Gaussian 09 GINC-KIMIK2070 CBGUSER 000260551 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.2701999999998 0 1 AuxInfo=1/0/N:25,26,21,22,16,17,12,13,18,19,23,24,14,9,11,8,15,20,10,6,7,4,5,3,2,1/E:(1,2)(3,4)(9,10)(11,12)/CRV: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/rA:50NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s1s8;s5;s6;s7;s9s10;s11;s12;s13s16;s15;s15;s2;s1;s1;s18s20;s19s20;s2;s2;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18031.inp" -scrdir="/scratch/" chk=000260551.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260551 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 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 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 25 25 25 26 26 26 10 21 22 20 25 26 4 5 8 6 9 7 11 7 12 13 10 27 14 28 14 15 29 16 30 17 31 32 18 19 17 33 34 23 35 24 36 23 24 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4265 1.4892 1.4895 1.4294 1.49 1.49 1.4324 1.4924 1.3798 1.4679 1.3847 1.4845 1.3396 1.4379 1.3842 1.3837 1.4258 1.0864 1.4021 1.0886 1.4106 1.4713 1.0951 1.4091 1.086 1.41 1.0895 1.087 1.4032 1.4029 1.3919 1.0886 1.088 1.3923 1.0903 1.3924 1.0902 1.4146 1.4144 1.1047 1.1012 1.1022 1.1011 1.1046 1.1023 1.0877 1.0877 1.1045 1.1022 1.1009 1.1022 1.1045 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 10 10 21 20 20 25 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 10 4 4 14 1 1 8 5 5 15 6 6 16 7 7 17 9 9 10 11 11 18 12 12 17 13 13 16 15 15 23 15 15 24 2 2 23 1 1 1 37 37 38 1 1 1 40 40 41 18 18 20 19 19 20 2 2 2 45 45 46 2 2 2 48 48 49 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 22 22 25 26 26 5 8 8 6 9 9 7 11 11 7 12 12 6 13 13 10 27 27 14 28 28 8 14 14 15 29 29 16 30 30 17 31 31 10 32 32 18 19 19 17 33 33 16 34 34 23 35 35 24 36 36 23 24 24 37 38 39 38 39 39 40 41 42 41 42 42 20 43 43 20 44 44 45 46 47 46 47 47 48 49 50 49 50 50 116.6119 116.5418 111.3874 116.1262 116.1272 111.1984 109.1333 121.1575 129.7084 108.2427 120.0099 131.7472 105.271 125.0745 129.6544 108.2275 130.9343 120.8379 109.125 130.7624 120.1116 118.862 120.5196 120.6105 119.2887 120.8035 119.9076 119.5194 120.6654 119.5283 125.5732 120.5797 113.8471 118.4192 121.1681 120.4126 118.7398 121.1904 120.0697 121.1506 118.3838 120.46 120.4863 120.2998 119.1971 120.9114 119.1297 119.9589 120.9794 119.0502 119.9704 120.6405 119.6114 119.7474 120.639 119.6645 119.695 120.5662 120.5768 118.5509 109.4482 113.7951 109.4603 108.5702 106.7736 108.5523 113.734 109.5535 109.4535 108.5302 108.5633 106.7675 120.4828 119.037 120.4742 120.4867 119.0252 120.482 109.4476 109.3919 113.8917 106.7714 108.5446 108.5472 109.4018 109.4388 113.8931 106.7695 108.5465 108.5445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 10 10 10 22 22 22 10 10 10 21 21 21 25 25 26 26 20 20 20 26 26 26 20 20 20 25 25 25 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 7 7 5 5 6 6 3 3 27 27 4 4 28 28 1 1 8 8 5 5 29 29 6 6 30 30 7 7 31 31 11 11 19 19 11 11 18 18 12 12 33 33 15 15 35 35 15 15 36 36 2 2 24 24 2 2 23 23 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 10 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 8 14 8 14 37 38 39 37 38 39 40 41 42 40 41 42 23 24 23 24 45 46 47 45 46 47 48 49 50 48 49 50 6 9 6 9 7 11 7 11 10 27 10 27 7 12 7 12 14 28 14 28 6 13 6 13 15 29 15 29 5 13 5 13 16 30 16 30 17 31 17 31 1 14 1 14 10 32 10 32 9 32 9 32 18 19 18 19 17 33 17 33 16 34 16 34 23 35 23 35 24 36 24 36 13 34 13 34 20 43 20 43 20 44 20 44 18 43 18 43 19 44 19 44 -162.8948 23.2854 -27.9691 158.2111 -57.3482 64.3075 -174.051 165.5148 -72.8295 48.812 -64.5522 57.0873 173.8391 72.6173 -165.7432 -48.9914 26.478 -159.9669 160.0409 -26.404 -57.7665 -174.427 63.9222 166.4837 49.8232 -71.8277 174.5434 57.8846 -63.7983 -49.7072 -166.3661 71.951 -0.1619 179.969 -179.8537 0.2772 0.2356 -179.8316 179.8927 -0.1744 -0.3293 -179.3169 -179.9508 1.0617 0.0196 -179.7821 179.8677 0.0659 -0.3519 179.8121 179.8147 -0.0213 -0.223 179.392 179.8484 -0.5366 179.1883 -0.7645 -0.8958 179.1514 0.1311 -179.5319 179.9566 0.2937 179.6812 -0.2312 -0.0996 179.9881 -179.8639 0.0099 -0.2844 179.5894 -173.4258 0.4649 5.5608 179.4515 0.5001 179.6429 -179.6623 -0.5195 173.2624 -5.8628 -0.5569 -179.682 -82.8755 98.6286 97.0801 -81.4158 -0.0937 179.9894 179.8194 -0.0975 0.0938 -179.9573 -179.7814 0.1674 -178.7257 1.581 -0.2134 -179.9067 178.8482 -1.5933 0.333 179.8916 0.0994 -179.849 -179.9844 0.0672 0.296 179.4053 179.9889 -0.9018 -0.5351 -179.6407 179.9065 0.8008 173.2004 -5.8961 -0.4833 -179.5797 -173.0808 6.0117 0.6021 179.6947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 16785 LenP2D= 51574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.53D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00198 0.00504 0.00521 0.00578 0.00653 0.00929 0.01269 0.01386 0.01468 0.01516 0.01654 0.01725 0.01732 0.01753 0.01759 0.01803 0.01839 0.01922 0.01928 0.01985 0.02016 0.02032 0.02034 0.02055 0.02079 0.02086 0.02089 0.02107 0.02110 0.02133 0.02138 0.02163 0.02173 0.02186 0.02189 0.02238 0.02424 0.04445 0.06906 0.06920 0.06934 0.06943 0.07080 0.07237 0.07261 0.07309 0.15300 0.15747 0.15922 0.15979 0.15996 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16016 0.16026 0.16048 0.16072 0.16125 0.16168 0.16225 0.17021 0.21953 0.22014 0.22432 0.22594 0.22954 0.22986 0.23285 0.23513 0.23728 0.24494 0.24611 0.24883 0.24933 0.24978 0.25012 0.25060 0.25307 0.26541 0.30983 0.32109 0.32401 0.33077 0.33136 0.33204 0.33249 0.33429 0.33436 0.33442 0.33442 0.33452 0.33489 0.33492 0.33571 0.33592 0.33694 0.34229 0.34468 0.34721 0.34802 0.34840 0.34946 0.34974 0.34989 0.35050 0.35094 0.35128 0.35278 0.35327 0.35471 0.35699 0.36096 0.38059 0.38267 0.39932 0.40626 0.41133 0.41307 0.41403 0.42784 0.43585 0.43830 0.44104 0.44485 0.45563 0.45650 0.46292 0.46932 0.47117 0.47452 0.48116 0.49159 0.55519 0.60012 RFO step: Lambda=-6.53266409D-08. 1 2 3 0.00169075 0.00000205 0.00000000 0.00000147 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.65293 2.77078 2.76991 2.64045 2.77504 2.77460 2.70250 2.82350 2.65715 2.77531 2.66198 2.82068 2.61216 2.72386 2.66503 2.67121 2.70747 2.06677 2.66297 2.07144 2.71429 2.76925 2.08204 2.67381 2.07119 2.67695 2.06541 2.06592 2.69702 2.69726 2.67835 2.07158 2.07112 2.65074 2.06795 2.65091 2.07416 2.70961 2.70819 2.09715 2.09767 2.08197 2.09799 2.09760 2.08195 2.06676 2.06657 2.09656 2.08122 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2.06592 2.69707 2.69724 2.67836 2.07159 2.07112 2.65072 2.06796 2.65095 2.07416 2.70960 2.70815 2.09701 2.09778 2.08198 2.09805 2.09751 2.08196 2.06675 2.06656 2.09658 2.08123 2.09506 2.08112 2.09646 2.09566 2.09646 2.09523 2.09145 2.09631 2.09579 2.09101 1.90476 2.11014 2.26785 1.88988 2.08847 2.30479 1.84076 2.13463 2.30715 1.89528 2.27578 2.11133 1.89335 2.30683 2.07918 2.09203 2.09693 2.09420 2.09295 2.10892 2.08131 2.10884 2.10562 2.06873 2.30348 2.00513 1.97435 2.07915 2.10581 2.09808 2.08818 2.11236 2.08239 2.11392 2.07493 2.09433 2.16448 2.08299 2.03240 2.09953 2.09314 2.09040 2.10784 2.08596 2.08939 2.12879 2.07957 2.07360 2.13613 2.07359 2.07333 2.11789 2.11869 2.04649 1.95210 1.95565 1.90990 1.88061 1.88102 1.88172 1.95519 1.95115 1.91096 1.88035 1.88187 1.88153 2.11421 2.07015 2.09867 2.10701 2.07563 2.10052 1.95476 1.91026 1.94801 1.88314 1.88285 1.88226 1.90998 1.95317 1.94954 1.88279 1.88287 1.88295 -3.13649 0.00338 -0.00574 3.13413 -1.04188 1.07201 -3.12497 2.11053 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000010 0.008563 0.001691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.403121e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 25 25 25 26 26 26 10 21 22 20 25 26 4 5 8 6 9 7 11 7 12 13 10 27 14 28 14 15 29 16 30 17 31 32 18 19 17 33 34 23 35 24 36 23 24 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4039 1.4662 1.4658 1.3973 1.4685 1.4683 1.4301 1.4941 1.4061 1.4686 1.4087 1.4926 1.3823 1.4414 1.4103 1.4135 1.4327 1.0937 1.4092 1.0962 1.4363 1.4654 1.1018 1.4149 1.096 1.4166 1.093 1.0932 1.4272 1.4273 1.4173 1.0962 1.096 1.4027 1.0943 1.4028 1.0976 1.4339 1.4331 1.1098 1.11 1.1017 1.1102 1.11 1.1017 1.0937 1.0936 1.1095 1.1013 1.1087 1.1013 1.1094 1.109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 10 10 21 20 20 25 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 3 3 10 4 4 14 1 1 8 5 5 15 6 6 16 7 7 17 9 9 10 11 11 18 12 12 17 13 13 16 15 15 23 15 15 24 2 2 23 1 1 1 37 37 38 1 1 1 40 40 41 18 18 20 19 19 20 2 2 2 45 45 46 2 2 2 48 48 49 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 22 22 25 26 26 5 8 8 6 9 9 7 11 11 7 12 12 6 13 13 10 27 27 14 28 28 8 14 14 15 29 29 16 30 30 17 31 31 10 32 32 18 19 19 17 33 33 16 34 34 23 35 35 24 36 36 23 24 24 37 38 39 38 39 39 40 41 42 41 42 42 20 43 43 20 44 44 45 46 47 46 47 47 48 49 50 49 50 50 120.1182 120.0457 119.8348 120.1089 120.0803 119.8076 109.1342 120.9005 129.9399 108.2822 119.6612 132.0539 105.4657 122.3043 132.194 108.5917 130.3927 120.9702 108.4817 132.1712 119.1291 119.867 120.145 119.9871 119.9181 120.8306 119.2513 120.8291 120.6437 118.5271 131.9874 114.8864 113.1137 119.1259 120.6536 120.2126 119.6439 121.0258 119.3159 121.1192 118.8869 119.9936 124.0231 119.3409 116.4462 120.2951 119.9291 119.7693 120.7694 119.5192 119.7112 121.9719 119.1538 118.8039 122.392 118.8084 118.7919 121.3503 121.3916 117.2518 111.8683 112.0319 109.4308 107.7483 107.7803 107.8075 112.0146 111.8047 109.4932 107.7331 107.8176 107.8069 121.1364 118.6094 120.2455 120.7246 118.9245 120.3497 111.9939 109.4527 111.6204 107.8881 107.8769 107.8508 109.4362 111.9083 111.7024 107.8719 107.8819 107.8834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 22 22 10 10 10 22 22 22 10 10 10 21 21 21 25 25 26 26 20 20 20 26 26 26 20 20 20 25 25 25 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 7 7 5 5 6 6 3 3 27 27 4 4 28 28 1 1 8 8 5 5 29 29 6 6 30 30 7 7 31 31 11 11 19 19 11 11 18 18 12 12 33 33 15 15 35 35 15 15 36 36 2 2 24 24 2 2 23 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 10 10 10 21 21 21 21 21 21 22 22 22 22 22 22 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 8 14 8 14 37 38 39 37 38 39 40 41 42 40 41 42 23 24 23 24 45 46 47 45 46 47 48 49 50 48 49 50 6 9 6 9 7 11 7 11 10 27 10 27 7 12 7 12 14 28 14 28 6 13 6 13 15 29 15 29 5 13 5 13 16 30 16 30 17 31 17 31 1 14 1 14 10 32 10 32 9 32 9 32 18 19 18 19 17 33 17 33 16 34 16 34 23 35 23 35 24 36 24 36 13 34 13 34 20 43 20 43 20 44 20 44 18 43 18 43 19 44 19 -179.7667 0.1224 -0.1713 179.7178 -59.8182 61.2973 -179.1917 120.5855 -118.2989 1.2121 -61.3245 59.7137 179.1214 118.272 -120.6898 -1.2821 0.5827 179.6472 -178.7664 0.2981 -62.4103 177.9874 58.6677 116.9406 -2.6617 -121.9814 -179.2396 61.2436 -59.8404 1.4093 -118.1074 120.8085 -1.9658 178.5602 179.6931 0.2191 2.15 -179.7843 -179.7065 -1.6408 -0.8658 178.7836 -178.8216 0.8278 0.9875 -176.5268 -179.6281 2.8575 0.3333 -179.6955 -178.994 0.9772 -1.5238 172.9049 -179.317 -4.8883 169.287 -9.3102 -13.2296 168.1732 0.3792 -174.8959 178.1715 2.8963 175.9543 -3.0264 -1.2979 179.7214 -176.1903 2.4207 -2.241 176.37 -179.163 0.9456 1.1871 -178.7043 -0.2347 179.9603 179.7936 -0.0114 179.7048 -0.4923 -0.4035 179.3994 -30.7657 154.425 147.8507 -26.9585 -0.9303 -179.9978 178.0551 -1.0125 0.0578 179.8971 -178.577 1.2622 -176.9985 -0.0882 -2.0519 174.8584 178.1458 -2.8777 2.9499 -178.0737 1.5702 -178.2688 -179.3608 0.8003 -0.4077 178.5153 -177.3285 1.5946 -1.3792 179.0277 179.6443 0.0511 -178.8648 2.2296 2.0335 -176.8721 179.7393 -0.6733 -1.1594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999998 AuxInfo=1/0/N:25,26,21,22,16,17,12,13,18,19,23,24,14,9,11,8,15,20,10,6,7,4,5,3,2,1/E:(1,2)(3,4)(9,10)(11,12)/CRV: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/rA:50NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s1s8;s5;s6;s7;s9s10;s11;s12;s13s16;s15;s15;s2;s1;s1;s18s20;s19s20;s2;s2;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.191322 0.000000 3.713689 8.092679 0.000000 4.231222 8.874766 1.432423 0.000000 5.057999 6.627038 1.492448 2.383411 0.000000 5.673335 8.129376 2.350129 1.467925 2.381178 0.000000 6.068160 6.708354 2.366090 2.354282 1.484543 1.437861 0.000000 2.464144 8.861495 1.379782 2.449657 2.600468 3.663392 3.723318 0.000000 3.750862 10.250342 2.439949 1.384711 3.693390 2.603669 3.717277 2.838940 0.000000 1.426460 10.272803 2.415786 2.809256 3.856753 4.254457 4.722479 1.425819 2.449896 0.000000 5.522976 5.719333 2.513869 3.669176 1.339570 3.689196 2.556649 3.143930 4.908132 4.554185 0.000000 6.793194 8.761479 3.709485 2.594883 3.694694 1.384205 2.454375 4.974132 3.296875 5.377843 4.948521 0.000000 7.441629 5.920599 3.731374 3.664488 2.607828 2.445037 1.383668 5.064979 4.978900 6.104998 3.242884 2.841604 0.000000 2.465168 10.878952 2.787142 2.404799 4.260912 3.829392 4.701982 2.450559 1.402134 1.410594 5.258036 4.676592 6.051043 0.000000 6.981160 4.249689 3.894685 4.871140 2.500455 4.523947 3.143368 4.615144 6.193756 6.023535 1.471296 5.579128 3.194009 6.674798 0.000000 8.052372 8.142032 4.695087 3.822846 4.256541 2.399618 2.791895 6.044610 4.681631 6.631690 5.318445 1.409109 2.438486 6.041595 5.583769 0.000000 8.328188 6.771924 4.703270 4.229757 3.841862 2.783032 2.403951 6.081208 5.360357 6.932992 4.630245 2.436855 1.410040 6.612143 4.574473 1.391938 0.000000 7.808988 3.741197 4.701310 5.562922 3.331506 5.081077 3.714964 5.453681 6.885413 6.827287 2.495722 5.999255 3.499198 7.425556 1.403235 5.840845 4.741639 0.000000 7.749907 3.741268 4.782050 5.709224 3.435468 5.288461 3.920987 5.467899 7.020300 6.855230 2.493130 6.244482 3.752407 7.510489 1.402922 6.115254 5.018740 2.420313 0.000000 9.786494 1.429391 6.664991 7.474168 5.203642 6.794551 5.361208 7.439751 8.844279 8.847985 4.296107 7.521765 4.702464 9.451750 2.825034 7.036373 5.711934 2.436701 2.436777 0.000000 1.489212 12.591137 4.890502 5.095490 6.318005 6.561405 7.174926 3.779944 4.260494 2.481064 6.899659 7.516848 8.558104 2.861814 8.365435 8.859153 9.310263 9.119672 9.185437 11.180301 0.000000 1.489516 10.881640 4.237001 5.107692 5.328146 6.456492 6.564080 2.864317 4.917608 2.480388 5.449036 7.697266 7.880695 3.762300 6.821939 8.852411 8.930982 7.570767 7.609542 9.526403 2.460537 0.000000 9.174259 2.469942 6.042181 6.838244 4.620706 6.201163 4.803560 6.820587 8.187115 8.204110 3.775517 6.963809 4.252975 8.785994 2.428757 6.565550 5.311478 1.392268 2.797302 1.414560 10.501507 8.894701 0.000000 9.124155 2.469973 6.105206 6.957612 4.696103 6.371814 4.964195 6.832153 8.300758 8.227560 3.773884 7.175616 4.462911 8.857939 2.428595 6.810101 5.559422 2.797193 1.392415 1.414447 10.559242 8.928643 2.431910 0.000000 12.017659 1.490036 8.808688 9.482445 7.341875 8.633420 7.262304 9.650231 10.855417 11.036235 6.550050 9.135544 6.351710 11.561210 5.112926 8.395932 7.026572 4.254530 4.904475 2.477725 13.359213 11.720604 2.867672 3.768558 0.000000 11.978944 1.490041 8.852744 9.570273 7.390362 8.758799 7.371307 9.658530 10.942747 11.053934 6.549143 9.300637 6.496532 11.616828 5.112906 8.591658 7.218942 4.904358 4.254770 2.477742 13.405096 11.746392 3.768790 2.867531 2.458878 0.000000 2.701326 8.517836 2.146313 3.437409 2.892864 4.494466 4.255605 1.086432 3.925304 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6.845257 2.182660 3.449865 6.840197 8.142485 9.185984 7.416889 7.972099 8.057056 9.194314 10.675622 11.594253 6.376786 2.649613 6.592626 0.000000 8.049028 5.500356 4.339192 4.547032 2.984102 3.462788 2.187532 5.600796 5.930507 6.794652 3.238014 3.948286 1.092969 6.908635 2.976694 3.446296 2.171962 2.522701 4.084456 4.394234 9.280359 8.324815 3.379693 4.666966 5.815547 6.682275 5.843213 6.413541 4.317388 5.043960 0.000000 2.711012 12.082149 3.912503 3.422480 5.386037 4.774475 5.772231 3.460923 2.160881 2.197316 6.368881 5.444458 7.113555 1.093235 7.810868 6.851879 7.569818 8.511444 8.765163 10.690545 2.510442 4.171327 9.910396 10.133329 12.788613 12.967777 4.373561 2.472935 6.182569 5.094483 7.947471 0.000000 9.010037 9.694332 5.767876 4.775499 5.404101 3.431398 3.936949 7.114954 5.466040 7.612139 6.537334 2.179789 3.452470 6.867643 6.979565 1.096234 2.180229 6.588209 8.238409 8.679200 9.733587 9.915174 7.500011 8.989965 9.706942 10.948614 7.926377 5.136281 7.463823 2.513448 4.343258 7.530046 0.000000 9.465706 7.431034 5.785357 5.358713 4.815526 3.912220 3.437317 7.182697 6.501698 8.092234 5.513551 3.446051 2.176652 7.770740 5.455781 2.179398 1.095987 4.831623 6.564670 6.557616 10.484421 10.044267 5.452864 7.039232 7.385215 8.674694 7.706546 6.574097 6.573941 4.350709 2.491820 8.659765 2.504850 0.000000 7.757314 4.621170 4.373192 4.935581 3.028195 4.249404 2.972380 5.372270 6.278146 6.652291 2.792276 5.047322 2.713198 7.016053 2.180852 4.870296 3.842826 1.094313 3.423217 3.451559 9.063528 7.823146 2.155061 3.909649 4.898382 5.919120 5.383744 6.923581 3.774354 6.068885 2.221455 8.071159 5.803190 4.230962 0.000000 7.071734 4.623279 4.969382 6.239705 4.011270 6.298170 5.086493 5.125806 7.395299 6.498576 2.693448 7.519188 5.400581 7.504039 2.179871 7.722998 6.781843 3.425221 1.097596 3.450776 8.527233 6.466810 3.904818 2.157707 5.919977 4.904016 4.433918 8.370759 2.440224 8.447487 4.810970 8.538594 8.772243 7.266384 4.337246 0.000000 2.143263 12.970808 5.162180 5.175650 6.618924 6.608162 7.353561 4.176757 4.184347 2.820468 7.274242 7.453251 8.732299 2.851971 8.724208 8.819981 9.379422 9.684753 9.387812 11.584455 1.109763 3.288767 11.041749 10.783073 13.867347 13.652759 4.671727 4.663783 6.757484 7.206611 9.420210 2.297933 9.565082 10.461783 9.459678 8.907221 0.000000 2.145487 12.847215 5.180462 5.200726 6.628283 6.639444 7.377598 4.184261 4.210543 2.833052 7.276453 7.504233 8.782115 2.875627 8.680017 8.885242 9.446803 9.489402 9.451071 11.478786 1.110039 3.276862 10.832310 10.804021 13.642221 13.615178 4.665028 4.691054 6.801038 7.261244 9.476004 2.321238 9.639490 10.541594 9.160174 9.096492 1.792987 0.000000 2.106759 13.049029 5.823192 6.162972 7.194675 7.630675 8.168460 4.573525 5.366496 3.393304 7.590323 8.637691 9.575762 3.957983 8.962498 9.977359 10.390067 9.969515 9.487986 11.700360 1.101729 2.572614 11.259751 10.837756 13.996667 13.642560 4.719777 6.001142 6.895308 8.510100 10.145546 3.598483 10.805082 11.471316 9.828496 8.944528 1.786646 1.787179 0.000000 2.144999 10.003154 4.216118 5.221831 5.138991 6.486277 6.457313 2.877000 5.201538 2.831453 5.050518 7.796536 7.770210 4.185186 6.210333 8.903524 8.890174 7.242527 6.591150 8.713517 3.276671 1.110207 8.399144 7.848470 10.983107 10.545918 2.319609 6.207214 4.197034 8.083657 8.059609 4.666490 9.909230 9.888741 7.278763 6.093352 4.167510 3.746370 3.342704 0.000000 2.142260 10.132809 4.182293 5.194898 5.110238 6.450699 6.419191 2.850364 5.186098 2.817290 5.022291 7.747696 7.702400 4.176813 6.245264 8.836269 8.811339 7.473539 6.468627 8.823953 3.288937 1.110003 8.642947 7.788275 11.235302 10.563437 2.301246 6.196121 4.094794 8.039128 7.978568 4.668672 9.836855 9.795552 7.633182 5.772282 3.777856 4.167555 3.353384 1.793143 0.000000 2.107138 11.546128 5.362612 6.173356 6.465052 7.555559 7.712572 3.958382 5.840234 3.392967 6.481254 8.783892 9.064741 4.574787 7.707791 9.986754 10.106902 8.832384 7.995260 10.253744 2.573594 1.101723 10.008475 9.278924 12.596207 11.997395 3.599996 6.739180 5.590680 8.922091 9.423652 4.719609 10.943123 11.135779 8.888924 7.352149 3.353155 3.344232 2.131219 1.787424 1.787137 0.000000 9.977576 2.723384 6.730449 7.363468 5.317121 6.588129 5.258578 7.623189 8.722822 8.968913 4.704215 7.215729 4.586222 9.436217 3.450442 6.713461 5.452247 2.152420 3.900125 2.198160 11.341184 9.839043 1.093681 3.448832 2.532240 4.184984 7.439263 9.355276 5.519468 8.270004 3.696092 10.500051 7.478169 5.372659 2.453803 4.997439 11.779320 11.479776 12.027863 9.209029 9.557277 10.860641 0.000000 9.457787 2.724916 7.142047 8.307330 5.943145 8.078853 6.700138 7.457554 9.571091 8.861961 4.652672 9.135465 6.561877 9.814275 3.456292 9.018959 7.825925 3.909939 2.155851 2.198518 10.921518 8.798299 3.449914 1.093581 4.187172 2.533379 6.785950 10.486030 4.709592 10.163132 5.661251 10.873280 9.980000 8.004413 5.002716 2.460357 11.344155 11.436273 11.318910 8.304484 8.143863 9.640997 4.372259 0.000000 11.828271 2.146542 8.852000 9.604692 7.470949 8.907590 7.567030 9.584610 10.945174 10.953279 6.643579 9.552318 6.911404 11.554934 5.263285 9.013696 7.730145 4.231954 5.189390 2.837134 13.225629 11.492111 2.895848 4.188482 1.109451 3.271246 9.231609 11.622849 7.258202 10.601032 5.975091 12.616143 9.724155 7.527266 4.701218 6.196398 13.749669 13.383063 13.810724 10.762661 11.189818 12.440027 2.340591 4.679019 0.000000 13.005291 2.108699 10.003207 10.787952 8.566495 10.044429 8.649402 10.735255 12.167130 12.145203 7.661429 10.657827 7.877167 12.784552 6.206625 10.017409 8.650271 5.366439 5.827080 3.388317 14.436439 12.602734 3.965141 4.576747 1.101337 2.576463 10.332330 12.855111 8.231947 11.737803 6.841378 13.866900 10.688090 8.317964 5.999456 6.730438 14.901871 14.690521 14.998843 11.941466 12.173597 13.539756 3.620549 4.738489 1.787302 0.000000 12.041788 2.141346 8.775661 9.409257 7.303594 8.533131 7.171758 9.668114 10.802512 11.053937 6.593589 9.032625 6.267478 11.546963 5.202153 8.309340 6.935130 4.171123 5.155754 2.805949 13.439176 11.815670 2.848552 4.167796 1.108676 3.297260 9.416924 11.411317 7.339051 10.110077 5.244531 12.625963 8.939460 6.552628 4.656657 6.170624 13.830086 13.656059 14.098133 11.222570 11.409526 12.818894 2.320532 4.678050 1.793101 1.786250 0.000000 12.807786 2.108248 10.142556 11.121420 8.768132 10.570276 9.131088 10.675285 12.477194 12.103341 7.646350 11.365192 8.545630 12.922070 6.208689 10.880415 9.514668 5.831065 5.366431 3.387918 14.271087 12.211705 4.576565 3.964999 2.575645 1.101282 10.104673 13.278592 7.979550 12.453059 7.483389 14.005478 11.659957 9.313971 6.728155 6.005198 14.733198 14.665891 14.718462 11.599882 11.654378 13.070034 4.736138 3.621588 3.332610 2.134535 3.365838 0.000000 11.435599 2.145251 9.108857 10.229834 7.851639 9.893605 8.478025 9.453948 11.521947 10.859494 6.597619 10.862104 8.159042 11.804511 5.252624 10.594822 9.312952 5.185291 4.216503 2.827252 12.898340 10.722137 4.177345 2.884671 3.277535 1.109403 8.769708 12.408804 6.734435 11.920249 7.171209 12.866517 11.486488 9.319921 6.180018 4.699554 13.414517 13.328039 13.265111 10.086345 10.167709 11.523419 4.662747 2.343990 3.735376 3.350625 4.169730 1.787035 0.000000 11.682978 2.142385 9.069365 10.085607 7.727999 9.600002 8.167863 9.568587 11.425455 10.991785 6.577117 10.452941 7.663695 11.832009 5.220118 10.048447 8.709208 5.172179 4.189689 2.814475 13.144978 11.089015 4.178537 2.859206 3.291411 1.108975 8.989801 12.252191 6.845273 11.531312 6.615658 12.911636 10.877344 8.596798 6.187595 4.671865 13.524960 13.633304 13.588604 10.597066 10.426178 11.949856 4.689851 2.318769 4.163996 3.349902 3.787467 1.786801 1.793377 0.000000 0.3125021 0.0968169 0.0754601 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= 292 293 293 293 293 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 16613 LenP2D= 50851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.02D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 292 293 293 293 293 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1036.63176900510 -1036.77764803714 -0.145879032036 -1036.97600348552 -0.198355448380 -1036.97966992404 -0.003666438523 -1037.00766627558 -0.027996351536 -1037.00880970706 -0.001143431485 -1037.00898056191 -0.000170854849 -1037.00900440322 -0.000023841306 -1037.00900686600 -0.000002462783 -1037.00894572640 0.000061139600 -1037.00896636045 -0.000020634051 -1037.00896232238 0.000004038071 -1037.00896679230 -0.000004469918 -1037.00896694834 -0.000000156044 -1037.00896695007 -0.000000001731 -1037.00896695035 -0.000000000279 -1037.00896695032 0.000000000028 -1037.00896695041 -0.000000000090 -1037.00896695 18 1.032448238452e+03 -6.603408674589e+03 2.436665484770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. 3.37586856e-01 -5.53527648e-01 -2.31261332e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007253455 -0.008042087 -0.019837673 0.006986090 0.021878676 0.000544849 0.009115810 0.012843203 -0.002503144 0.017246505 -0.003032891 0.000446918 -0.023654361 0.018505753 -0.002405898 -0.000469843 -0.018893365 0.001640698 -0.012642028 -0.006858265 0.000701108 -0.007292000 -0.005721366 -0.000014037 -0.008491481 0.004688744 -0.001081772 -0.003217670 -0.016688289 0.011182119 0.010827058 -0.019782152 0.002290469 -0.000907067 0.010809235 -0.000970137 0.015464162 0.003240380 -0.000093581 -0.006565472 0.007379597 -0.001309234 -0.007119114 -0.000583934 0.000091831 -0.008869837 0.011927009 -0.001157765 0.014109125 -0.002691846 0.000348234 -0.002451909 0.000409931 -0.004897638 -0.002002272 -0.000998960 0.004749959 0.016900618 -0.009861214 -0.000820452 0.002046108 0.002393125 0.015132379 0.001569798 0.002310498 0.015103177 0.005225617 0.000919569 -0.005497140 0.005572206 0.000660843 0.005384952 -0.001308582 -0.015837684 -0.000557543 -0.001392924 -0.015816200 -0.000362414 0.002119007 -0.002802138 -0.000078937 -0.002567275 0.004049675 -0.000499093 -0.006246844 -0.001658203 0.001075976 -0.005254475 0.003935411 -0.000323340 0.001626242 -0.000398024 -0.000106426 -0.003022121 0.000634130 -0.000442353 0.000931343 0.005285621 -0.000520144 0.004479775 0.003036596 -0.000312309 -0.002119480 0.000333265 -0.002784685 -0.002006231 0.000173342 0.003072874 -0.001067057 -0.002138937 -0.000975951 0.000891510 0.001197620 -0.007069181 0.001127477 -0.001485493 0.000281884 0.000972671 0.001084969 -0.006996380 -0.002469744 -0.001943867 -0.001181169 -0.001575187 0.000696121 0.000318887 0.000358165 0.000444147 -0.002941036 0.000635732 0.000367831 0.002939127 0.002517523 0.001231850 0.000369222 0.000568038 -0.000337164 0.001593472 -0.002167791 0.007061993 0.000415537 0.000464483 -0.000221898 -0.001664717 0.002541756 0.001244554 -0.000434944 -0.002162601 0.007050287 0.000155418 0.023654361 0.006912230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.03160471976 -1037.03162382082 -0.000019101056 -1037.03162387848 -0.000000057666 -1037.03162388433 -0.000000005852 -1037.03162392508 -0.000000040746 -1037.03162392640 -0.000000001319 -1037.03162392637 0.000000000031 -1037.03162392645 -0.000000000080 -1037.03162393 8 1.031577491468e+03 -6.539954843760e+03 2.405561435446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.028184 -14.012658 -9.945886 -9.934954 -9.934513 -9.932502 -9.924280 -9.924062 -9.901066 -9.899636 -9.899316 -9.897277 -9.897011 -9.896864 -9.896412 -9.891457 -9.890657 -9.889922 -9.887735 -9.887721 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0.171253 0.176597 0.180227 0.187690 0.189094 0.199623 0.205220 0.209447 0.212363 0.216353 0.219285 0.221161 0.221825 0.232503 0.235400 0.238014 0.244148 0.248797 0.256918 0.264286 0.272201 0.277877 0.282385 0.291666 0.297418 0.305249 0.306799 0.310909 0.317065 0.319873 0.323163 0.325095 0.329505 0.330424 0.333298 0.336300 0.344869 0.345862 0.349981 0.351380 0.353672 0.357236 0.358723 0.365709 0.367979 0.369887 0.372442 0.380196 0.381789 0.390692 0.401779 0.403568 0.405567 0.408712 0.412673 0.416598 0.418732 0.422458 0.423062 0.427771 0.433903 0.435684 0.440243 0.446847 0.447383 0.454061 0.458185 0.467892 0.474548 0.475830 0.483213 0.487295 0.493556 0.499682 0.517079 0.529401 0.535193 0.540077 0.544040 0.554704 0.565885 0.578859 0.583553 0.595382 0.603288 0.613433 0.621391 0.625101 0.635884 0.645703 0.649652 0.661324 0.675593 0.680140 0.682679 0.692154 0.700070 0.713356 0.735460 0.755157 0.757659 0.764228 0.776990 0.796189 0.823867 0.832623 0.842363 0.859958 0.869653 0.897641 0.910888 0.920181 0.934027 0.947795 0.955333 0.972271 0.983417 0.991334 0.995973 1.012944 1.019602 1.029875 1.033133 1.041658 1.048252 1.055137 1.059528 1.063838 1.077813 1.090658 1.097569 1.101409 1.104618 1.105257 1.108666 1.125236 1.137271 1.150318 1.156013 1.165720 1.175672 1.194643 1.208803 1.226314 1.230820 1.263872 1.274860 1.303861 1.312129 1.326287 1.341498 1.356841 1.377760 1.401527 1.445638 1.473599 1.487396 1.515372 1.566935 1.584302 22.278048 22.429954 22.479905 22.521234 22.532495 22.539332 22.565355 22.577010 22.578521 22.582731 22.605116 22.620727 22.631693 22.656560 22.683799 22.719344 22.742159 22.756519 22.766881 22.779199 22.798440 22.812275 22.827987 22.858964 31.548229 31.568420 22.047420 22.047441 15.957001 15.957849 15.957880 15.957001 15.957899 15.957934 15.954360 15.953526 15.954440 15.953569 15.953862 15.954438 15.954419 15.952726 15.951884 15.952171 15.954292 15.955974 15.954184 15.954657 15.955783 15.954762 15.953125 15.951557 1.830236 1.821744 1.473696 1.511546 1.508532 1.544480 1.573142 1.475064 1.582019 1.491401 1.560763 1.594076 1.602890 1.625740 1.615183 1.580147 1.526635 1.422420 1.566908 1.508364 1.531736 1.383837 1.234574 1.265370 1.270260 1.252782 1.357259 1.350702 1.006192 1.423153 0.997510 1.340362 1.194490 1.323108 1.295506 1.389845 1.208988 0.996307 1.240649 1.266889 0.993423 1.312685 1.477620 1.323905 1.160334 1.256799 1.029936 1.290445 1.045619 1.466617 1.536742 1.057905 1.385157 1.382092 1.351113 1.297905 1.442495 1.204674 1.175645 1.141002 1.156773 1.289997 1.333728 1.430809 1.490667 1.410095 1.403759 1.374742 1.468789 1.540453 1.566619 1.593283 1.444381 1.379764 1.190142 1.074908 1.194701 1.226996 1.111381 1.277725 1.296069 1.218737 1.361738 1.241066 1.256944 0.941984 1.342906 1.292647 1.177194 0.753575 1.225722 1.275226 1.179435 1.757711 1.289008 1.171325 1.260481 1.229632 1.386515 1.178280 1.392319 1.574793 1.164127 1.277796 1.517097 1.290267 1.192484 1.534000 1.533421 1.499851 1.241135 1.277461 1.269085 1.490745 1.657985 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2.761217 2.746527 2.748258 2.751287 2.698509 2.706262 2.711559 2.683277 2.655702 2.662522 2.694454 2.752353 2.860332 3.005293 2.986357 2.947194 2.952692 2.757169 2.939295 2.799199 2.860114 2.862414 2.820863 2.903588 2.946434 2.979669 3.081931 3.034182 3.938565 3.942883 57.413440 57.407684 57.407667 57.391463 57.392060 57.410653 57.394310 57.395951 57.411217 57.407831 57.406281 57.403064 57.400063 57.403574 57.407720 57.404995 57.396533 57.398236 57.393762 57.406726 57.387191 57.396322 57.381577 57.383928 80.069598 80.070040 1.031577491468D+03 PT10560.400S 2018-02-19T15:09:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.180580 -0.174017 0.000077 0.210175 0.461704 0.172911 0.024963 -0.563398 -0.452309 0.511002 -0.529004 -0.452633 -0.346114 -0.402511 0.335585 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.15905 0.83124 0.80459 0.70620 0.93143 0.95354 1.21502 0.05010 0.09662 0.41674 1.15907 0.83123 0.80763 0.69997 0.94637 1.09890 1.05061 0.08514 0.26934 0.20250 1.17435 0.81364 0.74933 0.49159 0.90263 0.92100 0.77929 -0.00696 -0.07135 0.19981 1.17427 0.81375 0.74629 0.44667 0.92253 0.89575 0.81647 -0.11560 -0.05995 0.18096 1.17436 0.81372 0.74909 0.44915 0.90288 0.89740 0.79367 -0.05753 -0.20829 0.19101 1.17435 0.81370 0.75261 0.45586 0.90597 0.92386 0.77621 -0.07320 -0.08481 0.21532 1.17434 0.81371 0.74808 0.48229 0.92249 0.89129 0.79050 -0.11562 -0.06391 0.21436 1.17425 0.81394 0.73705 0.59156 0.89687 0.93074 0.82281 0.14068 0.16523 0.28514 1.17436 0.81398 0.74696 0.56713 0.92506 0.92209 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H H H H H H H H H H H H H H H H H H H H H H -0.164534 -0.150745 0.046660 0.178858 0.294554 0.140127 0.142460 -0.558259 -0.432329 0.430429 -0.445036 -0.430403 -0.401635 -0.388949 0.453685 -0.245594 -0.277521 -0.423369 -0.429735 0.390291 -0.646737 -0.650128 -0.373606 -0.370158 -0.646673 -0.645943 0.245616 0.236900 0.216913 0.242098 0.276494 0.234854 0.220217 0.219573 0.277125 0.227696 0.231679 0.230904 0.213369 0.232048 0.231614 0.214909 0.238615 0.235449 0.234801 0.217147 0.238106 0.217332 0.234540 0.236292 0.00000 1.14636042e+00 -1.54721156e+00 2.08929397e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9138 -3.9326 0.5310 4.9232 -91.3544 -140.1138 -157.7631 3.8728 -1.7961 -9.3382 38.3894 -10.3700 -28.0194 3.8728 -1.7961 -9.3382 151.2805 -16.7723 19.1589 -33.1473 -111.9306 -0.2392 23.0148 -19.1142 13.1839 -3.0287 -10597.7080 -3952.7895 -595.1083 188.5467 -82.7926 400.5851 316.1319 -38.9454 456.0431 -2649.4036 -2434.6784 -834.0220 -25.8613 28.7614 82.7195 0 -1037.0316239 5.007E-9 2.318E-5 28.5415616,-7.7098446,-20.831717,2.8793113,-1.3353609,-6.9427347 C01 [X(C24H24N2)] 1.1463604 -1.5472116 0.2089294 @ 0.000025147 0.000023016 0.000027776 -0.000028172 0.000048998 0.000012907 0.000044714 0.000005844 -0.000016784 -0.000000313 0.000002951 0.000020349 -0.000101834 0.000071644 -0.000055712 -0.000010527 0.000012352 0.000000555 0.000017244 -0.000037306 0.000015628 -0.000020638 -0.000030893 0.000010396 0.000005016 0.000015873 -0.000007489 0.000006137 0.000036667 -0.000015044 0.000108032 -0.000064063 0.000080503 0.000000265 -0.000010917 0.000011047 -0.000000571 -0.000023555 -0.000013791 -0.000007260 -0.000041042 0.000014754 -0.000055733 0.000016548 -0.000022098 0.000009920 0.000006446 -0.000006529 -0.000012759 0.000013773 0.000003742 0.000035695 0.000013608 -0.000017927 0.000011548 -0.000006663 0.000004272 -0.000019473 -0.000008903 0.000012549 -0.000045088 0.000003708 0.000002605 0.000027311 -0.000037696 0.000019536 -0.000002831 -0.000010113 -0.000004115 0.000022126 -0.000006145 -0.000008345 0.000019341 -0.000006218 -0.000059748 0.000019067 -0.000052452 0.000008380 0.000001608 -0.000008335 -0.000011351 -0.000006731 -0.000002345 -0.000000694 -0.000020375 0.000009232 0.000008338 -0.000003938 0.000006945 -0.000000816 0.000008360 0.000008972 -0.000002840 -0.000000673 0.000008204 -0.000003461 -0.000010876 0.000001335 0.000000233 0.000007762 -0.000005868 0.000001415 -0.000011304 0.000000195 -0.000002854 -0.000004421 0.000001339 0.000000937 0.000015745 -0.000009675 -0.000006347 0.000003298 -0.000004453 -0.000007379 0.000005664 -0.000004976 0.000006865 -0.000000240 -0.000003402 -0.000010782 -0.000009557 0.000011107 -0.000016983 -0.000005997 0.000005252 0.000007604 0.000001570 0.000009419 0.000004156 0.000000140 0.000002658 0.000002252 -0.000004720 0.000000966 0.000009648 -0.000002955 0.000002267 0.000009120 -0.000003180 0.000003494 0.000007220 -0.000000472 0.000011922 -0.000003056 -0.000003694 0.000008950 -0.000002637 -0.000001377 0.000011339 -0.000006003 316.2701999999998 AuxInfo=1/0/N:25,26,21,22,16,17,12,13,18,19,23,24,14,9,11,8,15,20,10,6,7,4,5,3,2,1/E:(1,2)(3,4)(9,10)(11,12)/CRV: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/rA:50NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s1s8;s5;s6;s7;s9s10;s11;s12;s13s16;s15;s15;s2;s1;s1;s18s20;s19s20;s2;s2;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000260551 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C24H24N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2701999999998 0 1 AuxInfo=1/0/N:25,26,21,22,16,17,12,13,18,19,23,24,14,9,11,8,15,20,10,6,7,4,5,3,2,1/E:(1,2)(3,4)(9,10)(11,12)/CRV: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/rA:50NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s1s8;s5;s6;s7;s9s10;s11;s12;s13s16;s15;s15;s2;s1;s1;s18s20;s19s20;s2;s2;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18963.inp" -scrdir="/scratch/" chk=000260551-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260551 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 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 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000189 0.000045 0.095595 0.024424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.323340e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2065.7843015101 308 720 308 91 91 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 50 50 50 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 0 0 316.2701999999998 AuxInfo=1/0/N:25,26,21,22,16,17,12,13,18,19,23,24,14,9,11,8,15,20,10,6,7,4,5,3,2,1/E:(1,2)(3,4)(9,10)(11,12)/CRV: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/rA:50NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s1s8;s5;s6;s7;s9s10;s11;s12;s13s16;s15;s15;s2;s1;s1;s18s20;s19s20;s2;s2;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.070170 0.000000 3.743775 8.203222 0.000000 4.257910 9.118464 1.430104 0.000000 5.090004 6.798336 1.494131 2.382941 0.000000 5.702132 8.532558 2.349425 1.468633 2.381107 0.000000 6.110009 7.101131 2.376936 2.363123 1.492641 1.441402 0.000000 2.466810 8.838198 1.406103 2.467324 2.628126 3.686812 3.760964 0.000000 3.758176 10.483844 2.454259 1.408662 3.714042 2.629203 3.750369 2.849368 0.000000 1.403872 10.264211 2.456891 2.854117 3.896282 4.300320 4.777186 1.432732 2.478111 0.000000 5.512907 5.760853 2.520053 3.694089 1.382297 3.741692 2.628744 3.137013 4.940551 4.559089 0.000000 6.833953 9.326446 3.731579 2.613444 3.722814 1.410273 2.481653 5.016296 3.326625 5.437218 5.036820 0.000000 7.512298 6.536100 3.772430 3.692472 2.656886 2.461574 1.413541 5.134681 5.027382 6.186257 3.371270 2.855982 0.000000 2.467688 10.995430 2.819313 2.439317 4.295394 3.863273 4.747086 2.466049 1.409182 1.436342 5.282968 4.714818 6.115638 0.000000 6.910868 4.297070 3.934091 4.980295 2.601617 4.722598 3.374668 4.580465 6.296118 6.006344 1.465426 5.849771 3.555804 6.722704 0.000000 8.108258 8.881923 4.735269 3.852734 4.309492 2.435843 2.840829 6.106594 4.719814 6.705042 5.445859 1.414918 2.463689 6.090017 5.937434 0.000000 8.397218 7.545828 4.747547 4.264947 3.894705 2.816397 2.446547 6.151568 5.412271 7.016278 4.762007 2.456430 1.416579 6.676276 4.952482 1.417322 0.000000 7.899799 3.749659 4.665372 5.452074 3.245615 4.889830 3.503525 5.518796 6.814589 6.892336 2.554376 5.796339 3.264172 7.430336 1.427202 5.630206 4.508952 0.000000 7.527985 3.746224 4.992230 6.161453 3.802005 6.010454 4.680952 5.385649 7.420814 6.809431 2.496912 7.152275 4.795406 7.695047 1.427327 7.211940 6.164173 2.426650 0.000000 9.701859 1.397268 6.811520 7.755545 5.417822 7.237470 5.807258 7.447342 9.112047 8.874040 4.363663 8.114836 5.380994 9.603391 2.899896 7.793983 6.514728 2.470535 2.464932 0.000000 1.466235 12.518896 4.943845 5.144186 6.374728 6.611820 7.240145 3.808130 4.280888 2.487260 6.920325 7.572517 8.648480 2.871894 8.336933 8.927363 9.396501 9.279324 8.987726 11.146884 0.000000 1.465771 10.616536 4.278313 5.158517 5.363557 6.507909 6.617823 2.872276 4.964018 2.485948 5.413656 7.769788 7.965614 3.809068 6.678257 8.939539 9.021046 7.787510 7.050365 9.297210 2.537076 0.000000 9.211769 2.468406 6.060655 6.842533 4.633443 6.200965 4.804019 6.866872 8.211027 8.255887 3.836280 6.991425 4.306114 8.829599 2.474789 6.634033 5.383679 1.402710 2.807341 1.433862 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6.413541 4.317388 5.043960 0.000000 2.711012 12.082149 3.912504 3.422481 5.386037 4.774475 5.772232 3.460923 2.160880 2.197316 6.368881 5.444458 7.113555 1.093235 7.810868 6.851879 7.569817 8.511444 8.765163 10.690546 2.510443 4.171327 9.910396 10.133330 12.788613 12.967778 4.373561 2.472934 6.182569 5.094483 7.947471 0.000000 9.010037 9.694332 5.767876 4.775498 5.404101 3.431398 3.936948 7.114953 5.466041 7.612138 6.537334 2.179789 3.452470 6.867642 6.979565 1.096234 2.180229 6.588209 8.238409 8.679200 9.733587 9.915175 7.500010 8.989964 9.706942 10.948613 7.926376 5.136281 7.463823 2.513448 4.343258 7.530045 0.000000 9.465707 7.431034 5.785357 5.358713 4.815526 3.912220 3.437317 7.182698 6.501698 8.092234 5.513551 3.446052 2.176652 7.770740 5.455781 2.179399 1.095988 4.831623 6.564670 6.557615 10.484421 10.044268 5.452863 7.039231 7.385215 8.674694 7.706546 6.574098 6.573941 4.350710 2.491820 8.659765 2.504850 0.000000 7.757314 4.621171 4.373191 4.935581 3.028195 4.249404 2.972380 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2.833052 7.276453 7.504232 8.782115 2.875627 8.680016 8.885242 9.446802 9.489402 9.451071 11.478786 1.110039 3.276862 10.832309 10.804020 13.642221 13.615178 4.665028 4.691054 6.801037 7.261244 9.476004 2.321239 9.639490 10.541594 9.160173 9.096491 1.792986 0.000000 2.106759 13.049029 5.823192 6.162972 7.194675 7.630675 8.168460 4.573525 5.366496 3.393304 7.590323 8.637690 9.575762 3.957983 8.962498 9.977360 10.390067 9.969515 9.487987 11.700360 1.101729 2.572614 11.259751 10.837756 13.996667 13.642560 4.719777 6.001142 6.895308 8.510100 10.145546 3.598483 10.805082 11.471316 9.828496 8.944528 1.786646 1.787178 0.000000 2.144999 10.003154 4.216118 5.221832 5.138991 6.486277 6.457314 2.877000 5.201538 2.831454 5.050518 7.796536 7.770210 4.185186 6.210333 8.903524 8.890174 7.242527 6.591150 8.713517 3.276671 1.110208 8.399144 7.848470 10.983107 10.545919 2.319609 6.207214 4.197034 8.083657 8.059609 4.666491 9.909230 9.888741 7.278763 6.093351 4.167510 3.746370 3.342704 0.000000 2.142259 10.132809 4.182293 5.194898 5.110238 6.450698 6.419191 2.850364 5.186098 2.817290 5.022290 7.747695 7.702399 4.176813 6.245264 8.836269 8.811339 7.473538 6.468627 8.823953 3.288937 1.110003 8.642947 7.788275 11.235302 10.563437 2.301246 6.196121 4.094794 8.039127 7.978568 4.668671 9.836855 9.795552 7.633181 5.772281 3.777857 4.167554 3.353384 1.793143 0.000000 2.107138 11.546128 5.362612 6.173356 6.465052 7.555559 7.712572 3.958382 5.840234 3.392967 6.481254 8.783892 9.064741 4.574787 7.707791 9.986754 10.106902 8.832384 7.995260 10.253745 2.573594 1.101722 10.008475 9.278924 12.596207 11.997396 3.599996 6.739179 5.590679 8.922090 9.423652 4.719609 10.943123 11.135780 8.888923 7.352149 3.353155 3.344232 2.131219 1.787424 1.787137 0.000000 9.977577 2.723383 6.730449 7.363469 5.317121 6.588129 5.258578 7.623190 8.722822 8.968913 4.704215 7.215730 4.586223 9.436217 3.450442 6.713462 5.452248 2.152421 3.900125 2.198159 11.341185 9.839044 1.093680 3.448832 2.532239 4.184984 7.439264 9.355277 5.519469 8.270005 3.696093 10.500052 7.478169 5.372660 2.453804 4.997439 11.779321 11.479776 12.027864 9.209029 9.557277 10.860642 0.000000 9.457787 2.724915 7.142047 8.307330 5.943144 8.078852 6.700138 7.457554 9.571091 8.861961 4.652673 9.135465 6.561876 9.814275 3.456292 9.018958 7.825924 3.909939 2.155851 2.198517 10.921519 8.798300 3.449914 1.093580 4.187171 2.533379 6.785951 10.486030 4.709592 10.163132 5.661250 10.873280 9.979999 8.004413 5.002716 2.460357 11.344155 11.436273 11.318910 8.304485 8.143863 9.640997 4.372258 0.000000 11.828272 2.146543 8.852000 9.604692 7.470949 8.907590 7.567030 9.584611 10.945174 10.953279 6.643580 9.552319 6.911404 11.554934 5.263286 9.013696 7.730146 4.231955 5.189390 2.837135 13.225630 11.492112 2.895849 4.188483 1.109452 3.271246 9.231609 11.622850 7.258203 10.601032 5.975091 12.616143 9.724154 7.527266 4.701218 6.196399 13.749670 13.383063 13.810725 10.762662 11.189818 12.440027 2.340590 4.679019 0.000000 13.005291 2.108699 10.003206 10.787951 8.566494 10.044428 8.649401 10.735255 12.167129 12.145202 7.661429 10.657826 7.877167 12.784551 6.206625 10.017408 8.650271 5.366439 5.827079 3.388316 14.436439 12.602734 3.965141 4.576746 1.101336 2.576463 10.332329 12.855110 8.231946 11.737802 6.841377 13.866900 10.688090 8.317963 5.999456 6.730438 14.901871 14.690520 14.998843 11.941466 12.173596 13.539755 3.620548 4.738489 1.787301 0.000000 12.041789 2.141347 8.775661 9.409257 7.303594 8.533131 7.171758 9.668114 10.802512 11.053937 6.593589 9.032625 6.267478 11.546964 5.202153 8.309340 6.935130 4.171124 5.155755 2.805949 13.439177 11.815671 2.848552 4.167796 1.108676 3.297260 9.416924 11.411318 7.339052 10.110077 5.244531 12.625963 8.939460 6.552628 4.656658 6.170624 13.830087 13.656059 14.098134 11.222570 11.409526 12.818894 2.320532 4.678049 1.793101 1.786249 0.000000 12.807787 2.108248 10.142556 11.121420 8.768132 10.570275 9.131088 10.675286 12.477194 12.103341 7.646351 11.365192 8.545630 12.922071 6.208689 10.880415 9.514668 5.831066 5.366431 3.387918 14.271088 12.211706 4.576566 3.964999 2.575645 1.101282 10.104674 13.278593 7.979551 12.453059 7.483389 14.005478 11.659957 9.313971 6.728156 6.005199 14.733199 14.665891 14.718462 11.599883 11.654379 13.070034 4.736138 3.621588 3.332610 2.134535 3.365838 0.000000 11.435599 2.145250 9.108857 10.229834 7.851639 9.893605 8.478025 9.453948 11.521948 10.859494 6.597619 10.862104 8.159042 11.804511 5.252624 10.594822 9.312952 5.185291 4.216503 2.827252 12.898340 10.722138 4.177345 2.884671 3.277534 1.109403 8.769709 12.408804 6.734435 11.920249 7.171209 12.866517 11.486488 9.319921 6.180018 4.699555 13.414518 13.328039 13.265111 10.086345 10.167709 11.523420 4.662746 2.343990 3.735377 3.350625 4.169730 1.787035 0.000000 11.682978 2.142385 9.069365 10.085607 7.727999 9.600001 8.167863 9.568587 11.425455 10.991784 6.577117 10.452941 7.663694 11.832009 5.220118 10.048447 8.709208 5.172179 4.189689 2.814475 13.144978 11.089015 4.178538 2.859206 3.291411 1.108975 8.989801 12.252191 6.845273 11.531311 6.615658 12.911636 10.877343 8.596797 6.187595 4.671865 13.524960 13.633303 13.588604 10.597066 10.426178 11.949856 4.689851 2.318769 4.163997 3.349902 3.787467 1.786802 1.793377 0.000000 C24H24N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2701999999998 AuxInfo=1/0/N:25,26,21,22,16,17,12,13,18,19,23,24,14,9,11,8,15,20,10,6,7,4,5,3,2,1/E:(1,2)(3,4)(9,10)(11,12)/CRV: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/rA:50NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s1s8;s5;s6;s7;s9s10;s11;s12;s13s16;s15;s15;s2;s1;s1;s18s20;s19s20;s2;s2;s8;s9;s11;s12;s13;s14;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3125021 0.0968169 0.0754601 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= 20910 NPrTT= 106648 LenC2= 16613 LenP2D= 50851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.02D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 293 293 293 293 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1036.66218591912 -1036.79142921048 -0.129243291361 -1036.96133710770 -0.169907897213 -1036.40758450923 0.553752598464 -1036.96332432676 -0.555739817526 -1037.03084993229 -0.067525605531 -1037.03152873176 -0.000678799470 -1037.03155132207 -0.000022590306 -1037.03157879853 -0.000027476462 -1037.03158046023 -0.000001661705 -1037.03157500640 0.000005453830 -1037.03159689830 -0.000021891896 -1037.03159554259 0.000001355707 -1037.03159706801 -0.000001525419 -1037.03159708156 -0.000000013554 -1037.03159708213 -0.000000000567 -1037.03159708227 -0.000000000137 -1037.03159708227 0.000000000001 -1037.03159708233 -0.000000000061 -1037.03159708 19 1.031577583607e+03 -6.539955001338e+03 2.405561519138e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 2.27D+03 3.75D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 4.08D+02 3.38D+00. 150 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 2.22D+00 1.04D-01. 150 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 8.73D-04 2.57D-03. 94 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 9.02D-08 1.88D-05. 12 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.01D-11 2.80D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 5.33D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 709 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 573.686 8.841 360.477 4.426 10.988 142.837 1096.443 50.142 756.487 14.061 40.416 244.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9245.700S 2018-02-19T15:48:36.000+01:00 -14.02817 -14.01266 -9.94589 -9.93496 -9.93451 -9.93250 -9.92428 -9.92406 -9.90106 -9.89965 -9.89931 -9.89729 -9.89701 -9.89686 -9.89641 -9.89146 -9.89066 -9.88992 -9.88773 -9.88772 -9.88490 -9.88472 -9.88455 -9.88401 -9.88370 -9.88014 -0.87154 -0.85734 -0.78854 -0.76611 -0.74367 -0.71575 -0.69439 -0.67997 -0.67530 -0.66315 -0.65808 -0.64948 -0.64160 -0.63582 -0.59974 -0.58673 -0.56267 -0.54434 -0.53223 -0.51669 -0.50937 -0.49578 -0.48337 -0.47354 -0.45516 -0.44282 -0.43818 -0.42846 -0.41906 -0.41638 -0.40708 -0.39928 -0.39783 -0.38920 -0.38074 -0.37484 -0.37324 -0.36954 -0.36792 -0.36478 -0.35858 -0.35740 -0.34975 -0.34599 -0.34443 -0.34106 -0.34013 -0.33439 -0.32373 -0.31820 -0.30368 -0.29964 -0.29522 -0.28828 -0.27627 -0.27046 -0.26818 -0.25260 -0.23897 -0.22000 -0.20639 -0.19848 -0.19075 -0.15387 -0.14385 -0.07445 -0.03413 -0.02992 -0.00898 -0.00278 0.02782 0.05162 0.06587 0.07527 0.07739 0.08366 0.09092 0.09562 0.09796 0.10550 0.11138 0.12000 0.12254 0.12799 0.13400 0.13622 0.13736 0.13880 0.14218 0.14524 0.14540 0.14893 0.15515 0.15844 0.16049 0.16716 0.17125 0.17659 0.18022 0.18770 0.18910 0.19963 0.20524 0.20945 0.21237 0.21636 0.21928 0.22116 0.22182 0.23250 0.23539 0.23802 0.24414 0.24880 0.25694 0.26431 0.27221 0.27789 0.28238 0.29167 0.29744 0.30526 0.30682 0.31090 0.31707 0.31983 0.32315 0.32510 0.32950 0.33043 0.33329 0.33630 0.34488 0.34587 0.34999 0.35138 0.35367 0.35724 0.35873 0.36569 0.36798 0.36986 0.37242 0.38020 0.38177 0.39070 0.40176 0.40355 0.40558 0.40871 0.41266 0.41658 0.41871 0.42247 0.42304 0.42778 0.43389 0.43573 0.44023 0.44687 0.44738 0.45404 0.45818 0.46789 0.47454 0.47582 0.48321 0.48730 0.49355 0.49968 0.51706 0.52941 0.53520 0.54007 0.54401 0.55470 0.56587 0.57882 0.58356 0.59536 0.60329 0.61343 0.62136 0.62512 0.63588 0.64568 0.64967 0.66133 0.67558 0.68013 0.68267 0.69213 0.70006 0.71336 0.73546 0.75516 0.75767 0.76424 0.77699 0.79620 0.82387 0.83263 0.84238 0.85997 0.86966 0.89764 0.91090 0.92018 0.93403 0.94781 0.95535 0.97229 0.98343 0.99132 0.99598 1.01295 1.01961 1.02989 1.03313 1.04164 1.04825 1.05513 1.05954 1.06384 1.07781 1.09064 1.09757 1.10140 1.10462 1.10522 1.10867 1.12523 1.13729 1.15034 1.15600 1.16570 1.17566 1.19460 1.20882 1.22635 1.23076 1.26388 1.27486 1.30388 1.31215 1.32630 1.34151 1.35684 1.37777 1.40153 1.44563 1.47359 1.48740 1.51539 1.56694 1.58427 22.27805 22.42996 22.47991 22.52123 22.53250 22.53933 22.56536 22.57701 22.57852 22.58273 22.60512 22.62073 22.63169 22.65656 22.68380 22.71934 22.74216 22.75652 22.76688 22.77920 22.79844 22.81227 22.82798 22.85896 31.54824 31.56842 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.164495 -0.150675 0.046797 0.178875 0.294271 0.140214 0.142477 -0.558222 -0.432362 0.430480 -0.444966 -0.430425 -0.401550 -0.388980 0.453847 -0.245652 -0.277503 -0.423509 -0.429744 0.390110 -0.646667 -0.650170 -0.373561 -0.370134 -0.646613 -0.645966 0.245565 0.236901 0.216883 0.242096 0.276457 0.234850 0.220233 0.219561 0.277119 0.227722 0.231662 0.230873 0.213342 0.232026 0.231628 0.214930 0.238611 0.235425 0.234806 0.217122 0.238109 0.217327 0.234551 0.236322 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 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 -0.164495 -0.150675 0.046797 0.178875 0.294271 0.140214 0.142477 -0.312657 -0.195461 0.430480 -0.228082 -0.188328 -0.125093 -0.154130 0.453847 -0.025419 -0.057942 -0.146390 -0.202022 0.390110 0.029209 0.028414 -0.134950 -0.134709 0.043425 0.042234 0.00000 -1.23222171e+00 -1.48852360e+00 1.35157802e-01 5.73686134e+02 8.84109778e+00 3.60476870e+02 4.42553693e+00 1.09878671e+01 1.42837042e+02 -5.2429 -3.6735 -0.0006 -0.0001 0.0005 2.4319 24.9548 30.3514 37.8457 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9173 30.3404 37.8248 55.8446 57.1247 74.0818 90.1860 97.8054 102.5205 121.3794 130.0575 146.6626 160.7867 188.8081 197.2466 199.8194 212.3828 239.0088 245.8842 264.6717 299.8132 313.5304 347.0659 372.7146 400.4164 411.7225 423.3141 440.0878 447.7344 464.1599 478.5012 487.8103 524.0014 533.0811 538.1443 564.2557 574.0582 589.1312 631.5490 651.3503 653.1382 697.4164 717.2609 726.7235 736.9109 746.1370 766.9360 775.3629 777.3653 803.6651 809.4184 819.4203 847.0307 855.3631 871.0718 880.8705 920.6312 939.9121 941.3715 943.2125 948.0901 967.2865 970.2077 987.4076 996.7032 1002.8467 1033.8056 1055.0974 1055.5566 1073.9741 1107.1724 1108.8493 1110.1002 1110.4707 1121.5240 1136.1367 1141.8153 1153.1264 1166.4233 1175.6300 1200.6479 1207.1956 1240.4236 1254.0700 1260.4196 1266.5676 1286.4835 1311.5992 1320.0598 1350.0963 1355.3471 1364.6164 1374.2395 1387.3832 1394.2567 1427.7132 1428.5512 1444.5112 1445.2307 1450.1593 1455.5977 1458.8124 1461.3326 1463.5895 1470.6420 1472.4141 1475.4406 1491.8425 1493.1728 1498.3564 1505.4329 1512.7022 1527.1481 1547.0625 1575.9143 1581.9282 1604.6276 1618.3083 1630.4671 1636.9619 2929.0352 2938.1962 2939.5939 2947.2658 2991.5999 2995.5676 3005.6610 3008.6852 3062.4323 3089.0397 3095.8553 3099.6481 3105.8671 3116.2162 3117.4069 3124.7893 3130.9246 3145.0762 3149.2103 3149.8234 3163.8105 3166.0525 3167.7124 3170.9357 3.8569 3.9748 3.5629 3.0575 3.1578 2.6730 2.9870 2.1187 2.0397 2.7107 2.9170 2.6447 1.8891 2.0695 1.6677 2.9523 1.3468 3.2110 2.8806 2.9455 4.0006 3.9566 4.0108 4.1103 3.5885 3.1049 3.0707 3.5769 2.9963 3.8300 3.7957 3.8393 3.8813 2.8449 4.2739 4.2947 4.6033 3.1897 7.0046 5.4490 3.5875 5.1202 3.6408 5.0665 2.0455 4.4964 2.3310 3.4194 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