 177.1132 -178.1404 60.9167 -59.6857 13.7145 -106.3935 134.8 136.3185 16.2104 -102.5961 -100.424 139.4679 20.6615 -35.1124 84.7864 -154.7001 -157.9593 -38.0605 82.453 79.3709 -160.7304 -40.2168 114.175 -67.9856 -129.2532 48.5862 -7.9734 169.866 12.3757 132.5399 -107.1753 132.5258 -107.3101 12.9747 -107.2811 12.883 133.1678 -179.1298 -2.1635 3.084 -179.9497 -138.1472 42.9214 44.7873 -134.1441 118.7749 -61.3525 -64.2182 115.6544 1.3868 -179.3802 -179.6931 -0.4602 179.6229 1.6505 0.6198 -177.3526 1.531 -179.8291 -178.3433 0.2966 -179.9328 -1.055 -0.0595 178.8183 11.8474 134.7475 -111.2248 -167.4066 -44.5065 69.5212 0.1554 -179.4576 179.4688 -0.1443 70.9179 -168.678 -50.7181 -107.6875 12.7166 130.6765 -0.2972 179.4115 178.3003 -1.991 -67.1806 171.4976 55.044 170.3173 48.9955 -67.4581 56.0025 -65.3193 178.2271 -0.4468 -179.5073 177.5032 -1.5573 -0.1831 179.7033 -179.0476 0.8388 0.023 179.7996 179.6322 -0.5912 0.0554 -179.9479 -179.6513 0.3453 0.1156 -179.6602 179.1714 -0.6043 0.1851 -179.8116 -179.701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.23139999999984 AuxInfo=1/0/N:8,21,22,19,20,17,18,15,16,13,14,3,5,6,4,2,11,12,9,10,7,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:45NCCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s6;s1;s7;s7;s9;s10;s11;s12s13;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330568 0.000000 2.346708 1.534422 0.000000 1.463925 1.527872 2.421468 0.000000 1.462776 2.430695 1.524848 2.321698 0.000000 3.646138 1.492388 2.534530 2.512249 3.600235 0.000000 4.773215 2.504966 3.604611 3.586010 4.821625 1.347491 0.000000 1.455446 3.667431 3.670435 2.426558 2.425424 4.815484 5.984324 0.000000 6.060867 3.857809 4.824320 4.800712 6.022944 2.448991 1.486942 7.170185 0.000000 4.964751 2.838728 3.994907 3.922217 5.212218 2.404021 1.478109 6.251345 2.616096 0.000000 7.080969 4.959206 6.095954 5.723719 7.233587 3.637374 2.549739 8.114861 1.412526 3.197128 0.000000 5.678402 3.833412 5.169115 4.544353 6.209524 3.445700 2.489721 6.818653 3.239764 1.404636 3.226005 0.000000 7.263460 5.294773 6.630519 5.886821 7.682536 4.249341 3.119960 8.251638 2.613404 3.153562 1.518606 2.515363 0.000000 6.211521 4.479175 5.939320 4.882031 6.844064 3.799885 2.887930 7.158289 3.123764 2.524032 2.626922 1.507255 1.529266 0.000000 6.561933 4.429726 5.025260 5.432186 6.232373 2.989080 2.487809 7.644513 1.412692 3.758372 2.430269 4.591883 3.871972 4.528772 0.000000 4.998103 3.037226 3.766718 4.314989 5.069417 3.086887 2.506442 6.398149 3.687915 1.403335 4.418091 2.428067 4.435035 3.810941 4.554764 0.000000 8.322953 6.215043 7.241569 6.963440 8.380907 4.804466 3.820150 9.308367 2.429148 4.556985 1.412974 4.575515 2.477031 3.861728 2.766265 5.690977 0.000000 6.322801 4.728056 5.958017 5.386383 6.945405 4.647887 3.774064 7.453634 4.567894 2.423381 4.462522 1.402154 3.536383 2.525996 5.881125 2.788243 5.724553 0.000000 7.882853 5.802783 6.373234 6.722051 7.536864 4.341591 3.786527 8.895994 2.450642 4.966333 2.822099 5.615009 4.334089 5.330519 1.394519 5.799036 2.402143 6.877525 0.000000 5.723667 4.113225 4.799452 5.195516 5.953648 4.389058 3.785048 7.073117 4.892812 2.427183 5.382025 2.803705 5.077633 4.310931 5.849766 1.394566 6.643473 2.414322 7.024664 0.000000 8.675865 6.572452 7.365050 7.395513 8.516750 5.093215 4.307518 9.657326 2.822682 5.291670 2.451646 5.609160 3.788506 5.061142 2.404916 6.282989 1.393178 6.811993 1.386037 7.371046 0.000000 6.343264 4.844431 5.802501 5.672188 6.833058 5.028826 4.277941 7.570619 5.250572 2.799857 5.400516 2.428405 4.712392 3.810034 6.413584 2.413722 6.658218 1.394815 7.495167 1.392398 7.602459 0.000000 2.666841 1.089994 2.115572 2.075245 3.001264 2.190718 2.707514 4.050257 4.186955 2.429753 5.142511 3.320584 5.230681 4.246774 4.961587 2.349374 6.486969 3.954793 6.342506 3.191310 6.998812 3.902836 0.000000 3.241199 2.209896 1.095825 3.164989 2.170241 2.597034 3.655931 4.413279 4.619346 4.343786 5.986886 5.621812 6.757287 6.299381 4.512440 4.188693 6.982631 6.541354 5.782130 5.365946 6.903906 6.433799 2.959853 0.000000 2.920220 2.166197 1.096967 3.194915 2.168812 3.207408 3.997836 4.289323 5.285848 4.057845 6.531302 5.261637 6.985951 6.264003 5.532377 3.448076 7.710091 5.840121 6.890700 4.290749 7.870141 5.431300 2.225210 1.766877 0.000000 2.127477 2.183711 2.929827 1.098585 2.705988 2.622481 3.794478 2.620261 4.747823 4.466895 5.656392 5.067796 5.965815 5.127232 5.228239 5.060081 6.766291 6.076200 6.410563 6.068613 7.094532 6.516778 2.995765 3.362336 3.898223 0.000000 2.128419 2.183335 3.347542 1.095772 3.293511 3.009180 3.775453 2.820231 4.989863 3.837123 5.683123 4.122312 5.564460 4.367486 5.853445 4.355100 6.979277 4.838135 7.110172 5.037980 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1.121210 7.477590 7.140789 8.563618 7.899451 8.958004 8.067313 7.646663 7.409007 9.603231 8.794325 8.802822 8.365211 9.728728 9.013371 4.774375 4.530800 4.946253 2.654435 3.298295 3.355921 2.553622 4.964162 1.801507 0.000000 2.115950 4.483581 4.196828 3.433121 2.751358 5.807269 7.023437 1.105037 8.275291 7.388693 9.380125 8.131101 9.630045 8.558788 8.578463 7.375695 10.554118 8.778820 9.853049 8.094904 10.784173 8.769004 4.771777 4.919080 4.714264 3.796511 3.799455 2.699720 2.974973 5.934400 1.785814 1.799377 0.000000 8.206888 6.246588 7.613083 6.803823 8.691652 5.111492 4.068213 9.194387 3.394777 4.213858 2.146361 3.473739 1.108348 2.169899 4.525854 5.537941 2.640552 4.406725 4.784008 6.164896 4.006147 5.689640 6.172996 7.674403 7.952035 6.838307 6.437818 9.600513 9.087562 5.386579 9.026947 9.388163 10.176232 0.000000 8.371221 6.199748 7.410604 7.099966 8.677867 5.126832 3.825181 9.547904 3.279151 3.498334 2.156687 2.732518 1.109926 2.166992 4.462455 4.562815 2.832196 3.376686 4.829835 4.975571 4.160245 4.476858 5.947516 7.483999 7.511575 7.323035 6.855966 9.466678 9.196993 5.638008 9.489180 9.867717 10.428575 1.770283 0.000000 7.264167 5.539284 7.005740 6.046277 7.961999 4.921282 3.984011 8.260167 4.201759 3.440484 3.548895 2.160425 2.167994 1.105955 5.613594 4.608633 4.645471 2.656170 6.359914 4.862452 5.952681 4.065090 5.082382 7.404565 7.176205 6.447611 5.458110 8.718677 8.606083 5.585546 7.954623 8.717631 9.134204 2.409429 2.512553 0.000000 5.849512 4.113994 5.632012 4.507446 6.523300 3.386852 2.713134 6.821014 3.071388 2.771023 2.869792 2.165096 2.179951 1.107583 4.410450 4.134269 4.127374 3.339458 5.316624 4.856756 5.202373 4.539887 3.924718 5.959653 6.007763 4.762351 4.011704 7.389905 7.046963 3.925402 6.602263 7.153243 7.767701 2.544294 3.083374 1.781694 0.000000 6.012701 3.996625 4.268265 5.001045 5.531436 2.700667 2.658043 7.163044 2.172384 3.930216 3.440208 5.032909 4.804706 5.197196 1.095533 4.448911 3.880861 6.270025 2.166504 5.817432 3.425471 6.607898 4.668062 3.566139 4.725723 4.704121 5.617242 6.402610 5.510108 2.309627 7.678312 7.055116 7.951386 5.485398 5.361120 6.298503 4.973044 0.000000 5.132502 3.113560 3.270430 4.645536 4.736320 3.063655 2.735329 6.600549 3.818938 2.171833 4.819783 3.441641 5.198353 4.701561 4.349463 1.096091 5.977889 3.909274 5.617751 2.180101 6.332975 3.439301 2.747273 3.489706 2.734229 5.257516 5.083459 5.112813 5.470945 3.979783 7.038371 7.110971 7.074060 6.262046 5.352717 5.568925 4.864116 4.045262 0.000000 9.387540 7.236867 8.310405 7.993986 9.543760 5.824416 4.762488 10.445806 3.440666 5.246795 2.168357 5.008947 2.631992 4.157260 3.883781 6.378000 1.097920 5.989414 3.425385 7.171667 2.167709 7.003254 7.390989 8.052074 8.652249 7.825061 7.918838 10.478447 9.760366 5.823796 10.484705 10.474747 11.422982 2.427320 2.755940 4.679885 4.507037 4.978762 6.828669 0.000000 7.668744 5.960113 7.169183 6.774066 8.217268 5.693354 4.702251 8.823070 5.280348 3.442029 4.915322 2.172365 3.746531 2.769150 6.652338 3.910401 6.078086 1.097116 7.546663 3.438209 7.298479 2.178662 5.153917 7.709536 6.969184 7.472033 6.296267 8.724927 9.071148 6.635234 8.600594 9.501381 9.491481 4.395379 3.469427 2.407784 3.618789 7.156255 5.006377 6.189598 0.000000 8.360605 6.411358 6.734761 7.252771 7.913362 5.007679 4.676718 9.387847 3.470574 5.851217 3.954528 6.639473 5.481582 6.443242 2.174459 6.511101 3.431292 7.864909 1.095663 7.758563 2.185103 8.366555 7.063338 5.951178 7.198302 6.769852 7.760203 8.807864 7.735694 4.457553 9.850839 9.126947 10.233480 5.854309 5.899776 7.445965 6.345231 2.494543 6.236462 4.338900 8.587940 0.000000 6.636814 5.030586 5.265830 6.364579 6.464119 5.264066 4.713877 8.036810 5.740955 3.452330 6.316689 3.937221 6.168386 5.453218 6.538710 2.178120 7.500180 3.439939 7.691109 1.095714 8.125223 2.181538 4.206682 5.757726 4.463124 7.215953 6.519295 6.552248 7.403820 6.299556 8.302192 8.786810 8.344396 7.232036 5.976252 5.940405 5.932069 6.431586 2.511025 8.114591 4.347484 8.403463 0.000000 9.818845 7.723560 8.439646 8.512673 9.665770 6.217056 5.461191 10.846527 3.959114 6.353707 3.467777 6.630349 4.674943 6.050263 3.433585 7.278043 2.176961 7.751569 2.185931 8.311017 1.095651 8.525311 8.161775 7.869347 8.860746 8.112768 8.727331 10.611304 9.638791 5.869715 11.095144 10.673372 11.791558 4.692244 4.904021 6.815676 6.170938 4.338653 7.364052 2.497248 8.196443 2.529892 9.108983 0.000000 7.772234 6.189657 6.943596 7.263402 8.030407 6.268738 5.438424 9.048278 6.295641 3.937643 6.352412 3.452490 5.613168 4.741121 7.448471 3.439595 7.538944 2.180826 8.479251 2.181200 8.521049 1.095855 5.222704 7.545015 6.371822 8.140597 7.033526 8.252217 9.009494 7.339214 9.014389 9.859946 9.477088 6.502840 5.229195 4.755084 5.466514 7.673132 4.348526 7.850795 2.509974 9.387189 2.517300 9.457821 0.000000 0.3633195 0.1939426 0.1497055 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= 258 258 258 259 259 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14082 LenP2D= 44604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.87D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -867.184108169237 -867.319091450099 -0.134983280862 -867.531493569860 -0.212402119761 -867.530676326056 0.000817243804 -867.543762690923 -0.013086364866 -867.544919746380 -0.001157055457 -867.544951967373 -0.000032220993 -867.544959166195 -0.000007198822 -867.544680741179 0.000278425016 -867.544681176986 -0.000000435807 -867.544681143426 0.000000033559 -867.544681377551 -0.000000234125 -867.544681387450 -0.000000009899 -867.544681387626 -0.000000000176 -867.544681387766 -0.000000000140 -867.544681387793 -0.000000000027 -867.544681388 16 8.642519401449e+02 -5.480060240111e+03 2.015527694229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.11146749e-02 -2.21825615e-01 -2.38188725e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011616427 0.002694069 -0.007862817 -0.000124267 -0.000088580 -0.007565604 0.002164900 -0.004810712 0.015692389 0.001287749 0.003807263 -0.001244029 0.002515638 0.004492099 0.009463421 0.014290603 -0.001114164 0.006884923 -0.004554781 -0.003026281 -0.007508737 0.009798760 0.010655921 -0.002167219 0.003951687 0.009189359 0.004510529 -0.015375404 -0.001037677 0.005923543 -0.008557956 0.003863404 -0.002315574 -0.002606302 0.004363718 -0.009881348 -0.000467538 -0.004950625 -0.005933757 0.004309387 0.003919570 0.003301954 0.004828934 -0.005465625 0.002628626 -0.000453243 -0.000911512 0.007378340 -0.000390290 0.002877309 -0.003386508 -0.001682134 0.003603740 -0.003957733 0.006792970 -0.010948271 0.008760717 0.006061199 0.002295158 0.010273416 -0.015672776 -0.000192303 -0.004871895 0.000874431 0.013765015 -0.000819995 -0.009118731 0.005200700 0.001670366 -0.004141066 -0.003610220 0.002669357 -0.000339879 0.002622110 0.004383734 -0.004760460 -0.012426784 -0.006131991 0.000279741 0.003156248 -0.004811150 0.007625825 -0.000078614 0.000816741 0.000818000 -0.014439121 -0.003626967 -0.000809088 -0.007424796 -0.001560664 -0.000431025 0.003434319 -0.005402461 -0.003007976 -0.014228005 -0.004572362 0.005816911 -0.000657647 0.002644659 -0.006381563 -0.000821521 -0.003587824 -0.002535881 0.006309922 0.001550823 -0.001553378 0.004538806 -0.003094627 0.001572242 -0.007642322 -0.001820219 0.005954178 0.001884068 0.001873232 0.000167377 -0.005862520 0.002247975 -0.002628023 0.003944495 -0.004500456 -0.002509608 0.002315435 -0.005905202 -0.000474085 -0.005517660 0.004068479 0.003314163 0.002223386 0.005431584 -0.006503418 -0.002671686 -0.000200750 0.001037751 0.006770532 0.000555080 0.015692389 0.005833301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -867.563085422867 -867.563098037962 -0.000012615095 -867.563097852006 0.000000185956 -867.563098161567 -0.000000309561 -867.563098173898 -0.000000012331 -867.563098176257 -0.000000002359 -867.563098176644 -0.000000000387 -867.563098176680 -0.000000000036 -867.563098177 8 8.629037752682e+02 -5.412408714656e+03 1.982514689115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.980500 -9.913031 -9.912372 -9.912002 -9.910770 -9.909938 -9.908859 -9.908415 -9.905457 -9.901910 -9.900902 -9.900722 -9.900416 -9.900245 -9.900142 -9.899331 -9.899159 -9.898199 -9.897414 -9.897378 -9.897368 -9.892034 -0.840835 -0.790041 -0.770269 -0.734222 -0.720649 -0.701920 -0.680629 -0.670022 -0.658152 -0.645486 -0.629987 -0.600995 -0.577966 -0.561354 -0.536801 -0.531114 -0.516641 -0.509134 -0.502825 -0.482409 -0.450815 -0.444991 -0.433957 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.15942 0.83088 0.83732 0.72278 0.91451 1.20046 0.89408 0.07750 0.37692 0.04829 1.17430 0.81398 0.72301 0.62733 0.86507 0.93091 0.83467 0.04913 0.13924 0.00912 1.17433 0.81416 0.72601 0.63687 0.85148 0.91100 0.88461 0.10611 0.20958 0.17206 1.17438 0.81413 0.73286 0.64247 0.78797 0.92351 0.90676 0.05143 0.22552 0.16633 1.17437 0.81422 0.73319 0.61981 0.90663 0.90646 0.80506 0.15226 0.19937 0.07352 1.17444 0.81385 0.75032 0.56649 0.90764 0.91804 0.75730 0.03758 0.19952 0.26541 1.17435 0.81377 0.74535 0.50898 0.90993 0.89747 0.78739 -0.05111 -0.19047 0.24818 1.17428 0.81436 0.73479 0.68211 0.87891 0.90640 0.89498 0.15955 0.20378 0.17680 1.17437 0.81373 0.74904 0.50243 0.89447 0.87262 0.82236 -0.10460 0.00651 0.10720 1.17435 0.81369 0.74840 0.50827 0.81326 0.90032 0.88811 0.16604 -0.12471 -0.07019 1.17441 0.81381 0.75346 0.44727 0.90434 0.85788 0.80686 -0.16037 0.01583 0.10233 1.17440 0.81380 0.75397 0.42772 0.79607 0.91770 0.86665 0.13728 -0.14717 -0.07609 1.17427 0.81414 0.72320 0.65977 0.88022 0.88487 0.90490 0.15256 0.17227 0.18306 1.17423 0.81412 0.71661 0.72171 0.87361 0.92425 0.88664 0.11851 0.23610 0.15718 1.17439 0.81396 0.75281 0.55318 0.92431 0.86334 0.82179 0.15295 0.13051 0.21326 1.17439 0.81394 0.75268 0.55246 0.79525 0.92845 0.88789 0.23761 0.08934 0.16849 1.17438 0.81401 0.75084 0.55095 0.91273 0.87936 0.82391 0.13234 0.10345 0.22593 1.17439 0.81401 0.75082 0.55592 0.80221 0.92081 0.88997 0.23403 0.12085 0.17852 1.17440 0.81413 0.75294 0.53117 0.90520 0.88609 0.81848 -0.00770 0.18220 0.20055 1.17440 0.81414 0.75297 0.53415 0.79942 0.91511 0.89313 0.22431 -0.00426 0.15251 1.17441 0.81414 0.75395 0.53433 0.92315 0.87591 0.80789 0.12416 0.09526 0.15260 1.17441 0.81415 0.75427 0.53483 0.79200 0.93655 0.87554 0.18690 0.13357 0.03492 0.51717 0.19505 0.51546 0.25842 0.51606 0.25475 0.51148 0.31062 0.51702 0.24464 0.51719 0.25637 0.51247 0.30754 0.51587 0.23350 0.51305 0.26056 0.50843 0.30821 0.51313 0.26283 0.51299 0.26733 0.51040 0.25212 0.51452 0.27463 0.51009 0.26369 0.51739 0.23369 0.51643 0.23827 0.51706 0.25243 0.51672 0.24723 0.51633 0.25714 0.51623 0.25659 0.51644 0.25664 0.51627 0.25904 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.062159 -0.166762 -0.486196 -0.425345 -0.384889 -0.390590 0.156139 -0.625967 0.161869 0.182460 0.284165 0.335674 -0.549269 -0.622962 -0.400508 -0.400490 -0.367900 -0.441524 -0.257456 -0.255878 -0.255791 -0.237141 0.287775 0.226122 0.229190 0.177897 0.238343 0.226442 0.179992 0.250634 0.226387 0.183366 0.224034 0.219678 0.237483 0.210860 0.226216 0.248921 0.245292 0.230512 0.236057 0.226528 0.227182 0.226921 0.224686 0.00000 -2.24368022e-02 -2.00375161e-01 -1.71349087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0570 -0.5093 -0.4355 0.6726 -125.9247 -122.3640 -126.6403 -4.8509 5.7400 -3.3170 -0.9484 2.6124 -1.6640 -4.8509 5.7400 -3.3170 -60.3220 28.0567 9.4784 -16.1962 -32.1775 -10.9633 3.7137 10.5826 17.7744 22.3236 -6019.0328 -2959.5094 -1023.5715 221.0527 70.2890 275.5171 -76.3581 34.8062 -45.0498 -1545.9389 -1202.3638 -677.5266 -35.8804 6.6267 85.3942 0 -867.5630982 9.654E-9 7.093E-6 -0.7050958,1.9422244,-1.2371286,-3.6065307,4.2675393,-2.4660917 C01 [X(C21H23N1)] -0.0224368 -0.2003752 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-0.000004149 0.000002879 -0.000003583 0.000005952 0.000009694 -0.000007823 0.000006053 -0.000001324 0.000000275 0.000001867 -0.000004200 0.000003529 -0.000002814 0.000003873 -0.000008924 0.000000389 -0.000000321 -0.000007058 0.000002092 0.000005843 -0.000008988 -0.000004555 -0.000009125 0.000001674 -0.000007724 -0.000007030 0.000004322 -0.000010595 -0.000003176 0.000000210 -0.000002252 -0.000006201 -0.000001154 0.000006346 0.000001304 0.000005708 0.000001798 0.000003065 -0.000000585 -0.000002001 -0.000008677 0.000010041 -0.000009659 -0.000003186 -0.000003941 0.000008179 -0.000004129 0.000011424 0.000000123 0.000003759 -0.000004856 0.000002992 -0.000006955 0.000014356 -0.000004587 0.000001429 -0.000006905 266.23139999999984 AuxInfo=1/0/N:8,21,22,19,20,17,18,15,16,13,14,3,5,6,4,2,11,12,9,10,7,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:45NCCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s6;s1;s7;s7;s9;s10;s11;s12s13;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000050995 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:8,21,22,19,20,17,18,15,16,13,14,3,5,6,4,2,11,12,9,10,7,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:45NCCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s6;s1;s7;s7;s9;s10;s11;s12s13;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31639.inp" -scrdir="/scratch/" chk=000050995-Freq.chk nprocshared=8 mem=31GB #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 000050995 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000374 0.000076 0.133393 0.025830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.056186e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1699.4271144908 266 620 266 78 78 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 45 45 45 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 0 266.23139999999984 AuxInfo=1/0/N:8,21,22,19,20,17,18,15,16,13,14,3,5,6,4,2,11,12,9,10,7,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:45NCCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s6;s1;s7;s7;s9;s10;s11;s12s13;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372451 0.000000 2.406460 1.577891 0.000000 1.479021 1.552361 2.443950 0.000000 1.485550 2.493786 1.556403 2.359777 0.000000 3.721387 1.508393 2.582442 2.555627 3.727989 0.000000 4.910974 2.584506 3.662823 3.731066 4.959008 1.371143 0.000000 1.468569 3.752028 3.758313 2.493376 2.489369 4.964611 6.192545 0.000000 6.193139 3.936753 4.880873 4.923372 6.172557 2.489760 1.505543 7.385000 0.000000 5.312544 3.081908 4.135433 4.328032 5.448459 2.509073 1.500783 6.667250 2.582570 0.000000 7.308685 5.101097 6.202983 5.961352 7.454596 3.728086 2.601876 8.445576 1.431423 3.183134 0.000000 6.127747 4.109723 5.359635 5.071168 6.525932 3.586710 2.532147 7.370214 3.228865 1.423865 3.218282 0.000000 7.595387 5.497446 6.797055 6.253057 7.974195 4.374949 3.190974 8.700131 2.642566 3.188562 1.533424 2.538252 0.000000 6.589741 4.678341 6.106419 5.323832 7.152494 3.908599 2.903545 7.669069 3.120774 2.531448 2.641943 1.516621 1.548544 0.000000 6.574076 4.437524 5.014254 5.402836 6.291314 2.977227 2.502352 7.718910 1.427909 3.732379 2.453765 4.593387 3.910699 4.541289 0.000000 5.393412 3.322625 3.909856 4.751369 5.287182 3.187506 2.537076 6.832959 3.645488 1.417953 4.387285 2.453129 4.469555 3.833809 4.503270 0.000000 8.509270 6.332134 7.321476 7.146009 8.572695 4.878177 3.871752 9.596872 2.452388 4.542334 1.421553 4.573107 2.498666 3.896858 2.785872 5.643914 0.000000 6.887833 5.059701 6.181550 6.025882 7.306441 4.807003 3.825946 8.129739 4.550116 2.450812 4.437598 1.414999 3.551822 2.562109 5.868544 2.813306 5.693596 0.000000 7.893693 5.821336 6.359724 6.694611 7.593934 4.348817 3.822759 8.969067 2.484136 4.950580 2.859002 5.627591 4.386228 5.369706 1.407421 5.742186 2.431676 6.865034 0.000000 6.254990 4.456729 4.991264 5.769074 6.237624 4.526366 3.837995 7.655873 4.858924 2.462408 5.347630 2.841529 5.114223 4.357652 5.802186 1.412799 6.584001 2.443977 6.960925 0.000000 8.783583 6.653121 7.409962 7.479657 8.654418 5.148555 4.365638 9.847788 2.863548 5.284598 2.481171 5.621079 3.829296 5.108517 2.434353 6.233958 1.408025 6.791539 1.413518 7.306593 0.000000 6.952254 5.212959 6.035336 6.338538 7.188450 5.195831 4.342582 8.267110 5.229563 2.841799 5.370124 2.462127 4.740512 3.861521 6.387254 2.444218 6.607308 1.413966 7.455891 1.413273 7.553974 0.000000 2.751587 1.102704 2.192792 2.164200 3.065088 2.157651 2.735587 4.147669 4.228087 2.652480 5.230971 3.534347 5.361324 4.335646 4.976480 2.717841 6.568605 4.257532 6.373756 3.624373 7.069382 4.304291 0.000000 3.246356 2.226502 1.104958 3.097006 2.206674 2.621730 3.689299 4.449719 4.639262 4.432255 6.043975 5.754893 6.869604 6.416738 4.463271 4.269641 7.006494 6.694475 5.719441 5.482853 6.894122 6.589211 3.031923 0.000000 3.080125 2.212856 1.103509 3.293950 2.221451 3.186866 3.965263 4.456744 5.244711 4.082692 6.527832 5.329097 7.040709 6.313158 5.448976 3.484647 7.683973 5.940366 6.803560 4.379854 7.823104 5.550229 2.334246 1.781112 0.000000 2.170654 2.205839 2.898127 1.123619 2.753268 2.671971 3.941454 2.772383 4.863059 4.861063 5.918105 5.631607 6.391348 5.668338 5.129177 5.431927 6.952368 6.738826 6.305332 6.580649 7.138646 7.161917 3.080928 3.187337 3.923748 0.000000 2.139016 2.224993 3.412502 1.104476 3.336353 3.034274 3.947341 2.829661 5.126164 4.362554 5.947366 4.799561 5.985051 4.893435 5.832033 4.952717 7.181662 5.689503 7.089755 5.827896 7.694684 6.156041 2.425289 4.127268 4.115922 1.802259 0.000000 2.138161 3.354247 2.235905 3.312134 1.105321 4.666032 5.803707 2.875778 7.074419 6.104262 8.360524 7.180942 8.832311 7.949210 7.199807 5.719182 9.506780 7.804313 8.513606 6.498504 9.594966 7.508881 3.676965 2.900588 2.418525 3.817495 4.167973 0.000000 2.162291 3.150778 2.205438 2.826781 1.121145 4.090791 5.411052 2.686860 6.440623 6.138645 7.761225 7.256093 8.432455 7.746720 6.346201 6.087307 8.757160 8.158542 7.545720 7.150018 8.685479 8.120248 3.945122 2.342846 3.027849 2.769571 3.863244 1.796663 0.000000 3.983320 2.209411 2.961936 2.795335 3.897599 1.101823 2.119831 5.036628 2.651199 3.493963 3.912347 4.499148 4.796439 4.562885 2.699584 4.214089 4.831936 5.796263 3.939430 5.584957 4.866721 6.257412 3.106874 2.679895 3.778520 2.445120 3.385211 4.930234 3.952529 0.000000 2.117125 4.154956 4.509172 2.753204 3.433835 5.307390 6.427152 1.104775 7.616564 6.814084 8.535990 7.314937 8.619525 7.490480 8.105393 7.106094 9.716967 8.023575 9.343084 7.842542 10.094832 8.274217 4.393330 5.269420 5.174876 3.096223 2.638738 3.833851 3.728251 5.440522 0.000000 2.170907 4.150703 4.086730 2.838683 2.820469 5.137407 6.444304 1.121210 7.477590 7.140789 8.563618 7.899451 8.958004 8.067313 7.646662 7.409007 9.603231 8.794325 8.802821 8.365211 9.728728 9.013371 4.774374 4.530800 4.946253 2.654435 3.298295 3.355920 2.553622 4.964162 1.801507 0.000000 2.115951 4.483581 4.196827 3.433122 2.751358 5.807269 7.023438 1.105037 8.275291 7.388693 9.380125 8.131102 9.630045 8.558788 8.578463 7.375694 10.554118 8.778820 9.853049 8.094904 10.784173 8.769005 4.771777 4.919080 4.714264 3.796512 3.799455 2.699719 2.974973 5.934400 1.785814 1.799377 0.000000 8.206888 6.246588 7.613083 6.803822 8.691652 5.111492 4.068213 9.194386 3.394777 4.213858 2.146361 3.473739 1.108347 2.169899 4.525854 5.537941 2.640552 4.406725 4.784008 6.164897 4.006147 5.689640 6.172996 7.674402 7.952035 6.838306 6.437817 9.600513 9.087561 5.386579 9.026947 9.388162 10.176231 0.000000 8.371220 6.199748 7.410604 7.099966 8.677867 5.126832 3.825180 9.547904 3.279150 3.498334 2.156687 2.732517 1.109926 2.166992 4.462455 4.562814 2.832196 3.376686 4.829835 4.975570 4.160245 4.476858 5.947515 7.483999 7.511574 7.323034 6.855966 9.466678 9.196992 5.638008 9.489180 9.867717 10.428575 1.770284 0.000000 7.264167 5.539284 7.005741 6.046276 7.962000 4.921283 3.984011 8.260167 4.201759 3.440484 3.548895 2.160425 2.167995 1.105955 5.613594 4.608633 4.645471 2.656170 6.359915 4.862452 5.952682 4.065090 5.082382 7.404566 7.176204 6.447611 5.458110 8.718677 8.606082 5.585547 7.954623 8.717631 9.134204 2.409430 2.512553 0.000000 5.849512 4.113994 5.632012 4.507446 6.523300 3.386852 2.713134 6.821014 3.071387 2.771023 2.869791 2.165096 2.179952 1.107582 4.410450 4.134269 4.127374 3.339458 5.316624 4.856756 5.202373 4.539888 3.924718 5.959653 6.007763 4.762351 4.011703 7.389905 7.046962 3.925402 6.602263 7.153243 7.767700 2.544294 3.083374 1.781695 0.000000 6.012701 3.996625 4.268266 5.001045 5.531437 2.700667 2.658043 7.163045 2.172384 3.930216 3.440208 5.032910 4.804706 5.197196 1.095532 4.448911 3.880860 6.270025 2.166503 5.817433 3.425471 6.607898 4.668062 3.566139 4.725723 4.704121 5.617242 6.402610 5.510107 2.309628 7.678312 7.055116 7.951387 5.485398 5.361120 6.298504 4.973044 0.000000 5.132501 3.113560 3.270430 4.645535 4.736320 3.063655 2.735329 6.600549 3.818938 2.171833 4.819783 3.441642 5.198354 4.701561 4.349463 1.096092 5.977889 3.909274 5.617751 2.180101 6.332975 3.439302 2.747273 3.489706 2.734229 5.257516 5.083459 5.112813 5.470944 3.979783 7.038371 7.110971 7.074059 6.262046 5.352717 5.568926 4.864117 4.045262 0.000000 9.387540 7.236867 8.310405 7.993985 9.543761 5.824416 4.762487 10.445806 3.440665 5.246795 2.168357 5.008947 2.631991 4.157260 3.883781 6.378000 1.097920 5.989414 3.425386 7.171666 2.167710 7.003254 7.390989 8.052073 8.652248 7.825061 7.918838 10.478447 9.760366 5.823796 10.484704 10.474746 11.422982 2.427320 2.755939 4.679885 4.507037 4.978762 6.828669 0.000000 7.668744 5.960113 7.169183 6.774066 8.217269 5.693354 4.702251 8.823071 5.280348 3.442029 4.915322 2.172364 3.746531 2.769150 6.652338 3.910401 6.078086 1.097116 7.546663 3.438209 7.298479 2.178662 5.153917 7.709536 6.969184 7.472033 6.296267 8.724927 9.071147 6.635234 8.600594 9.501381 9.491481 4.395379 3.469427 2.407784 3.618789 7.156255 5.006378 6.189598 0.000000 8.360605 6.411358 6.734761 7.252770 7.913362 5.007679 4.676717 9.387847 3.470573 5.851216 3.954528 6.639473 5.481581 6.443241 2.174459 6.511101 3.431292 7.864909 1.095663 7.758563 2.185102 8.366555 7.063338 5.951178 7.198301 6.769852 7.760203 8.807863 7.735693 4.457553 9.850839 9.126947 10.233480 5.854308 5.899776 7.445965 6.345231 2.494542 6.236461 4.338900 8.587940 0.000000 6.636813 5.030586 5.265830 6.364578 6.464119 5.264066 4.713877 8.036810 5.740955 3.452331 6.316689 3.937222 6.168386 5.453218 6.538710 2.178120 7.500180 3.439939 7.691109 1.095715 8.125223 2.181539 4.206682 5.757726 4.463123 7.215953 6.519295 6.552249 7.403819 6.299556 8.302192 8.786809 8.344395 7.232037 5.976252 5.940405 5.932069 6.431586 2.511025 8.114591 4.347485 8.403462 0.000000 9.818845 7.723560 8.439646 8.512673 9.665771 6.217056 5.461190 10.846527 3.959114 6.353707 3.467778 6.630349 4.674943 6.050263 3.433585 7.278043 2.176961 7.751569 2.185932 8.311018 1.095651 8.525312 8.161774 7.869347 8.860746 8.112767 8.727330 10.611304 9.638790 5.869715 11.095144 10.673371 11.791558 4.692244 4.904021 6.815677 6.170938 4.338653 7.364052 2.497249 8.196443 2.529892 9.108983 0.000000 7.772234 6.189657 6.943596 7.263402 8.030408 6.268738 5.438424 9.048279 6.295641 3.937644 6.352412 3.452490 5.613169 4.741122 7.448471 3.439595 7.538944 2.180826 8.479251 2.181199 8.521049 1.095855 5.222704 7.545015 6.371822 8.140597 7.033526 8.252218 9.009493 7.339214 9.014389 9.859946 9.477088 6.502840 5.229194 4.755084 5.466514 7.673132 4.348526 7.850794 2.509975 9.387189 2.517301 9.457821 0.000000 C21H23N 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 0 266.23139999999984 AuxInfo=1/0/N:8,21,22,19,20,17,18,15,16,13,14,3,5,6,4,2,11,12,9,10,7,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:45NCCCCC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s6;s1;s7;s7;s9;s10;s11;s12s13;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s2;s3;s3;s4;s4;s5;s5;s6;s8;s8;s8;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3633195 0.1939426 0.1497055 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= 15931 NPrTT= 80731 LenC2= 14082 LenP2D= 44604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.87D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -867.236752883980 -867.357746204098 -0.120993320118 -867.549050751327 -0.191304547229 -867.545258976003 0.003791775324 -867.561117517837 -0.015858541834 -867.563031821827 -0.001914303990 -867.563065861376 -0.000034039549 -867.563072332984 -0.000006471608 -867.563109817594 -0.000037484610 -867.563110038271 -0.000000220677 -867.563110256632 -0.000000218361 -867.563110419887 -0.000000163255 -867.563110431878 -0.000000011991 -867.563110432702 -0.000000000824 -867.563110432772 -0.000000000071 -867.563110432782 -0.000000000010 -867.563110433 16 8.629037167055e+02 -5.412408547896e+03 1.982514606267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285340. IVT= 235076 IEndB= 235076 NGot= 4160749568 MDV= 3529981177 LenX= 3529981177 LenY= 3529909980 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063438. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 4.48D+02 1.36D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.06D+02 1.59D+00. 135 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 3.31D-01 4.61D-02. 135 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.04D-04 6.24D-04. 70 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.96D-08 1.22D-05. 3 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 3.47D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.91D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 616 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.705 -8.072 246.737 23.872 10.150 181.024 442.463 1.210 447.293 75.033 34.246 344.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3673.600S 2017-05-16T08:22:32.000+02:00 -13.98051 -9.91302 -9.91236 -9.91200 -9.91077 -9.90994 -9.90887 -9.90842 -9.90546 -9.90192 -9.90091 -9.90072 -9.90042 -9.90025 -9.90015 -9.89933 -9.89915 -9.89819 -9.89741 -9.89737 -9.89737 -9.89203 -0.84084 -0.79004 -0.77027 -0.73422 -0.72065 -0.70192 -0.68063 -0.67002 -0.65815 -0.64549 -0.62999 -0.60099 -0.57797 -0.56135 -0.53680 -0.53111 -0.51664 -0.50913 -0.50282 -0.48241 -0.45082 -0.44499 -0.43395 -0.42029 -0.41725 -0.40749 -0.40341 -0.39656 -0.38754 -0.38257 -0.37558 -0.36916 -0.36574 -0.36320 -0.34834 -0.34413 -0.33783 -0.33164 -0.32762 -0.31715 -0.31443 -0.31030 -0.30957 -0.30401 -0.29775 -0.29461 -0.28778 -0.28534 -0.28048 -0.27103 -0.24526 -0.21801 -0.21388 -0.20828 -0.19193 -0.15542 -0.05424 -0.03615 -0.02902 -0.02783 0.00520 0.07184 0.08301 0.09089 0.09589 0.10069 0.10408 0.10809 0.11229 0.11481 0.11687 0.12583 0.12783 0.13436 0.13606 0.14104 0.14435 0.14612 0.14927 0.15217 0.15833 0.16315 0.16454 0.16816 0.17163 0.18365 0.18980 0.19536 0.20124 0.20247 0.20800 0.21191 0.21218 0.21781 0.22574 0.22633 0.23329 0.23721 0.24396 0.25009 0.25704 0.26135 0.26636 0.27247 0.27955 0.28660 0.28892 0.29393 0.29801 0.30149 0.30694 0.31450 0.31995 0.32513 0.33099 0.33490 0.34202 0.34575 0.35143 0.35582 0.35981 0.36514 0.36864 0.37306 0.37594 0.38549 0.38819 0.39136 0.39489 0.39743 0.40307 0.41164 0.41873 0.42166 0.42396 0.42666 0.43498 0.43856 0.44334 0.44646 0.45589 0.45920 0.46412 0.47451 0.47661 0.49132 0.50013 0.50942 0.51457 0.52167 0.53587 0.54260 0.54923 0.55662 0.56308 0.57834 0.58784 0.60056 0.60894 0.63001 0.63450 0.64101 0.64659 0.65345 0.65941 0.66981 0.68805 0.70516 0.72658 0.73976 0.77037 0.77506 0.78622 0.79911 0.81653 0.84072 0.85270 0.86779 0.90339 0.90818 0.91544 0.93091 0.93652 0.94852 0.95465 0.96117 0.96713 0.99269 1.01083 1.01416 1.01851 1.02705 1.04411 1.04741 1.05213 1.08147 1.11064 1.11089 1.12764 1.13358 1.14503 1.15200 1.15507 1.17638 1.19448 1.19752 1.20807 1.21737 1.22543 1.23526 1.25996 1.28207 1.30010 1.31843 1.33975 1.35577 1.42106 1.46736 1.49837 1.50645 1.52795 1.55131 22.31446 22.43510 22.50947 22.52889 22.57726 22.58247 22.58898 22.59290 22.60847 22.62696 22.63248 22.65517 22.68062 22.68879 22.70089 22.71143 22.71690 22.72978 22.78090 22.79769 22.81850 31.53630 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.062272 -0.166833 -0.486335 -0.425433 -0.384636 -0.390578 0.156611 -0.625854 0.162057 0.182203 0.284224 0.335538 -0.549441 -0.623116 -0.400731 -0.400194 -0.368007 -0.441537 -0.257512 -0.255914 -0.255807 -0.237137 0.287847 0.226149 0.229225 0.177942 0.238380 0.226399 0.179923 0.250646 0.226372 0.183348 0.223995 0.219712 0.237466 0.210883 0.226235 0.248948 0.245276 0.230522 0.236044 0.226558 0.227225 0.226924 0.224686 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N C C C C C C C C C C C C C C C C C C C C C -0.062272 0.121014 -0.030962 -0.009111 0.021685 -0.139931 0.156611 0.007861 0.162057 0.182203 0.284224 0.335538 -0.092263 -0.185998 -0.151783 -0.154919 -0.137485 -0.205493 -0.030953 -0.028689 -0.028883 -0.012452 0.00000 -1.18274420e-02 -2.08371332e-01 1.62703065e-01 2.67705174e+02 -8.07167064e+00 2.46737459e+02 2.38724344e+01 1.01502753e+01 1.81023900e+02 -6.6797 -2.6072 -0.0004 0.0001 0.0005 7.7374 33.6567 35.4430 45.1693 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5394 35.3343 45.1584 52.1392 79.0255 97.7678 117.5230 136.0559 160.8876 176.2019 198.7888 238.9768 257.2528 276.6031 300.5856 314.9561 323.5973 338.9761 373.2781 423.5516 433.3768 445.2253 460.5150 482.6896 525.2984 538.7496 559.2825 584.0645 600.6533 613.2420 649.9286 659.9173 688.1879 720.6177 743.9249 762.6271 769.1571 774.9131 788.4536 804.4730 848.7760 865.5443 867.4581 882.5159 893.0783 905.8014 922.2701 948.2007 952.6478 970.4708 971.4526 983.8253 985.0441 988.7096 1018.6117 1031.3905 1039.3313 1054.0500 1056.3975 1071.0168 1086.7893 1107.8080 1110.7713 1126.0482 1155.2862 1161.6163 1165.7800 1170.5877 1173.2215 1174.7753 1192.5570 1197.0589 1217.7016 1221.0781 1224.6345 1242.1258 1253.2640 1271.5098 1278.7437 1287.3131 1299.5065 1303.4447 1326.3535 1334.9423 1346.5292 1352.8477 1359.6336 1376.1096 1376.7794 1427.6204 1430.8024 1438.9465 1446.9913 1464.0538 1470.8644 1470.9788 1473.7652 1478.6539 1480.8141 1483.5025 1495.0054 1575.7269 1582.3119 1603.7053 1609.3979 1632.8193 2813.5022 2835.4203 2850.6219 2959.6077 2984.1590 3008.0416 3012.5463 3017.3214 3023.4673 3034.1431 3045.8665 3047.5464 3069.0172 3074.5743 3077.9220 3109.2753 3115.0061 3125.4149 3126.2683 3139.4853 3141.3603 3159.2038 3160.5008 3.5546 3.0664 4.2482 3.1978 2.7966 3.5936 3.7438 2.5071 3.1453 3.1918 4.9470 1.0672 3.2235 3.8214 2.6795 2.7506 4.3487 2.7020 3.0647 3.3768 3.0401 3.0169 3.0911 3.7419 4.1721 3.8689 3.7857 3.1308 4.1869 4.3792 4.3294 4.7435 4.5469 3.1352 2.1670 1.5882 2.1667 1.9885 2.0358 2.3357 4.2248 1.3451 2.1966 1.4438 1.5029 2.2413 2.8208 1.5241 1.3989 1.9135 2.1851 1.3531 1.3984 1.4708 2.4981 2.7845 2.2990 2.2969 2.6837 2.2984 2.2469 1.9450 1.3688 2.0133 1.9946 1.4986 1.1829 1.5740 1.0807 1.1937 1.9530 1.5390 1.7663 1.8634 1.4678 1.7155 1.6175 1.3963 1.3572 1.3813 1.4270 1.3142 1.5293 1.4852 1.4934 2.2609 1.7344 2.6177 6.5385 2.2381 1.1669 2.2640 1.1768 1.0526 1.1306 1.0819 1.0808 1.0576 2.4118 2.5129 1.0989 6.5314 6.7474 6.1280 6.4322 8.3629 1.0704 1.0674 1.0620 1.0610 1.0639 1.0620 1.0956 1.0716 1.0869 1.0863 1.1013 1.0894 1.0940 1.1009 1.0972 1.0873 1.0866 1.0879 1.0868 1.0939 1.0933 1.1006 1.1008 0.0024 0.0023 0.0051 0.0051 0.0103 0.0202 0.0305 0.0273 0.0480 0.0584 0.1152 0.0359 0.1257 0.1723 0.1426 0.1608 0.2683 0.1829 0.2516 0.3569 0.3364 0.3523 0.3862 0.5137 0.6783 0.6616 0.6977 0.6293 0.8900 0.9703 1.0775 1.2171 1.2688 0.9592 0.7066 0.5442 0.7552 0.7035 0.7456 0.8906 1.7933 0.5937 0.9739 0.6625 0.7062 1.0835 1.4137 0.8074 0.7480 1.0618 1.2150 0.7716 0.7995 0.8471 1.5271 1.7452 1.4632 1.5036 1.7646 1.5533 1.5636 1.4064 0.9950 1.5041 1.5685 1.1914 0.9472 1.2708 0.8764 0.9706 1.6365 1.2993 1.5431 1.6370 1.2970 1.5594 1.4968 1.3301 1.3076 1.3487 1.4199 1.3155 1.5852 1.5594 1.5954 2.4380 1.8890 2.9206 7.3023 2.6876 1.4075 2.7619 1.4518 1.3293 1.4412 1.3792 1.3831 1.3624 3.1159 3.2583 1.4471 9.5547 9.9534 9.2858 9.8161 13.1366 4.9923 5.0561 5.0845 5.4756 5.5818 5.6615 5.8583 5.7481 5.8540 5.8922 6.0198 5.9613 6.0710 6.1316 6.1241 6.1935 6.2122 6.2610 6.2582 6.3524 6.3565 6.4722 6.4785 0.1149 0.1936 0.1542 0.0314 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