Gaussian 09 GINC-KIMIK2023 CBGUSER 000007142 EM64L-G09RevD.01 14-Apr-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 340.2915999999998 0 1 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,15,16,13,14,17,19,18,20,11,12,7,8,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s5;s4s6;s3;s4;s7s13;s8s14;s9;s10s17;s9;s10s19;s5;s6;s7;s8;s21;s22;s23s25;s24s26;s11;s12;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27608.inp" -scrdir="/scratch/" chk=000007142.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007142 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 3 9 31 4 10 32 11 13 12 14 7 11 21 8 12 22 15 23 16 24 17 19 18 20 29 30 15 33 16 34 35 36 18 37 38 20 39 40 25 41 26 42 27 43 28 44 27 45 28 46 47 48 1.4107 1.4081 1.0162 1.4085 1.4104 1.0163 1.3954 1.3917 1.3963 1.3929 1.4153 1.4044 1.4045 1.4152 1.4045 1.4044 1.4045 1.4043 1.4044 1.4044 1.3961 1.3959 1.3948 1.3948 1.0884 1.0885 1.3953 1.087 1.3952 1.0872 1.0881 1.088 1.3949 1.0871 1.087 1.395 1.0866 1.0865 1.3951 1.0881 1.395 1.088 1.3951 1.0881 1.3951 1.088 1.3918 1.0861 1.3918 1.0862 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 4 4 10 1 1 11 2 2 12 7 7 11 8 8 12 5 5 15 6 6 16 1 1 17 2 2 18 3 3 5 4 4 6 3 3 15 4 4 16 7 7 13 8 8 14 9 9 18 10 10 17 9 9 20 10 10 19 5 5 25 6 6 26 7 7 27 8 8 28 21 21 27 22 22 28 23 23 25 24 24 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 9 31 31 10 32 32 11 13 13 12 14 14 11 21 21 12 22 22 15 23 23 16 24 24 17 19 19 18 20 20 5 29 29 6 30 30 15 33 33 16 34 34 13 35 35 14 36 36 18 37 37 17 38 38 20 39 39 19 40 40 25 41 41 26 42 42 27 43 43 28 44 44 27 45 45 28 46 46 25 47 47 26 48 48 132.6272 113.6441 113.7287 132.6251 113.7235 113.6514 119.9579 119.9956 120.0465 120.056 120.0659 119.8781 119.2757 119.2691 121.4552 119.2622 119.2786 121.4592 119.2765 119.282 121.4416 119.2872 119.2734 121.4394 120.0738 120.0841 119.8421 120.0079 119.9923 119.9998 120.6804 120.3831 118.9218 120.772 120.3218 118.891 120.0368 120.7059 119.2572 120.1249 120.6413 119.2337 120.6841 120.5347 118.7812 120.6756 120.5279 118.7966 120.08 120.6221 119.2978 119.9997 120.6841 119.3162 120.0732 121.5176 118.3888 120.0053 121.579 118.3948 120.6768 120.554 118.7692 120.6751 120.5594 118.7655 120.6866 120.5338 118.7797 120.6817 120.5366 118.7816 120.0524 119.9453 120.0023 120.0503 119.9478 120.0019 120.0331 119.9517 120.0152 120.0409 119.9564 120.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 31 31 3 3 31 31 10 10 32 32 4 4 32 32 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 11 11 21 21 7 7 21 21 7 7 11 11 12 12 22 22 8 8 22 22 8 8 12 12 5 5 23 23 5 5 15 15 6 6 24 24 6 6 16 16 1 1 19 19 1 1 17 17 2 2 20 20 2 2 18 18 3 3 33 33 4 4 34 34 9 9 37 37 9 9 39 39 5 5 41 41 6 6 42 42 7 7 43 43 8 8 44 44 21 21 45 45 22 22 46 46 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 3 3 3 3 9 9 9 9 4 4 4 4 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 7 7 7 7 11 11 11 11 21 21 21 21 8 8 8 8 12 12 12 12 22 22 22 22 15 15 15 15 23 23 23 23 16 16 16 16 24 24 24 24 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 11 13 11 13 17 19 17 19 12 14 12 14 18 20 18 20 5 29 5 29 15 33 15 33 6 30 6 30 16 34 16 34 15 23 15 23 3 29 3 29 25 41 25 41 16 24 16 24 4 30 4 30 26 42 26 42 13 35 13 35 27 43 27 43 14 36 14 36 28 44 28 44 18 37 18 37 20 39 20 39 17 38 17 38 19 40 19 40 7 35 7 35 8 36 8 36 10 38 10 38 10 40 10 40 27 45 27 45 28 46 28 46 25 47 25 47 26 48 26 48 23 47 23 47 24 48 24 48 30.1105 -149.9496 -149.8916 30.0484 -150.0585 29.9336 29.9436 -150.0643 -29.9052 150.0498 150.0165 -30.0285 149.9532 -30.0508 -29.9685 150.0275 179.985 1.3924 0.045 -178.5475 -179.9784 0.0964 -0.0385 -179.9637 179.9825 -1.4507 0.0274 178.5942 -179.9822 -0.0461 -0.0271 179.909 -0.0026 -179.9922 179.9821 -0.0076 -0.0243 178.5886 179.9914 -1.3957 0.0238 179.9957 -179.9919 -0.02 -0.012 -179.995 179.9881 0.0051 -0.0078 -178.5948 179.9922 1.4052 0.0085 -179.9784 -179.9915 0.0216 0.0089 -179.9997 179.9983 -0.0103 -0.0122 179.9989 179.9984 0.0095 0.0124 -179.9646 179.995 0.018 -0.0212 179.998 179.9962 0.0154 -179.9938 0.0775 0.014 -179.9147 -179.9922 1.6782 0.0 -178.3296 179.996 -0.0864 0.0 179.9177 -179.982 -1.6742 0.014 178.3218 0.0116 -179.9799 179.9379 -0.0537 0.0072 179.9846 -179.9297 0.0476 -0.014 -179.9328 179.9156 -0.0032 -0.014 -178.3753 178.3674 0.0061 -0.0203 179.989 -179.9927 0.0166 -0.0061 -179.9975 179.9811 -0.0104 0.016 -179.9865 -179.995 0.0025 0.0238 -179.9919 -179.9951 -0.0109 0.0003 -179.9972 179.991 -0.0065 -0.01 -179.9943 179.9814 -0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 16514 LenP2D= 50365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.74D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00932 0.01561 0.01566 0.01569 0.01570 0.01658 0.01939 0.01967 0.01972 0.01982 0.01990 0.01996 0.01996 0.02002 0.02005 0.02057 0.02084 0.02085 0.02088 0.02089 0.02092 0.02092 0.02093 0.02093 0.02095 0.02096 0.02099 0.02123 0.02147 0.02151 0.02154 0.02155 0.02157 0.02160 0.02160 0.02163 0.02164 0.02166 0.02168 0.02170 0.02172 0.02176 0.02180 0.02182 0.02638 0.13866 0.15856 0.15970 0.15989 0.15989 0.15996 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16083 0.21977 0.22000 0.22000 0.22001 0.22127 0.22286 0.22640 0.22689 0.22940 0.23014 0.23513 0.23589 0.24075 0.24354 0.24365 0.24675 0.24747 0.24901 0.24950 0.24989 0.31731 0.34989 0.35025 0.35035 0.35039 0.35039 0.35043 0.35044 0.35064 0.35138 0.35151 0.35159 0.35160 0.35215 0.35255 0.35262 0.35271 0.35321 0.35836 0.38563 0.39024 0.41136 0.41224 0.41246 0.41864 0.42115 0.42190 0.42643 0.43699 0.43928 0.44083 0.44126 0.44282 0.44533 0.44781 0.44940 0.45063 0.45330 0.45557 0.45650 0.45744 0.45799 0.45810 0.45825 0.45835 0.46277 0.46383 0.46465 0.46592 0.46653 0.46692 0.48018 0.52883 RFO step: Lambda=-1.17347906D-07. 1 2 0.00050777 0.00000048 0.00000013 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 2.66507 2.67787 1.92987 2.66510 2.67786 1.92987 2.65769 2.72681 2.65769 2.72679 2.73933 2.70412 2.71468 2.73933 2.70412 2.71468 2.71141 2.70554 2.71141 2.70555 2.68824 2.68698 2.68824 2.68698 2.06726 2.06726 2.62719 2.07431 2.62720 2.07431 2.07216 2.07216 2.65644 2.07325 2.07325 2.66000 2.06616 2.06617 2.64032 2.07263 2.64032 2.07263 2.64192 2.07306 2.64192 2.07306 2.70560 2.07086 2.70560 2.07086 2.06998 2.06998 2.26046 2.01093 2.01144 2.26041 2.01093 2.01149 2.16783 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0.00006 0.00025 0.00012 -0.00029 -0.00005 -0.00023 0.00001 -0.00019 -0.00006 -0.00025 -0.00013 -0.00003 0.00004 -0.00019 -0.00013 0.00002 0.00024 0.00020 0.00042 0.00003 -0.00003 0.00020 0.00013 -0.00001 -0.00025 -0.00019 -0.00043 -0.00013 0.00011 -0.00005 0.00019 0.00012 -0.00012 0.00005 -0.00019 -0.00001 0.00006 -0.00007 -0.00001 -0.00001 0.00023 -0.00022 0.00001 0.00007 0.00007 -0.00006 -0.00006 -0.00006 -0.00006 0.00005 0.00006 -0.00008 -0.00004 0.00005 0.00009 0.00007 0.00004 -0.00005 -0.00009 -0.00005 -0.00009 -0.00005 -0.00009 0.00005 0.00009 0.00005 0.00008 2.66513 2.67793 1.92987 2.66514 2.67794 1.92987 2.65776 2.72678 2.65776 2.72677 2.73949 2.70418 2.71462 2.73949 2.70418 2.71462 2.71142 2.70552 2.71142 2.70552 2.68830 2.68700 2.68830 2.68700 2.06724 2.06724 2.62721 2.07434 2.62722 2.07434 2.07219 2.07219 2.65642 2.07327 2.07327 2.66006 2.06616 2.06616 2.64040 2.07264 2.64040 2.07264 2.64201 2.07306 2.64201 2.07307 2.70554 2.07089 2.70554 2.07089 2.07000 2.07000 2.26043 2.01093 2.01146 2.26041 2.01094 2.01148 2.16795 2.03947 2.07537 2.16794 2.03947 2.07537 2.09242 2.06653 2.12418 2.09242 2.06653 2.12419 2.06176 2.08573 2.13567 2.06177 2.08573 2.13567 2.07117 2.15138 2.05898 2.07119 2.15136 2.05898 2.11008 2.10292 2.06961 2.11008 2.10291 2.06962 2.11197 2.07518 2.09600 2.11197 2.07519 2.09600 2.11464 2.07673 2.09178 2.11464 2.07673 2.09178 2.11230 2.08669 2.08403 2.11230 2.08669 2.08403 2.11180 2.09382 2.07624 2.11181 2.09381 2.07624 2.10987 2.07501 2.09831 2.10987 2.07501 2.09831 2.10816 2.07478 2.10025 2.10816 2.07478 2.10025 2.10362 2.09440 2.08516 2.10362 2.09440 2.08516 2.09243 2.10099 2.08976 2.09243 2.10099 2.08976 0.31087 -2.86141 -2.80036 0.31054 -2.71083 0.49403 0.40039 -2.67793 -0.31084 2.86145 2.80029 -0.31061 2.71063 -0.49424 -0.40049 2.67782 3.12444 0.01996 0.01413 -3.09035 -3.11669 0.03419 -0.00409 -3.13639 -3.12443 -0.01995 -0.01412 3.09037 3.11668 -0.03420 0.00408 3.13639 -0.00363 -3.13872 3.12717 -0.00791 -0.01026 3.09491 -3.14069 -0.03552 0.00485 -3.13632 3.13544 -0.00572 0.00362 3.13871 -3.12718 0.00791 0.01026 -3.09492 3.14069 0.03551 -0.00485 3.13632 -3.13544 0.00572 0.01367 -3.13739 -3.13463 -0.00250 0.00492 -3.13873 -3.12988 0.00966 -0.01366 3.13739 3.13463 0.00250 -0.00491 3.13873 3.12989 -0.00965 -3.09697 0.06417 -0.01527 -3.13732 3.09400 0.00824 0.01526 -3.07051 3.09695 -0.06418 0.01527 3.13731 -3.09400 -0.00821 -0.01527 3.07051 -0.01000 3.14114 3.12220 -0.00985 0.01000 -3.14114 -3.12220 0.00985 0.00001 -3.12207 3.12208 0.00000 0.00001 -3.08633 3.08633 -0.00001 0.00134 -3.14156 -3.14068 -0.00040 -0.00134 3.14156 3.14068 0.00040 0.00133 3.14144 -3.13818 0.00193 -0.00133 -3.14144 3.13818 -0.00193 -0.00453 3.13853 3.13837 -0.00175 0.00453 -3.13854 -3.13837 0.00175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.002211 0.000508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.786561e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 3 9 31 4 10 32 11 13 12 14 7 11 21 8 12 22 15 23 16 24 17 19 18 20 29 30 15 33 16 34 35 36 18 37 38 20 39 40 25 41 26 42 27 43 28 44 27 45 28 46 47 48 1.4103 1.4171 1.0212 1.4103 1.4171 1.0212 1.4064 1.443 1.4064 1.443 1.4496 1.431 1.4365 1.4496 1.431 1.4365 1.4348 1.4317 1.4348 1.4317 1.4226 1.4219 1.4226 1.4219 1.0939 1.0939 1.3902 1.0977 1.3903 1.0977 1.0965 1.0965 1.4057 1.0971 1.0971 1.4076 1.0934 1.0934 1.3972 1.0968 1.3972 1.0968 1.398 1.097 1.398 1.097 1.4317 1.0959 1.4317 1.0959 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 4 4 10 1 1 11 2 2 12 7 7 11 8 8 12 5 5 15 6 6 16 1 1 17 2 2 18 3 3 5 4 4 6 3 3 15 4 4 16 7 7 13 8 8 14 9 9 18 10 10 17 9 9 20 10 10 19 5 5 25 6 6 26 7 7 27 8 8 28 21 21 27 22 22 28 23 23 25 24 24 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 9 31 31 10 32 32 11 13 13 12 14 14 11 21 21 12 22 22 15 23 23 16 24 24 17 19 19 18 20 20 5 29 29 6 30 30 15 33 33 16 34 34 13 35 35 14 36 36 18 37 37 17 38 38 20 39 39 19 40 40 25 41 41 26 42 42 27 43 43 28 44 44 27 45 45 28 46 46 25 47 47 26 48 48 129.5148 115.2178 115.2468 129.5118 115.2178 115.2496 124.2074 116.8564 118.9128 124.2056 116.8573 118.9137 119.8884 118.4044 121.7042 119.8878 118.4046 121.7046 118.1333 119.5042 122.3614 118.1338 119.504 122.3611 118.6757 123.2577 117.9719 118.6775 123.256 117.9717 120.8963 120.4898 118.5801 120.896 120.4891 118.5812 121.004 118.8918 120.102 121.0034 118.8924 120.102 121.1578 118.9862 119.8539 121.1577 118.986 119.8542 121.0253 119.5604 119.405 121.0253 119.5599 119.4055 120.9969 119.9646 118.9633 120.9974 119.9634 118.964 120.886 118.8825 120.2315 120.886 118.8826 120.2315 120.7886 118.8701 120.3412 120.7886 118.8702 120.3411 120.5278 120.0094 119.4628 120.5278 120.0093 119.4628 119.8874 120.3864 119.7261 119.8875 120.3863 119.7262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 31 31 3 3 31 31 10 10 32 32 4 4 32 32 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 11 11 21 21 7 7 21 21 7 7 11 11 12 12 22 22 8 8 22 22 8 8 12 12 5 5 23 23 5 5 15 15 6 6 24 24 6 6 16 16 1 1 19 19 1 1 17 17 2 2 20 20 2 2 18 18 3 3 33 33 4 4 34 34 9 9 37 37 9 9 39 39 5 5 41 41 6 6 42 42 7 7 43 43 8 8 44 44 21 21 45 45 22 22 46 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 3 3 3 3 9 9 9 9 4 4 4 4 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 7 7 7 7 11 11 11 11 21 21 21 21 8 8 8 8 12 12 12 12 22 22 22 22 15 15 15 15 23 23 23 23 16 16 16 16 24 24 24 24 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 11 13 11 13 17 19 17 19 12 14 12 14 18 20 18 20 5 29 5 29 15 33 15 33 6 30 6 30 16 34 16 34 15 23 15 23 3 29 3 29 25 41 25 41 16 24 16 24 4 30 4 30 26 42 26 42 13 35 13 35 27 43 27 43 14 36 14 36 28 44 28 44 18 37 18 37 20 39 20 39 17 38 17 38 19 40 19 40 7 35 7 35 8 36 8 36 10 38 10 38 10 40 10 40 27 45 27 45 28 46 28 46 25 47 25 47 26 48 26 48 23 47 23 47 24 48 24 17.8583 -163.9264 -160.3954 17.82 -155.3556 28.259 22.8976 -153.4878 -17.8561 163.9269 160.3897 -17.8273 155.3408 -28.2745 -22.9046 153.4802 178.9782 1.1212 0.7971 -177.0599 -178.541 1.9956 -0.227 -179.6905 -178.9794 -1.1203 -0.7966 177.0625 178.5412 -1.9948 0.2257 179.6897 -0.1964 -179.8269 179.187 -0.4435 -0.5848 177.3123 -179.9473 -2.0502 0.2751 -179.7072 179.6468 -0.3355 0.1957 179.8266 -179.1877 0.4432 0.5852 -177.3138 179.9477 2.0486 -0.2747 179.7072 -179.6463 0.3357 0.7663 -179.7619 -179.6145 -0.1427 0.2707 -179.8394 -179.3436 0.5464 -0.7662 179.7624 179.6141 0.1427 -0.2708 179.8395 179.3439 -0.5458 -177.4418 3.6745 -0.864 -179.7477 177.2721 0.4583 0.8629 -175.951 177.4404 -3.6756 0.8633 179.7473 -177.2726 -0.4564 -0.8639 175.9523 -0.565 179.9677 178.8919 -0.5753 0.566 -179.9671 -178.8915 0.5754 0.0008 -178.8849 178.8862 0.0005 0.0009 -176.8465 176.8461 -0.0013 0.0732 -180.002 -179.9447 -0.0199 -0.0734 180.0017 179.9449 0.02 0.0808 179.9937 -179.8075 0.1054 -0.0804 -179.9935 179.8076 -0.1054 -0.2567 179.8298 179.8181 -0.0954 0.2565 -179.8298 -179.8182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2915999999998 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,15,16,13,14,17,19,18,20,11,12,7,8,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s5;s4s6;s3;s4;s7s13;s8s14;s9;s10s17;s9;s10s19;s5;s6;s7;s8;s21;s22;s23s25;s24s26;s11;s12;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.610500 0.000000 1.410685 6.647450 0.000000 6.645580 1.408450 7.519700 0.000000 3.719819 7.952628 2.432928 8.493008 0.000000 7.951574 3.719993 8.493092 2.434905 8.804600 0.000000 4.219343 9.019110 2.808658 9.646059 1.415258 10.085014 0.000000 9.018598 4.219261 9.646733 2.810810 10.085492 1.415198 11.324700 0.000000 1.408100 4.202400 2.581324 5.259273 4.507661 6.701788 5.275623 7.711799 0.000000 4.200100 1.410400 5.258966 2.581364 6.700759 4.508907 7.710210 5.277296 2.792000 0.000000 2.429607 6.690537 1.395365 7.349829 1.404384 7.933675 2.432928 9.183996 3.120597 5.391701 0.000000 6.689427 2.429669 7.350138 1.396290 7.933808 1.404462 9.183618 2.432775 5.392716 3.121617 6.925000 0.000000 2.426928 7.873337 1.391732 8.781563 2.808797 9.793882 2.432991 10.915762 3.748601 6.477911 2.414263 8.663993 0.000000 7.873746 2.426896 8.783470 1.392944 9.795062 2.808748 10.916452 2.432773 6.480512 3.751079 8.665220 2.414063 9.999600 0.000000 3.703736 8.968291 2.414104 9.758822 2.432998 10.516854 1.404454 11.688802 4.954101 7.598436 2.788831 9.492775 1.395317 10.993337 0.000000 8.968478 3.703683 9.760349 2.416116 10.517894 2.433073 11.689349 1.404446 7.600764 4.956348 9.493801 2.788747 10.993203 1.395193 11.891000 0.000000 2.429376 3.705185 3.753965 4.955898 5.713611 6.702154 6.499822 7.618208 1.396051 2.415937 4.309951 5.313052 4.851265 6.122470 6.123500 7.354102 0.000000 3.705130 2.429474 4.958228 3.751565 6.702973 5.713168 7.618805 6.499382 2.418009 1.394788 5.313922 4.309436 6.122298 4.851343 7.354174 6.123392 1.394900 0.000000 2.429362 3.705208 3.121914 4.497386 4.505837 5.707750 5.408522 6.711831 1.395889 2.416103 3.252676 4.498140 4.306816 5.701225 5.311825 6.693936 2.415966 2.789801 0.000000 3.705131 2.429294 4.498697 3.120649 5.708481 4.505303 6.712002 5.408477 2.417872 1.394801 4.499065 3.251800 5.700634 4.307395 6.693505 5.312289 2.789627 2.415852 1.395000 0.000000 4.879786 8.369698 3.724165 8.708452 1.404477 8.632417 2.432926 9.961593 5.431298 7.245955 2.450184 7.941352 4.213202 10.007693 3.712236 10.571989 6.579259 7.401613 5.218332 6.223130 0.000000 8.367832 4.879928 8.707417 3.725823 8.631529 1.404436 9.960255 2.432957 7.246066 5.431891 7.940284 2.450263 10.005743 4.213112 10.570135 3.712310 7.400335 6.578590 6.221641 5.217201 8.238700 0.000000 5.623556 10.281729 4.212882 10.818820 2.432928 11.053303 1.404293 12.308967 6.655886 9.009183 3.712096 10.257589 3.723921 12.079552 2.449920 12.768117 7.886996 8.979193 6.697999 7.955176 2.788775 10.795948 0.000000 10.281189 5.623587 10.819275 4.215146 11.053648 2.432866 12.308847 1.404406 9.010704 6.657582 10.257834 3.712050 12.078836 3.723819 12.767503 2.449985 8.978619 7.886627 7.955005 6.697998 10.797122 2.788769 13.204500 0.000000 6.128103 9.716290 4.865646 9.993499 2.432776 9.752868 2.808425 11.073512 6.775231 8.613386 3.723914 9.166695 5.060779 11.266271 4.212809 11.756968 7.947505 8.791980 6.543043 7.546305 1.395149 9.241529 2.413990 11.815425 0.000000 9.714535 6.128121 9.992441 4.867470 9.752042 2.432618 11.072263 2.808462 8.613573 6.775932 9.165678 3.723862 11.264470 5.060608 11.755250 4.212838 8.790668 7.946741 7.545050 6.542157 9.241540 1.395031 11.814352 2.413999 10.130200 0.000000 6.438494 10.592763 5.060815 10.974466 2.808722 10.904333 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7.543107 2.546094 8.553800 3.924811 9.758837 2.591227 3.976751 3.340975 4.502705 5.810583 9.457133 6.173984 11.308311 6.978046 10.842828 7.138675 11.706345 3.731307 6.833837 0.000000 6.160722 1.021242 7.316083 2.063783 8.913780 4.517637 9.960207 4.764673 4.783206 2.070174 7.543312 3.343617 8.553833 2.546138 9.758908 3.924852 3.976838 2.591328 4.502724 3.340961 9.457439 5.810579 11.308494 6.174005 10.843134 6.978047 11.706593 7.138686 6.834139 3.731256 6.473647 0.000000 2.627563 8.249711 2.194905 9.297277 3.936647 10.645197 3.455471 11.776544 4.013442 6.849274 3.441707 9.359121 1.097678 10.568230 2.160658 11.701768 4.867898 6.226830 4.903245 6.256112 5.372909 11.005107 4.669257 13.058214 6.189481 12.345964 5.899511 13.319914 4.355952 8.560613 2.315821 8.648441 0.000000 8.249764 2.627589 9.297310 2.194902 10.645291 3.936657 11.776615 3.455471 6.849319 4.013475 9.359205 3.441711 10.568257 1.097677 11.701805 2.160661 6.226955 4.868044 6.256075 4.903174 11.005230 5.372917 13.058290 4.669257 12.346086 6.189487 13.320014 5.899512 8.560749 4.355945 8.648489 2.315896 10.725446 0.000000 4.587471 10.146088 3.459141 11.012487 3.468063 11.959684 2.187690 13.210865 5.927864 8.740372 3.935844 10.813609 2.157065 12.353640 1.096542 13.354036 7.009611 8.326227 6.482867 7.889614 4.661962 12.052788 2.743965 14.376731 4.922085 13.306005 4.135449 14.425514 5.028926 9.900704 4.615795 10.690691 2.486647 12.658572 0.000000 10.146055 4.587492 11.012438 3.459131 11.959672 3.468065 13.210867 2.187685 8.740334 5.927858 10.813574 3.935843 12.353622 2.157072 13.354030 1.096542 8.326257 7.009667 7.889524 6.482778 12.052780 4.661960 14.376743 2.743955 13.306007 4.922079 14.425526 4.135438 9.900675 5.028927 10.690660 4.615853 12.658552 2.486656 14.363575 0.000000 2.660448 4.608248 4.007203 5.912169 6.234593 7.843131 6.827927 8.715641 2.183402 3.449480 4.863063 6.417459 4.871034 7.021805 6.204128 8.313356 1.097114 2.166598 3.435871 3.911565 7.280171 8.622773 8.246674 10.121009 8.591259 10.011165 9.025850 10.699509 4.720387 5.903577 2.404697 4.675233 4.699914 6.980210 6.962145 9.172697 0.000000 4.608233 2.660477 5.912209 4.007180 7.843351 6.234426 8.715769 6.827853 3.449484 2.183396 6.417668 4.862882 7.021757 4.871126 8.313358 6.204175 2.166603 1.097114 3.911572 3.435865 8.623092 7.279927 10.121157 8.246592 10.011477 8.591032 10.699743 9.025694 5.903913 4.720084 4.675133 2.404834 6.980041 4.700141 9.172638 6.962258 2.483057 0.000000 2.755404 4.653562 2.915116 5.221902 3.835328 6.099662 4.873927 7.273382 2.184079 3.443028 2.691096 4.966073 4.175121 6.545092 4.981000 7.431384 3.434277 3.906601 1.093365 2.160408 4.445056 6.400947 6.112761 8.459580 5.754980 7.704691 6.484130 8.651035 2.230739 4.179290 3.700376 5.446100 4.761496 7.008927 5.991846 8.445613 4.348839 5.003692 0.000000 4.653592 2.755350 5.221955 2.915079 6.099777 3.835357 7.273527 4.873856 3.443031 2.184068 4.966140 2.691173 6.545201 4.174977 7.431521 4.980865 3.906598 3.434269 2.160418 1.093368 6.401056 4.445159 8.459743 6.112693 7.704823 5.755046 8.651192 6.484120 4.179333 2.230952 5.446112 3.700305 7.009030 4.761311 8.445764 5.991679 5.003689 4.348825 2.466547 0.000000 5.126492 7.983229 4.131403 8.188573 2.188304 8.043180 3.471428 9.469221 5.357693 6.897114 2.730465 7.337737 4.914711 9.581826 4.658322 10.133785 6.575078 7.243268 4.874182 5.744862 1.096788 7.595425 3.934902 10.322331 2.167543 8.635780 3.452676 9.962574 2.489097 6.281353 6.035057 8.884999 5.994712 10.314148 5.617006 11.220022 7.179718 8.237585 4.158322 5.787303 0.000000 7.982919 5.126488 8.188363 4.131409 8.043169 2.188303 9.469266 3.471429 6.896829 5.357587 7.337579 2.730472 9.581709 4.914721 10.133769 4.658327 7.242941 6.574813 5.744719 4.874169 7.595477 1.096788 10.322467 3.934902 8.635935 2.167543 9.962761 3.452675 6.281101 2.489127 8.884639 6.035043 10.314003 5.994722 11.220041 5.617006 8.237193 7.179411 5.787228 4.158514 6.567887 0.000000 6.317757 11.426404 4.944925 12.059858 3.477885 12.533910 2.184011 13.879670 7.470167 10.073026 4.673569 11.581194 4.125283 13.445626 2.740941 14.267584 8.705144 9.905973 7.681878 9.021641 3.935123 12.337738 1.097017 14.887636 3.448669 13.455242 2.169664 14.700538 5.619847 10.587183 6.637454 12.123370 4.830893 13.923077 2.515693 15.319328 8.834396 10.840807 6.960748 9.363022 5.031910 11.390282 0.000000 11.426265 6.317764 12.059719 4.944910 12.533812 3.477886 13.879619 2.184013 10.072893 7.470119 11.581050 4.673566 13.445554 4.125284 14.267539 2.740937 9.905881 8.705092 9.021505 7.681785 12.337625 3.935124 14.887611 1.097017 13.455163 3.448669 14.700500 2.169663 10.586998 5.619857 12.123227 6.637484 13.923017 4.830891 15.319311 2.515681 10.840715 8.834369 9.362849 6.960641 11.390125 5.031910 15.898053 0.000000 7.151580 10.457899 5.908272 10.612039 3.457896 10.251234 3.940151 11.670060 7.646282 9.369857 4.665906 9.689505 6.187389 11.977747 5.374486 12.441944 8.913407 9.685204 7.240778 8.173287 2.164395 9.617923 3.436212 12.384920 1.095852 10.480429 2.189565 11.856081 4.815561 8.654331 7.944272 11.367329 7.267592 12.741055 6.000965 13.515709 9.420398 10.681720 6.416172 8.145808 2.497505 8.561673 4.347499 13.462188 0.000000 10.457587 7.151578 10.611794 5.908270 10.251114 3.457894 11.670024 3.940154 9.369577 7.646184 9.689264 4.665910 11.977608 6.187396 12.441889 5.374487 9.684901 8.913173 8.173125 7.240735 9.617812 2.164394 12.384967 3.436212 10.480417 1.095852 11.856141 2.189566 8.653979 4.815588 11.366978 7.944269 12.740916 7.267597 13.515705 6.000959 10.681354 9.420131 8.145685 6.416274 8.561474 2.497505 13.462276 4.347499 10.210744 0.000000 7.620515 11.953468 6.220185 12.324336 3.957187 12.301485 3.455290 13.701003 8.492475 10.716583 5.388078 11.579485 5.900213 13.712594 4.676627 14.328249 9.790574 10.805805 8.374693 9.543255 3.442396 11.822904 2.168789 14.524048 2.192042 12.769656 1.095384 14.106253 5.995511 10.548444 8.188929 12.780979 6.828897 14.358611 4.846102 15.399165 10.106781 11.793313 7.537071 9.669399 4.349413 10.798763 2.506279 15.580593 2.513897 12.577745 0.000000 11.953231 7.620516 12.324127 6.220174 12.301338 3.957186 13.700933 3.455291 10.716367 8.492398 11.579261 5.388077 13.712479 5.900215 14.328185 4.676623 10.805600 9.790426 9.543094 8.374617 11.822739 3.442397 14.524027 2.168787 12.769553 2.192043 14.106219 1.095384 10.548138 5.995531 12.780725 8.188941 14.358511 6.828896 15.399147 4.846088 11.793075 10.106628 9.669234 7.537056 10.798523 4.349413 15.580614 2.506275 12.577630 2.513899 14.874387 0.000000 0.3088388 0.0653309 0.0544962 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= 295 295 295 295 295 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 16202 LenP2D= 49380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.00D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 295 295 295 295 295 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1110.37602112375 -1110.51957102596 -0.143549902205 -1110.70238500094 -0.182813974989 -1110.21172761598 0.490657384960 -1110.72010671473 -0.508379098751 -1110.77639593656 -0.056289221829 -1110.77691333312 -0.000517396556 -1110.77696109106 -0.000047757941 -1110.77696847550 -0.000007384444 -1110.77691047184 0.000058003660 -1110.77692452271 -0.000014050866 -1110.77692301109 0.000001511620 -1110.77692482566 -0.000001814567 -1110.77692483809 -0.000000012431 -1110.77692483865 -0.000000000557 -1110.77692483870 -0.000000000053 -1110.77692483871 -0.000000000015 -1110.77692484 17 1.106664627003e+03 -6.920479360162e+03 2.533133337949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 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. -1.89675400e-02 -9.54163887e-01 -2.58449501e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014852332 -0.020712647 -0.001161212 0.012794332 -0.021598370 -0.001401291 0.043989057 0.005991181 -0.011890426 -0.042097627 0.007751033 -0.011329376 0.012636034 -0.002920588 -0.002735339 -0.012682387 -0.003250021 -0.002642854 -0.013568505 0.001168236 0.005926907 0.013703907 0.001355803 0.005966102 -0.023378671 0.014227655 -0.000694966 0.026157504 0.014350664 -0.000609715 0.008977156 -0.002930954 -0.002416993 -0.009208737 -0.003523762 -0.002459141 -0.032865693 -0.003023462 0.011462028 0.032082014 -0.003315935 0.011127217 0.001411916 -0.023978190 0.002131643 -0.001568495 -0.023894826 0.002051956 0.002428334 -0.011547475 -0.004965113 -0.003241114 -0.011861389 -0.005238302 0.009997246 0.011468376 0.008308746 -0.010748417 0.011739247 0.008578600 0.002133170 0.023360929 -0.005994537 -0.002179001 0.023314522 -0.006020222 -0.012813905 0.017233646 0.001693981 0.012727529 0.017107960 0.001613690 0.023326353 0.003594952 -0.010511283 -0.023310305 0.003701460 -0.010479632 -0.023775984 -0.005036184 0.010670890 0.023876931 -0.004863458 0.010677948 0.004239128 -0.000485070 -0.001485217 -0.004197627 -0.000463645 -0.001470726 -0.002724397 -0.005678228 -0.000225422 0.002758038 -0.005650600 -0.000137472 0.000434270 -0.006348456 0.002265249 -0.000428177 -0.006268632 0.002238126 -0.005218262 0.000760835 0.002030337 0.005213305 0.000724522 0.002026679 -0.004221429 -0.002985196 -0.003814469 0.004228982 -0.002981626 -0.003820832 -0.005415503 0.002059703 0.001783063 0.005428020 0.002033499 0.001757036 0.005717243 -0.001241077 -0.002016411 -0.005766026 -0.001246045 -0.002030178 -0.004557980 -0.003517093 0.002594260 0.004599106 -0.003525759 0.002613340 0.001759884 0.006007943 -0.001956055 -0.001748526 0.005956363 -0.001944738 -0.004709778 0.004506274 0.000970936 0.004659422 0.004433884 0.000963186 0.043989057 0.011212936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1110.80109355495 -1110.80115341700 -0.000059862045 -1110.80115553697 -0.000002119978 -1110.80115514346 0.000000393518 -1110.80120769461 -0.000052551151 -1110.80121976761 -0.000012073000 -1110.80121805299 0.000001714621 -1110.80122016864 -0.000002115648 -1110.80122021579 -0.000000047158 -1110.80122021632 -0.000000000523 -1110.80122021639 -0.000000000072 -1110.80122021648 -0.000000000096 -1110.80122022 12 1.104972873191e+03 -6.847870374202e+03 2.497694446825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 939524096 MDV= 939313771 LenX= 939313771 LenY= 939210930 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. (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 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.15904 0.83123 0.80975 0.76735 0.95436 0.97173 1.20925 0.13635 0.18240 0.50473 1.15904 0.83123 0.80975 0.76735 0.95435 0.97172 1.20927 0.13635 0.18239 0.50475 1.17439 0.81410 0.76383 0.31472 0.87286 0.89200 0.80696 -0.12370 -0.14973 0.14838 1.17439 0.81410 0.76383 0.31473 0.87287 0.89197 0.80697 -0.12370 -0.14965 0.14832 1.17437 0.81380 0.75487 0.45833 0.90540 0.92206 0.77408 -0.28504 -0.09527 0.17141 1.17437 0.81380 0.75487 0.45833 0.90540 0.92206 0.77410 -0.28503 -0.09523 0.17137 1.17433 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0.24751 0.51632 0.24751 0.51644 0.25873 0.51644 0.25873 0.51625 0.25789 0.51625 0.25789 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.526175 -0.526186 0.486189 0.486174 0.405971 0.405974 0.379091 0.379090 0.477391 0.477378 -0.593902 -0.593900 -0.477656 -0.477654 -0.411691 -0.411693 -0.442598 -0.442594 -0.399301 -0.399327 -0.432863 -0.432861 -0.414403 -0.414403 -0.243009 -0.243009 -0.250339 -0.250338 0.269300 0.269311 0.295503 0.295500 0.223592 0.223598 0.234788 0.234789 0.228541 0.228547 0.268894 0.268904 0.235822 0.235823 0.236178 0.236177 0.224830 0.224830 0.225858 0.225858 0.00000 3.82652611e-05 -1.16530309e+00 -1.64416383e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -2.9619 -0.0418 2.9622 -147.0444 -134.6369 -173.9439 -0.0001 0.0023 0.5765 4.8306 17.2382 -22.0688 -0.0001 0.0023 0.5765 -0.0113 -36.0533 -0.4666 -0.0086 -50.3679 60.7495 0.0008 -9.4219 -27.7269 -0.0115 -18821.4445 -3897.2002 -353.6756 -0.3338 0.3490 -0.3636 44.2547 0.2971 31.6401 -3637.6469 -3883.4047 -857.3789 -27.2988 0.0543 -0.1415 0 -1110.8012202 7.416E-9 2.611E-5 3.5914645,12.8161816,-16.4076461,-0.0000471,0.001698,0.4285886 C01 [X(C26H20N2)] 0.0000383 -1.1653031 -0.0164416 @ -0.000027255 -0.000088707 0.000005947 0.000037703 -0.000080953 0.000004065 -0.000000819 0.000008946 -0.000030108 -0.000011652 0.000004053 -0.000029790 0.000075956 0.000059363 -0.000013845 -0.000076584 0.000056391 -0.000013882 -0.000091151 -0.000015813 0.000027753 0.000092407 -0.000013294 0.000028023 -0.000003487 0.000054436 -0.000002284 -0.000001154 0.000054019 -0.000000870 -0.000006908 0.000020796 -0.000007370 0.000008984 0.000021556 -0.000005625 0.000042094 0.000003895 0.000000565 -0.000035303 0.000004802 -0.000000014 0.000004978 0.000001202 -0.000018469 -0.000006619 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-0.000007100 0.000010227 -0.000000852 0.000007106 0.000010096 -0.000000750 0.000022111 0.000005156 -0.000011826 -0.000021992 0.000005131 -0.000011758 -0.000021251 -0.000006584 0.000004672 0.000021039 -0.000006595 0.000004622 340.2915999999998 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,15,16,13,14,17,19,18,20,11,12,7,8,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s5;s4s6;s3;s4;s7s13;s8s14;s9;s10s17;s9;s10s19;s5;s6;s7;s8;s21;s22;s23s25;s24s26;s11;s12;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000007142 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C26H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.2915999999998 0 1 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,15,16,13,14,17,19,18,20,11,12,7,8,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s5;s4s6;s3;s4;s7s13;s8s14;s9;s10s17;s9;s10s19;s5;s6;s7;s8;s21;s22;s23s25;s24s26;s11;s12;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17377.inp" -scrdir="/scratch/" chk=000007142-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 000007142 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000096 0.000026 0.004126 0.000931 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.869687e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2134.4018087648 320 752 320 95 95 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 48 48 48 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 0 0 340.2915999999998 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,15,16,13,14,17,19,18,20,11,12,7,8,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s5;s4s6;s3;s4;s7s13;s8s14;s9;s10s17;s9;s10s19;s5;s6;s7;s8;s21;s22;s23s25;s24s26;s11;s12;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.701769 0.000000 1.410296 6.736501 0.000000 6.736461 1.410312 7.610133 0.000000 3.786866 8.145321 2.468266 8.689277 0.000000 8.145130 3.786867 8.689142 2.468264 9.120739 0.000000 4.283375 9.259000 2.875929 9.909821 1.449593 10.482635 0.000000 9.258856 4.283377 9.909702 2.875914 10.482603 1.449593 11.817461 0.000000 1.417068 4.287699 2.557381 5.328911 4.545239 6.844972 5.343789 7.905446 0.000000 4.287700 1.417065 5.328956 2.557362 6.845157 4.545162 7.905587 5.343730 2.872142 0.000000 2.489377 6.816660 1.406391 7.464931 1.430957 8.152436 2.493243 9.469756 3.123068 5.480758 0.000000 6.816503 2.489370 7.464848 1.406391 8.152526 1.430958 9.469851 2.493238 5.480599 3.122987 7.062510 0.000000 2.430997 8.040141 1.442966 8.970745 2.839080 10.100121 2.460825 11.304277 3.786969 6.627761 2.454058 8.875415 0.000000 8.040125 2.431013 8.970733 1.442957 10.100194 2.839090 11.304340 2.460826 6.627739 3.786965 8.875457 2.454061 10.301005 0.000000 3.717430 9.172383 2.466092 9.996415 2.474161 10.890176 1.434818 12.156819 4.998051 7.771705 2.839319 9.754743 1.390250 11.356159 0.000000 9.172321 3.717445 9.996355 2.466079 10.890184 2.474166 12.156839 1.434817 7.771640 4.998028 9.754714 2.839318 11.356133 1.390253 12.331734 0.000000 2.442614 3.739197 3.767224 4.988934 5.844216 6.853752 6.606224 7.762271 1.422556 2.461931 4.420059 5.428000 4.856772 6.170013 6.149454 7.426357 0.000000 3.739184 2.442635 4.988971 3.767199 6.853944 5.844063 7.762389 6.606141 2.461933 1.422554 5.428183 4.419899 6.169983 4.856822 7.426373 6.149464 1.405727 0.000000 2.497965 3.776983 3.145234 4.539200 4.520307 5.768071 5.538246 6.877880 1.421889 2.462650 3.194847 4.488630 4.474653 5.875511 5.483211 6.886420 2.437807 2.814539 0.000000 3.776993 2.497942 4.539239 3.145207 5.768198 4.520253 6.878006 5.538166 2.462642 1.421889 4.488723 3.194819 5.875573 4.474581 6.886514 5.483129 2.814532 2.437803 1.407610 0.000000 4.992979 8.600633 3.789051 8.933674 1.436547 8.972629 2.479143 10.381886 5.503418 7.415601 2.504381 8.186282 4.275269 10.337996 3.779987 10.970379 6.782472 7.621854 5.207374 6.262889 0.000000 8.600368 4.992977 8.933482 3.789052 8.972590 1.436546 10.381901 2.479146 7.415353 5.503323 8.186126 2.504385 10.337889 4.275279 10.970354 3.779992 7.621583 6.782257 6.262743 5.207335 8.600625 0.000000 5.715076 10.569911 4.307362 11.138893 2.489043 11.517895 1.431711 12.880522 6.754092 9.243546 3.795735 10.598865 3.779483 12.534605 2.511494 13.315272 8.025949 9.160119 6.858594 8.158334 2.838117 11.283162 0.000000 10.569742 5.715080 11.138742 4.307348 11.517809 2.489042 12.880485 1.431713 9.243385 6.754031 10.598716 3.795732 12.534524 3.779484 13.315231 2.511492 9.159984 8.025858 8.158193 6.858510 11.283073 2.838118 13.865717 0.000000 6.232204 9.975355 4.933310 10.261998 2.465053 10.154734 2.844354 11.568227 6.851205 8.803356 3.779277 9.456599 5.116771 11.652532 4.278649 12.227522 8.140324 9.012325 6.569667 7.624816 1.397197 9.667487 2.449333 12.390503 0.000000 9.975082 6.232203 10.261784 4.933306 10.154637 2.465051 11.568202 2.844355 8.803106 6.851114 9.456395 3.779280 11.652412 5.116777 12.227477 4.278650 9.012062 8.140122 7.624659 6.569616 9.667404 1.397198 12.390548 2.449333 10.639615 0.000000 6.542413 10.891399 5.148354 11.300456 2.861885 11.378531 2.460376 12.774658 7.398384 9.639952 4.292732 10.599077 4.921153 12.696160 3.784367 13.352838 8.696609 9.712042 7.298186 8.484187 2.456480 10.972642 1.398046 13.650207 1.431740 11.980253 0.000000 10.891171 6.542414 11.300262 5.148344 11.378415 2.861883 12.774610 2.460377 9.639741 7.398307 10.598881 4.292731 12.696053 4.921155 13.352785 3.784364 9.711840 8.696461 8.484031 7.298113 10.972522 2.456481 13.650210 1.398044 11.980195 1.431740 13.297088 0.000000 2.763439 6.042371 2.176211 6.578181 2.177632 7.136268 3.475453 8.480472 2.881786 4.780089 1.093946 6.079430 3.454430 8.005959 3.932471 8.826603 4.110382 4.900391 2.652984 3.763843 2.722112 7.138606 4.663672 9.589605 4.113503 8.413969 4.918884 9.566924 0.000000 6.042135 2.763402 6.578063 2.176203 7.136398 2.177646 8.480596 3.475458 4.779849 2.881650 6.079436 1.093947 8.005885 3.454426 8.826629 3.932472 4.900095 4.110112 3.763726 2.652971 7.138841 2.722138 9.589802 4.663684 8.414264 4.113528 9.567196 4.918903 5.063750 0.000000 1.021242 6.160669 2.063770 7.316003 4.517632 8.913554 4.764656 9.960044 2.070146 4.783152 3.343630 7.543107 2.546093 8.553800 3.924811 9.758837 2.591227 3.976751 3.340975 4.502705 5.810583 9.457133 6.173985 11.308311 6.978046 10.842828 7.138675 11.706344 3.731307 6.833836 0.000000 6.160722 1.021242 7.316082 2.063783 8.913780 4.517637 9.960207 4.764674 4.783205 2.070174 7.543312 3.343618 8.553832 2.546139 9.758908 3.924853 3.976838 2.591327 4.502724 3.340961 9.457439 5.810579 11.308494 6.174006 10.843134 6.978047 11.706593 7.138687 6.834139 3.731256 6.473646 0.000000 2.627563 8.249711 2.194905 9.297277 3.936647 10.645198 3.455470 11.776544 4.013443 6.849274 3.441708 9.359121 1.097678 10.568230 2.160658 11.701768 4.867898 6.226830 4.903245 6.256112 5.372909 11.005107 4.669257 13.058215 6.189482 12.345964 5.899511 13.319914 4.355952 8.560614 2.315822 8.648441 0.000000 8.249764 2.627589 9.297310 2.194901 10.645290 3.936657 11.776615 3.455471 6.849318 4.013475 9.359205 3.441711 10.568257 1.097678 11.701804 2.160661 6.226955 4.868043 6.256075 4.903173 11.005230 5.372918 13.058291 4.669258 12.346086 6.189487 13.320014 5.899513 8.560749 4.355945 8.648489 2.315896 10.725446 0.000000 4.587471 10.146088 3.459141 11.012488 3.468063 11.959684 2.187690 13.210865 5.927864 8.740372 3.935844 10.813609 2.157065 12.353640 1.096542 13.354036 7.009611 8.326227 6.482867 7.889615 4.661961 12.052788 2.743965 14.376732 4.922085 13.306005 4.135449 14.425514 5.028926 9.900704 4.615795 10.690690 2.486647 12.658571 0.000000 10.146055 4.587492 11.012438 3.459130 11.959671 3.468064 13.210866 2.187685 8.740334 5.927858 10.813574 3.935843 12.353622 2.157071 13.354030 1.096542 8.326256 7.009667 7.889524 6.482778 12.052779 4.661960 14.376743 2.743955 13.306007 4.922079 14.425526 4.135438 9.900675 5.028926 10.690660 4.615853 12.658552 2.486656 14.363575 0.000000 2.660448 4.608247 4.007203 5.912169 6.234593 7.843131 6.827926 8.715641 2.183402 3.449479 4.863063 6.417459 4.871033 7.021805 6.204128 8.313355 1.097114 2.166598 3.435871 3.911565 7.280171 8.622773 8.246675 10.121010 8.591259 10.011165 9.025850 10.699509 4.720387 5.903577 2.404697 4.675232 4.699914 6.980209 6.962145 9.172696 0.000000 4.608233 2.660477 5.912209 4.007180 7.843351 6.234427 8.715768 6.827853 3.449484 2.183396 6.417668 4.862883 7.021756 4.871127 8.313358 6.204175 2.166604 1.097115 3.911572 3.435865 8.623092 7.279928 10.121158 8.246593 10.011477 8.591033 10.699743 9.025695 5.903914 4.720084 4.675132 2.404834 6.980042 4.700141 9.172638 6.962258 2.483057 0.000000 2.755404 4.653562 2.915116 5.221902 3.835328 6.099662 4.873927 7.273381 2.184078 3.443027 2.691097 4.966073 4.175121 6.545092 4.981000 7.431384 3.434276 3.906601 1.093365 2.160408 4.445057 6.400947 6.112762 8.459580 5.754981 7.704691 6.484130 8.651035 2.230739 4.179290 3.700376 5.446099 4.761496 7.008926 5.991847 8.445612 4.348838 5.003691 0.000000 4.653592 2.755350 5.221955 2.915080 6.099776 3.835357 7.273526 4.873856 3.443030 2.184069 4.966140 2.691174 6.545201 4.174978 7.431521 4.980866 3.906598 3.434269 2.160418 1.093368 6.401056 4.445159 8.459743 6.112694 7.704823 5.755046 8.651192 6.484121 4.179333 2.230952 5.446112 3.700306 7.009030 4.761311 8.445763 5.991679 5.003688 4.348825 2.466546 0.000000 5.126492 7.983228 4.131403 8.188573 2.188304 8.043181 3.471428 9.469221 5.357692 6.897114 2.730464 7.337737 4.914710 9.581827 4.658322 10.133785 6.575077 7.243268 4.874182 5.744862 1.096788 7.595425 3.934903 10.322331 2.167543 8.635780 3.452675 9.962574 2.489096 6.281354 6.035057 8.884999 5.994712 10.314148 5.617006 11.220021 7.179717 8.237585 4.158323 5.787303 0.000000 7.982919 5.126487 8.188363 4.131409 8.043168 2.188304 9.469265 3.471429 6.896828 5.357587 7.337579 2.730471 9.581708 4.914721 10.133768 4.658327 7.242940 6.574813 5.744718 4.874169 7.595477 1.096788 10.322467 3.934903 8.635935 2.167544 9.962760 3.452675 6.281101 2.489127 8.884638 6.035043 10.314003 5.994722 11.220041 5.617006 8.237192 7.179411 5.787227 4.158513 6.567887 0.000000 6.317757 11.426404 4.944925 12.059858 3.477886 12.533911 2.184011 13.879670 7.470167 10.073026 4.673569 11.581194 4.125284 13.445626 2.740941 14.267584 8.705143 9.905973 7.681878 9.021642 3.935123 12.337737 1.097016 14.887637 3.448669 13.455242 2.169665 14.700538 5.619847 10.587184 6.637454 12.123370 4.830893 13.923076 2.515693 15.319328 8.834396 10.840807 6.960749 9.363022 5.031910 11.390282 0.000000 11.426265 6.317764 12.059720 4.944910 12.533812 3.477886 13.879619 2.184013 10.072892 7.470119 11.581050 4.673566 13.445554 4.125283 14.267539 2.740937 9.905881 8.705092 9.021505 7.681785 12.337626 3.935124 14.887611 1.097016 13.455163 3.448669 14.700500 2.169664 10.586999 5.619856 12.123227 6.637484 13.923017 4.830891 15.319312 2.515681 10.840714 8.834369 9.362849 6.960642 11.390126 5.031911 15.898053 0.000000 7.151581 10.457899 5.908272 10.612039 3.457896 10.251234 3.940152 11.670059 7.646282 9.369857 4.665906 9.689505 6.187390 11.977747 5.374486 12.441944 8.913406 9.685204 7.240778 8.173288 2.164395 9.617923 3.436212 12.384921 1.095852 10.480429 2.189565 11.856080 4.815560 8.654331 7.944272 11.367328 7.267592 12.741055 6.000966 13.515708 9.420398 10.681720 6.416172 8.145808 2.497506 8.561673 4.347500 13.462188 0.000000 10.457587 7.151578 10.611794 5.908270 10.251113 3.457894 11.670023 3.940154 9.369576 7.646184 9.689264 4.665909 11.977607 6.187396 12.441888 5.374487 9.684901 8.913173 8.173125 7.240735 9.617812 2.164394 12.384967 3.436212 10.480417 1.095852 11.856140 2.189566 8.653979 4.815588 11.366978 7.944269 12.740916 7.267597 13.515705 6.000959 10.681354 9.420130 8.145684 6.416273 8.561474 2.497505 13.462276 4.347499 10.210743 0.000000 7.620515 11.953468 6.220185 12.324336 3.957188 12.301485 3.455290 13.701003 8.492475 10.716583 5.388077 11.579485 5.900213 13.712594 4.676626 14.328249 9.790573 10.805805 8.374692 9.543255 3.442396 11.822904 2.168788 14.524048 2.192042 12.769656 1.095384 14.106253 5.995511 10.548444 8.188928 12.780978 6.828897 14.358610 4.846102 15.399164 10.106781 11.793313 7.537071 9.669399 4.349413 10.798763 2.506278 15.580593 2.513897 12.577745 0.000000 11.953232 7.620516 12.324127 6.220174 12.301338 3.957186 13.700932 3.455291 10.716366 8.492398 11.579261 5.388077 13.712478 5.900214 14.328184 4.676623 10.805600 9.790426 9.543094 8.374617 11.822739 3.442396 14.524027 2.168787 12.769552 2.192042 14.106218 1.095384 10.548137 5.995530 12.780724 8.188941 14.358510 6.828896 15.399147 4.846088 11.793075 10.106628 9.669234 7.537056 10.798522 4.349413 15.580614 2.506276 12.577630 2.513899 14.874386 0.000000 C26H20N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2915999999998 AuxInfo=1/0/N:27,28,25,26,23,24,21,22,15,16,13,14,17,19,18,20,11,12,7,8,5,6,9,10,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:48NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s5;s6;s1;s2;s3s5;s4s6;s3;s4;s7s13;s8s14;s9;s10s17;s9;s10s19;s5;s6;s7;s8;s21;s22;s23s25;s24s26;s11;s12;s1;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3088388 0.0653309 0.0544962 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= 21736 NPrTT= 112276 LenC2= 16202 LenP2D= 49380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.00D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 295 295 295 295 295 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1110.42859358734 -1110.54960695154 -0.121013364204 -1110.71102466496 -0.161417713418 -1110.08368643569 0.627338229273 -1110.72825160879 -0.644565173106 -1110.80052610500 -0.072274496205 -1110.80111023601 -0.000584131016 -1110.80118175491 -0.000071518897 -1110.80119485341 -0.000013098498 -1110.80121444942 -0.000019596012 -1110.80121420428 0.000000245143 -1110.80121486202 -0.000000657745 -1110.80121495916 -0.000000097137 -1110.80121497549 -0.000000016329 -1110.80121497646 -0.000000000971 -1110.80121497665 -0.000000000191 -1110.80121497665 0.000000000002 -1110.80121498 17 1.104972935742e+03 -6.847870488951e+03 2.497694529468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819254. IVT= 330854 IEndB= 330854 NGot= 4160749568 MDV= 2841468235 LenX= 2841468235 LenY= 2841365394 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= 51360 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 4160748764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335502786. 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 1.42D+03 2.31D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 2.68D+02 4.81D+00. 144 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.56D+00 9.05D-02. 144 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 5.46D-04 1.77D-03. 108 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 1.11D-07 2.84D-05. 19 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 1.16D-11 2.03D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 2.89D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 706 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 360.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 548.601 0.003 403.660 0.006 2.964 130.006 910.856 0.008 925.217 0.021 9.611 220.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4361.800S 2017-04-14T09:35:54.000+02:00 -14.02977 -14.02977 -9.95243 -9.95243 -9.95034 -9.95031 -9.91355 -9.91354 -9.91170 -9.91137 -9.90935 -9.90935 -9.90893 -9.90893 -9.90774 -9.90774 -9.90755 -9.90723 -9.90184 -9.90184 -9.90145 -9.90144 -9.89948 -9.89948 -9.89914 -9.89914 -9.89669 -9.89669 -0.87438 -0.87124 -0.79071 -0.78765 -0.77093 -0.74159 -0.73339 -0.69834 -0.69751 -0.68749 -0.68335 -0.66618 -0.65292 -0.64685 -0.63987 -0.58654 -0.57462 -0.56267 -0.55785 -0.54227 -0.54058 -0.53459 -0.53087 -0.49200 -0.48833 -0.47963 -0.47631 -0.45883 -0.45825 -0.44178 -0.43574 -0.41101 -0.40456 -0.40112 -0.40028 -0.39637 -0.39022 -0.38128 -0.37687 -0.37552 -0.36825 -0.36745 -0.36699 -0.36254 -0.35562 -0.35341 -0.35235 -0.34045 -0.33001 -0.32609 -0.32495 -0.30856 -0.30284 -0.30097 -0.30040 -0.28730 -0.28703 -0.27688 -0.25984 -0.25123 -0.24262 -0.23154 -0.22375 -0.20435 -0.19661 -0.17896 -0.15252 -0.06697 -0.06351 -0.04376 -0.04337 -0.03154 -0.01559 -0.00564 0.00049 0.04517 0.05546 0.06346 0.06549 0.08569 0.09968 0.10175 0.10228 0.11041 0.11071 0.11677 0.12076 0.13064 0.13101 0.13613 0.13642 0.13650 0.14071 0.14575 0.14811 0.15749 0.15840 0.16508 0.16932 0.17221 0.17868 0.18625 0.18792 0.19830 0.20458 0.21607 0.21940 0.22231 0.22348 0.23452 0.23683 0.24098 0.24159 0.25182 0.25355 0.26105 0.26263 0.26598 0.26901 0.27224 0.27832 0.28726 0.28799 0.29835 0.30095 0.30333 0.30877 0.31584 0.32321 0.32753 0.32932 0.33892 0.33917 0.34435 0.34780 0.35110 0.35227 0.35367 0.35699 0.36117 0.36272 0.36782 0.36843 0.36882 0.37353 0.37627 0.37717 0.38045 0.38453 0.38475 0.39082 0.39419 0.39715 0.39871 0.40147 0.40682 0.40739 0.41002 0.41224 0.41311 0.41383 0.41969 0.42191 0.42727 0.43135 0.43492 0.43939 0.44687 0.45009 0.45105 0.45689 0.46251 0.46425 0.47966 0.48500 0.49396 0.49497 0.50431 0.50964 0.51178 0.53246 0.54688 0.54942 0.55677 0.57073 0.57686 0.58590 0.58685 0.59480 0.59926 0.60973 0.62017 0.62606 0.62864 0.63198 0.63525 0.64123 0.64153 0.65336 0.66866 0.67603 0.68508 0.71000 0.71813 0.73427 0.73871 0.74944 0.76463 0.76873 0.77322 0.78772 0.81747 0.82898 0.85693 0.85755 0.88003 0.90160 0.90575 0.91019 0.92257 0.92663 0.93586 0.94570 0.95648 0.96440 0.96825 0.98120 0.98257 0.98620 0.99002 0.99571 1.00864 1.01932 1.03215 1.04057 1.04790 1.05781 1.06780 1.08903 1.09716 1.13463 1.14369 1.14481 1.15851 1.16141 1.16760 1.18465 1.21058 1.21756 1.23183 1.23901 1.26652 1.29502 1.29621 1.34109 1.36986 1.40025 1.43275 1.44095 1.45399 1.47011 1.49519 1.50466 1.56214 22.26138 22.28416 22.32441 22.47458 22.47625 22.54390 22.56224 22.56946 22.57250 22.57535 22.57584 22.58921 22.59014 22.62698 22.68029 22.68048 22.69553 22.69791 22.70797 22.74304 22.74713 22.76589 22.76615 22.78261 22.79571 22.79935 31.52791 31.55761 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.526183 -0.526193 0.486180 0.486165 0.405973 0.405975 0.379088 0.379085 0.477419 0.477406 -0.593899 -0.593897 -0.477658 -0.477654 -0.411685 -0.411686 -0.442609 -0.442605 -0.399311 -0.399336 -0.432857 -0.432856 -0.414402 -0.414402 -0.243014 -0.243014 -0.250335 -0.250335 0.269296 0.269307 0.295503 0.295500 0.223594 0.223600 0.234787 0.234788 0.228543 0.228549 0.268895 0.268904 0.235821 0.235822 0.236178 0.236177 0.224832 0.224832 0.225857 0.225856 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.230680 -0.230693 0.486180 0.486165 0.405973 0.405975 0.379088 0.379085 0.477419 0.477406 -0.324602 -0.324590 -0.254064 -0.254054 -0.176898 -0.176898 -0.214066 -0.214056 -0.130416 -0.130432 -0.197037 -0.197034 -0.178225 -0.178225 -0.018182 -0.018182 -0.024479 -0.024479 0.00000 1.83229558e-05 -1.16506245e+00 2.79679454e-02 5.48600631e+02 2.77477725e-03 4.03660250e+02 5.83712269e-03 2.96442999e+00 1.30006333e+02 -3.1936 -1.5497 -0.2982 -0.0007 -0.0004 0.0011 17.8713 18.3941 27.8955 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8687 18.3912 27.8948 43.7125 64.7757 66.4617 117.4590 135.6932 145.6579 185.2537 186.7947 194.7476 231.6536 256.6607 292.4389 300.2424 317.6567 367.4895 386.1516 398.3872 401.3324 412.6949 416.0825 474.8632 475.1723 479.1390 489.0420 495.1683 503.9465 512.4859 518.6350 527.9973 537.4945 545.8517 600.5867 619.1603 634.5631 636.1582 646.2361 653.3246 702.1245 725.1011 739.6920 755.0836 755.7995 760.0677 761.2180 780.6381 782.1352 808.9459 816.8512 816.8624 827.2947 827.7635 851.2690 857.8823 868.2670 895.0584 903.1995 914.7454 916.1397 928.6892 948.1518 948.6804 955.9551 959.3648 965.3660 967.3546 971.7672 985.9268 985.9601 997.5559 1023.4540 1023.4888 1122.7038 1124.6784 1127.0207 1159.9808 1160.4360 1171.1422 1171.1536 1187.0855 1192.5559 1195.1975 1234.1093 1235.2326 1250.6877 1254.8996 1267.2948 1277.2806 1277.8220 1279.0019 1315.6733 1358.8447 1359.7689 1373.5862 1413.7157 1414.4493 1416.3115 1417.1781 1433.6288 1441.5198 1447.6138 1471.9575 1476.4780 1476.6222 1501.1198 1511.6531 1525.2353 1542.0592 1581.8216 1584.5129 1594.2368 1610.2486 1610.9721 1635.9148 1640.3473 1644.0592 3110.1573 3110.1854 3113.1014 3116.9308 3116.9511 3121.9617 3121.9802 3136.7937 3138.1986 3138.3015 3140.4236 3140.4883 3149.0530 3152.5997 3157.7370 3160.7440 3160.7874 3174.8967 3541.0491 3541.1249 4.9945 5.9345 4.3257 4.5898 4.0371 5.6406 4.9729 4.8219 5.4723 3.6836 3.9635 6.1415 5.1510 5.2291 4.2713 3.9676 5.8814 2.9293 4.0435 2.9936 3.0530 3.2046 3.2507 2.2823 2.4159 2.2506 1.6923 2.1838 3.7899 6.2571 3.8900 4.2835 3.4149 4.4817 5.6588 6.6700 6.7384 4.7326 2.9026 3.2945 4.1125 5.0290 3.9078 1.3460 1.4017 4.6800 4.6545 2.4830 2.7320 1.4222 1.4554 1.4379 4.7097 1.5818 3.8461 1.4483 1.6231 1.8143 2.1426 4.4707 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