Gaussian 09 GINC-KIMIK2032 CBGUSER 000246957 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2521999999998 0 1 AuxInfo=1/0/N:8,25,19,22,23,24,15,16,20,21,17,18,11,12,13,14,6,10,7,9,4,3,5,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:48ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s2;s4;s5;s5;s6;s7;s7;s9;s9;s11;s12;s10;s10;s15s16;s13;s14;s20s21;s17;s18;s23s24;s3;s4;s6;s6;s8;s8;s8;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4704.inp" -scrdir="/scratch/" chk=000246957.chk nprocshared=4 mem=7GB #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 000246957 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 5 33 3 4 6 4 5 26 7 27 8 9 10 28 29 11 12 30 31 32 13 14 17 18 15 34 16 35 20 36 21 37 19 38 19 39 23 40 24 41 42 22 43 22 44 45 25 46 25 47 48 1.4412 0.9858 1.4972 1.4987 1.4867 1.5216 1.5376 1.0997 1.4888 1.1106 1.5297 1.5231 1.5099 1.1175 1.1135 1.4029 1.4024 1.0979 1.094 1.0985 1.4029 1.4011 1.4033 1.4019 1.3972 1.089 1.3975 1.0903 1.3974 1.088 1.3978 1.0938 1.3989 1.0889 1.3986 1.089 1.3967 1.0898 1.3982 1.0881 1.0883 1.3988 1.0881 1.3981 1.0886 1.0879 1.3992 1.0889 1.398 1.0887 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 4 2 2 4 4 5 2 2 3 3 7 1 1 1 3 3 8 2 2 2 10 10 28 4 4 11 5 5 5 30 30 31 5 5 13 6 6 17 7 7 15 7 7 16 9 9 20 9 9 21 11 11 19 12 12 19 10 10 23 10 10 24 15 15 16 13 13 22 14 14 22 20 20 21 17 17 25 18 18 25 23 23 24 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 33 6 6 5 26 5 26 26 7 27 7 27 27 3 8 9 8 9 9 10 28 29 28 29 29 11 12 12 30 31 32 31 32 32 13 14 14 17 18 18 15 34 34 16 35 35 20 36 36 21 37 37 19 38 38 19 39 39 23 40 40 24 41 41 16 42 42 22 43 43 22 44 44 21 45 45 25 46 46 25 47 47 24 48 48 110.0512 117.6739 119.8978 116.1918 119.5034 120.6853 118.9997 112.387 123.872 112.6038 121.1387 117.8744 112.3767 110.2453 108.2565 105.3827 110.6194 109.6615 112.5355 109.6583 105.9168 114.0091 110.0483 111.0062 105.9797 119.9748 120.0209 119.9655 110.2183 112.5972 111.3004 107.6329 107.5914 107.2861 119.9907 120.3397 119.6692 120.0246 120.1925 119.7828 119.8774 119.9178 120.2035 119.8606 119.9347 120.2011 120.0433 120.3627 119.5931 120.1144 119.4245 120.461 120.1702 119.8633 119.9661 120.1922 119.823 119.9846 120.0224 119.6255 120.3508 119.9451 120.3118 119.7429 119.9309 120.0271 120.0414 120.1887 119.8593 119.9518 120.1578 119.7864 120.0557 119.8265 120.0664 120.1071 120.1638 119.8877 119.9484 120.2292 119.8054 119.9654 119.8561 120.0476 120.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 6 6 6 6 3 3 3 4 4 4 5 5 26 26 2 2 2 4 4 4 26 26 26 2 2 3 3 27 27 1 1 1 3 3 3 9 9 9 1 1 3 3 8 8 2 2 28 28 29 29 4 4 12 12 4 4 11 11 5 5 14 14 5 5 13 13 6 6 18 18 6 6 17 17 7 7 34 34 7 7 35 35 9 9 36 36 9 9 37 37 11 11 38 38 12 12 39 39 10 10 40 40 10 10 41 41 13 13 43 43 14 14 44 44 17 17 46 46 18 18 47 47 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 5 5 5 3 3 4 4 6 6 6 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 3 8 9 5 26 7 27 10 28 29 10 28 29 7 27 7 27 1 8 9 1 8 9 1 8 9 11 12 11 12 11 12 30 31 32 30 31 32 30 31 32 13 14 13 14 13 14 17 18 17 18 17 18 15 34 15 34 16 35 16 35 20 36 20 36 21 37 21 37 23 40 23 40 24 41 24 41 19 38 19 38 19 39 19 39 22 43 22 43 22 44 22 44 16 42 16 42 15 42 15 42 25 46 25 46 25 47 25 47 21 45 21 45 20 45 20 45 24 48 24 48 23 48 23 48 -53.526 67.5992 -171.7822 137.5816 -2.4157 -1.9704 -142.8784 -69.6701 171.6173 55.4874 -140.4604 100.827 -15.3029 -142.2001 3.1559 4.4455 149.8015 37.546 -82.1587 153.1416 -31.0253 -150.73 84.5702 -179.6878 60.6075 -64.0923 -62.5722 119.693 -134.5059 47.7593 78.4121 -99.3227 49.16 169.3544 -70.1333 170.0534 -69.7522 50.7601 -66.8989 53.2954 173.8078 -178.2761 1.9376 63.0766 -116.7098 -60.5056 119.708 -62.8485 117.2852 53.2785 -126.5878 170.2819 -9.5844 -178.385 1.2042 -0.649 178.9403 178.2471 -1.0656 0.512 -178.8006 -179.6876 0.6581 0.1002 -179.5542 179.7313 -0.4304 -0.0557 179.7826 -179.7357 0.6935 0.1311 -179.4397 179.5781 -0.2712 -0.2885 179.8622 0.299 -179.9504 -179.2891 0.4615 -0.0248 -179.8389 179.286 -0.5281 -0.0456 -179.9001 179.6114 -0.2431 -0.0437 179.9281 -179.8803 0.0915 0.1879 179.9056 -179.5625 0.1553 -0.3256 179.9567 179.4882 -0.2295 0.0839 179.994 179.6515 -0.4383 0.232 -179.771 -179.9178 0.0791 -0.0538 -179.9594 179.8005 -0.1051 0.0985 -179.9959 -179.8732 0.0324 -0.1413 179.8269 179.9486 -0.0832 -0.017 -179.9851 179.9861 0.0179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 288 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= 19306 NPrTT= 98497 LenC2= 16929 LenP2D= 52739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.87D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00096 0.00323 0.00372 0.00448 0.00491 0.01442 0.01470 0.01586 0.01795 0.02032 0.02065 0.02075 0.02083 0.02091 0.02092 0.02096 0.02098 0.02103 0.02106 0.02106 0.02108 0.02110 0.02111 0.02112 0.02114 0.02114 0.02116 0.02116 0.02118 0.02119 0.02122 0.02129 0.02162 0.02408 0.02713 0.03742 0.04191 0.05222 0.05355 0.05501 0.05794 0.06468 0.06514 0.07624 0.07982 0.09659 0.11293 0.12347 0.13088 0.13854 0.15725 0.15899 0.15963 0.15995 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16008 0.16012 0.16053 0.16059 0.16186 0.16300 0.17497 0.18746 0.19815 0.20127 0.21931 0.21994 0.21999 0.22004 0.22035 0.22037 0.22169 0.23419 0.23575 0.23734 0.24610 0.25213 0.25488 0.26862 0.28673 0.29653 0.30409 0.31382 0.31839 0.32191 0.32356 0.32758 0.33620 0.33758 0.33913 0.33967 0.34144 0.34382 0.34635 0.34804 0.34931 0.34935 0.34950 0.34960 0.34971 0.34987 0.35011 0.35017 0.35035 0.35048 0.35066 0.35121 0.35288 0.36449 0.39825 0.41646 0.41668 0.41685 0.41688 0.41983 0.42095 0.45352 0.45441 0.45513 0.45596 0.45742 0.45820 0.45824 0.45914 0.46016 0.46074 0.46132 0.49311 0.49768 RFO step: Lambda=-6.50945318D-08. 1 2 3 0.00167700 0.00000244 0.00000000 0.00000061 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.78052 1.90695 2.85110 2.93099 2.83121 2.85833 2.92823 2.07572 2.83354 2.07371 2.92731 2.89879 2.87466 2.09152 2.09792 2.68535 2.68147 2.08396 2.08938 2.08806 2.68162 2.67457 2.68179 2.67679 2.66611 2.07299 2.67082 2.07009 2.66833 2.07407 2.67214 2.06606 2.67396 2.07058 2.67110 2.07090 2.66766 2.07144 2.67388 2.07373 2.07047 2.67333 2.07144 2.67106 2.07169 2.07110 2.67544 2.07085 2.67034 2.07094 2.07075 1.81167 2.06197 2.07731 1.97235 2.03867 2.10813 2.05970 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0.00002 0.00000 0.00040 0.00038 0.00003 0.00000 0.00009 0.00000 0.00012 0.00004 0.00013 0.00014 0.00014 0.00015 -0.00003 -0.00005 0.00008 0.00006 0.00001 0.00000 0.00004 0.00003 -0.00015 -0.00011 -0.00006 -0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00006 0.00000 -0.00003 0.00003 -0.00004 0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00005 -0.00006 -0.00001 -0.00012 0.00000 0.00010 -0.00006 0.00004 2.78033 1.90707 2.85097 2.93088 2.83110 2.85829 2.92859 2.07567 2.83364 2.07368 2.92732 2.89881 2.87465 2.09149 2.09790 2.68532 2.68150 2.08396 2.08939 2.08806 2.68160 2.67462 2.68177 2.67684 2.66610 2.07298 2.67087 2.07014 2.66834 2.07408 2.67213 2.06606 2.67398 2.07058 2.67111 2.07090 2.66767 2.07147 2.67387 2.07375 2.07047 2.67333 2.07144 2.67107 2.07170 2.07111 2.67543 2.07085 2.67036 2.07094 2.07075 1.81153 2.06234 2.07768 1.97230 2.03878 2.10803 2.05975 2.01138 2.12746 1.91956 2.15847 2.02394 1.99811 1.86497 1.89893 1.89961 1.91872 1.93185 1.94751 1.92601 1.85382 1.96152 1.93175 1.91718 1.87211 2.06486 2.15075 2.06754 1.90265 1.95387 1.92135 1.89316 1.89735 1.89450 2.09945 2.10791 2.07583 2.10345 2.10562 2.07411 2.11130 2.07968 2.09220 2.10693 2.09169 2.08409 2.10630 2.09769 2.07918 2.10164 2.06351 2.11803 2.09514 2.09284 2.09520 2.09891 2.09065 2.09359 2.10491 2.08178 2.09648 2.10715 2.08561 2.09041 2.08649 2.09844 2.09822 2.09651 2.09169 2.09498 2.10157 2.08855 2.09307 2.08451 2.09828 2.10039 2.09739 2.09228 2.09351 2.09465 2.09313 2.09540 2.08817 2.09720 2.09782 -0.52586 1.54499 -2.61263 2.39870 0.00411 -0.09597 -2.50832 -1.45332 2.73527 0.69316 -2.64901 1.53959 -0.50253 -2.59655 0.04648 0.04846 2.69148 0.45218 -1.60574 2.51802 -0.76623 -2.82415 1.29960 2.85901 0.80109 -1.35834 -1.65101 1.49972 -2.90181 0.24891 0.73177 -2.40069 0.99090 3.08546 -1.08884 3.02766 -1.16097 0.94792 -1.10525 0.98930 3.09819 3.12172 -0.02165 1.07707 -2.06630 -1.06571 2.07410 -1.05162 2.08434 0.99536 -2.15186 3.05942 -0.08780 3.13948 -0.00482 -0.01080 3.12808 3.14091 0.03235 0.00846 -3.10010 -3.13968 0.00709 0.00366 -3.13276 -3.14066 -0.00361 -0.00082 3.13623 3.13604 0.00123 -0.00003 -3.13484 -3.13818 0.00941 -0.00212 -3.13771 0.00442 3.14122 -3.13445 0.00235 0.00024 -3.13126 3.10894 -0.02255 -0.00358 3.13965 3.13290 -0.00706 -0.00212 3.13759 -3.13902 0.00069 0.00448 3.13687 -3.13231 0.00007 -0.00679 -3.13918 3.12469 -0.00770 0.00090 -3.14138 3.13565 -0.00663 0.00341 -3.13909 3.13898 -0.00351 0.00060 -3.13893 3.14055 0.00103 0.00223 -3.14143 -3.13747 0.00205 0.00037 3.14069 -3.14053 -0.00021 -0.00250 3.14036 3.14000 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.008834 0.001677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.561487e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 5 33 3 4 6 4 5 26 7 27 8 9 10 28 29 11 12 30 31 32 13 14 17 18 15 34 16 35 20 36 21 37 19 38 19 39 23 40 24 41 42 22 43 22 44 45 25 46 25 47 48 1.4714 1.0091 1.5087 1.551 1.4982 1.5126 1.5496 1.0984 1.4994 1.0974 1.5491 1.534 1.5212 1.1068 1.1102 1.421 1.419 1.1028 1.1057 1.105 1.4191 1.4153 1.4191 1.4165 1.4108 1.097 1.4133 1.0954 1.412 1.0976 1.414 1.0933 1.415 1.0957 1.4135 1.0959 1.4117 1.0962 1.415 1.0974 1.0956 1.4147 1.0962 1.4135 1.0963 1.096 1.4158 1.0958 1.4131 1.0959 1.0958 -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 = 0.0001|-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|-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 5 3 4 2 2 4 4 5 2 2 3 3 7 1 1 1 3 3 8 2 2 2 10 10 28 4 4 11 5 5 5 30 30 31 5 5 13 6 6 17 7 7 15 7 7 16 9 9 20 9 9 21 11 11 19 12 12 19 10 10 23 10 10 24 15 15 16 13 13 22 14 14 22 20 20 21 17 17 25 18 18 25 23 23 24 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 33 6 6 5 26 5 26 26 7 27 7 27 27 3 8 9 8 9 9 10 28 29 28 29 29 11 12 12 30 31 32 31 32 32 13 14 14 17 18 18 15 34 34 16 35 35 20 36 36 21 37 37 19 38 38 19 39 39 23 40 40 24 41 41 16 42 42 22 43 43 22 44 44 21 45 45 25 46 46 25 47 47 24 48 48 103.8013 118.142 119.0213 113.0072 116.8075 120.7869 118.0118 115.2437 121.895 109.968 123.6908 115.9444 114.4884 106.8485 108.7961 108.8364 109.9437 110.6948 111.5802 110.3572 106.2181 112.3913 110.6812 109.8456 107.2526 118.3017 123.2343 118.462 109.0097 111.9531 110.0876 108.469 108.7065 108.5477 120.2823 120.7794 118.9382 120.5158 120.6432 118.8404 120.9664 119.1578 119.8756 120.7198 119.8368 119.4167 120.6813 120.1883 119.1297 120.4139 118.2319 121.3537 120.0428 119.9119 120.0448 120.2575 119.7891 119.9509 120.6 119.2753 120.1236 120.7292 119.4995 119.7704 119.5482 120.2334 120.2163 120.1207 119.8467 120.0326 120.4108 119.6648 119.9243 119.4347 120.2229 120.3422 120.1718 119.8795 119.9487 120.015 119.9277 120.0573 119.6434 120.1611 120.1955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 6 6 6 6 3 3 3 4 4 4 5 5 26 26 2 2 2 4 4 4 26 26 26 2 2 3 3 27 27 1 1 1 3 3 3 9 9 9 1 1 3 3 8 8 2 2 28 28 29 29 4 4 12 12 4 4 11 11 5 5 14 14 5 5 13 13 6 6 18 18 6 6 17 17 7 7 34 34 7 7 35 35 9 9 36 36 9 9 37 37 11 11 38 38 12 12 39 39 10 10 40 40 10 10 41 41 13 13 43 43 14 14 44 44 17 17 46 46 18 18 47 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 5 5 5 3 3 4 4 6 6 6 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 3 8 9 5 26 7 27 10 28 29 10 28 29 7 27 7 27 1 8 9 1 8 9 1 8 9 11 12 11 12 11 12 30 31 32 30 31 32 30 31 32 13 14 13 14 13 14 17 18 17 18 17 18 15 34 15 34 16 35 16 35 20 36 20 36 21 37 21 37 23 40 23 40 24 41 24 41 19 38 19 38 19 39 19 39 22 43 22 43 22 44 22 44 16 42 16 42 15 42 15 42 25 46 25 46 25 47 25 47 21 45 21 45 20 45 20 45 24 48 24 48 23 48 23 -30.2068 88.4489 -149.7741 137.4462 0.2508 -5.5405 -143.7481 -83.3923 156.5923 39.5981 -151.8822 88.1023 -28.8918 -148.7766 2.6709 2.776 154.2235 25.9777 -91.9281 144.3383 -43.8352 -161.741 74.5255 163.8717 45.966 -77.7676 -94.6253 85.8877 -166.302 14.211 41.8802 -137.6068 56.7622 176.7706 -62.3934 173.4547 -66.5369 54.2991 -63.3294 56.679 177.515 178.8767 -1.2344 61.7323 -118.3789 -61.0554 118.8335 -60.1235 119.5761 57.166 -123.1344 175.4131 -4.8873 179.8644 -0.2887 -0.6237 179.2232 179.9821 1.8748 0.4959 -177.6115 -179.9028 0.3997 0.2063 -179.4912 -179.9344 -0.1932 -0.0441 179.6972 179.702 0.092 -0.0029 -179.6129 -179.8276 0.5174 -0.1231 -179.778 0.2481 179.9784 -179.5977 0.1326 0.0059 -179.416 178.1211 -1.3009 -0.203 179.8917 179.4976 -0.4076 -0.1221 179.7705 -179.8551 0.0374 0.2653 179.7354 -179.4646 0.0055 -0.3914 -179.8615 179.0297 -0.4405 0.0549 -179.9883 179.6617 -0.3816 0.1972 -179.8578 179.8512 -0.2038 0.035 -179.8469 179.94 0.0582 0.1266 -179.9917 -179.7657 0.116 0.0183 179.9517 -179.9384 -0.0051 -0.1432 179.9235 179.912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2521999999998 AuxInfo=1/0/N:8,25,19,22,23,24,15,16,20,21,17,18,11,12,13,14,6,10,7,9,4,3,5,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:48ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s2;s4;s5;s5;s6;s7;s7;s9;s9;s11;s12;s10;s10;s15s16;s13;s14;s20s21;s17;s18;s23s24;s3;s4;s6;s6;s8;s8;s8;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833268 0.000000 2.444365 1.497234 0.000000 2.901749 1.498690 1.521579 0.000000 1.441171 2.576486 1.537629 2.658464 0.000000 4.260730 1.486725 2.553375 2.584120 3.812580 0.000000 4.341796 2.636229 2.621937 1.488795 3.936734 3.070280 0.000000 2.407981 3.289713 2.522119 3.894791 1.529740 4.170606 5.140023 0.000000 2.358222 3.827451 2.501990 3.376942 1.523065 5.039031 4.342092 2.538843 0.000000 4.681051 2.449580 3.115477 3.751797 4.043588 1.509885 4.377449 3.826008 5.348413 0.000000 5.346239 3.283718 3.775155 2.504359 5.130915 3.307930 1.402931 6.256403 5.687285 4.763255 0.000000 4.992430 3.697899 3.147751 2.504454 4.322558 4.091512 1.402364 5.521125 4.288021 5.175606 2.429034 0.000000 3.684659 4.566703 3.081626 4.100624 2.534538 5.510795 4.730325 3.111538 1.402881 5.668763 6.127628 4.303215 0.000000 2.619660 4.681195 3.561603 4.007431 2.537431 6.041485 4.947001 3.617707 1.401078 6.515770 6.224135 4.899835 2.424242 0.000000 6.657007 4.610678 4.957181 3.786299 6.343875 4.434941 2.423503 7.469020 6.729585 5.804335 1.397217 2.799435 6.982740 7.245171 0.000000 6.377080 4.914094 4.499886 3.786379 5.712217 5.046101 2.423066 6.867549 5.600890 6.147970 2.798933 1.397518 5.457832 6.147874 2.421868 0.000000 4.662793 3.039750 3.802046 4.513952 4.290570 2.523805 5.421849 3.746809 5.736984 1.403344 5.804295 6.322509 6.233552 6.815025 6.956685 7.394840 0.000000 5.626095 3.515061 3.741820 4.554302 4.696749 2.524728 4.906760 4.329430 5.777602 1.401937 5.357480 5.389820 5.758148 7.078463 6.174603 6.204748 2.426781 0.000000 7.098296 5.287006 5.252484 4.287578 6.589431 5.189591 2.799129 7.734328 6.695506 6.422323 2.423558 2.423881 6.701300 7.215098 1.398872 1.398635 7.674370 6.559114 0.000000 4.777156 5.850175 4.369842 5.177231 3.820454 6.807313 5.607677 4.416622 2.425608 7.028647 7.003380 4.922580 1.397358 2.796007 7.703538 5.882303 7.629084 7.040132 7.221884 0.000000 4.015447 5.940637 4.720825 5.104857 3.822992 7.243680 5.792374 4.786408 2.425278 7.727477 7.088895 5.452032 2.796815 1.397781 7.942863 6.527614 8.110818 8.154240 7.701293 2.420020 0.000000 4.911544 6.439967 5.051156 5.608068 4.326154 7.577787 6.087215 5.113464 2.803102 7.951454 7.444675 5.463372 2.423835 2.423188 8.156550 6.404812 8.467998 8.140109 7.705147 1.398791 1.398055 0.000000 5.592945 4.333722 4.842783 5.767355 5.113770 3.807830 6.666288 4.189507 6.477885 2.425203 7.111897 7.437299 6.824355 7.618434 8.208804 8.493191 1.396721 2.798548 8.841063 8.193283 8.864834 9.120218 0.000000 6.418575 4.680076 4.798078 5.800850 5.460843 3.809017 6.257325 4.719069 6.516779 2.424361 6.754231 6.666630 6.397265 7.857394 7.560098 7.484417 2.796974 1.398248 7.896223 7.652521 8.907646 8.820641 2.420701 0.000000 6.406461 5.014036 5.269465 6.319496 5.646996 4.311796 7.025570 4.657433 6.839570 2.801923 7.522224 7.589010 6.902540 8.107573 8.473954 8.535174 2.423315 2.424446 8.940889 8.206993 9.242146 9.288629 1.399177 1.398038 0.000000 3.411700 2.252279 1.099694 2.268689 2.204912 2.753289 2.843117 2.807254 2.812855 3.058957 4.023624 2.988610 2.859953 4.063447 5.003600 4.220156 3.983749 3.252850 5.085246 4.123031 5.032361 5.058898 4.854156 4.278738 4.981180 0.000000 2.571038 2.181504 2.264675 1.110593 2.846653 3.454065 2.169987 4.227521 3.427051 4.615526 2.975812 3.124407 4.413048 3.667650 4.246528 4.351007 5.158636 5.549541 4.805249 5.369293 4.777691 5.525438 6.428786 6.747743 7.129492 3.185335 0.000000 4.766072 2.090521 3.453287 3.133686 4.609881 1.117456 3.551805 4.993156 5.895272 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6.369059 7.363157 6.913154 6.074818 2.441267 0.000000 7.271648 5.335648 5.366920 4.348920 6.761146 5.170987 2.850437 7.848494 6.953573 6.544225 2.447778 2.451266 6.921424 7.582511 1.414997 1.413483 7.721596 6.893842 0.000000 4.900638 5.880698 4.432000 5.068228 3.864285 6.962791 5.633311 4.448319 2.460157 7.501354 6.781572 5.468424 1.412020 2.824489 7.635877 6.494978 8.138554 7.735142 7.514973 0.000000 4.151571 5.905559 4.799144 5.065766 3.865507 7.292384 5.934303 4.816607 2.455391 7.950802 6.779724 6.325400 2.817891 1.414036 7.830387 7.439237 8.280473 8.573356 8.130474 2.442231 0.000000 5.055391 6.446455 5.134196 5.534124 4.379985 7.696144 6.181175 5.152793 2.846027 8.327293 7.147093 6.254090 2.449471 2.453741 8.045879 7.261968 8.830099 8.742539 8.102561 1.414668 1.413466 0.000000 5.323425 4.378511 5.123625 5.910689 5.351035 3.853263 6.808838 4.665251 6.853959 2.458933 7.582807 7.262667 7.516080 7.802858 8.633132 8.355439 1.411666 2.821136 8.985884 8.920014 9.163508 9.666688 0.000000 6.227635 4.755416 5.082928 6.031724 5.665467 3.856471 6.556394 4.887235 6.981689 2.461073 7.521037 6.519597 7.194550 8.216732 8.325218 7.433853 2.824199 1.414958 8.287564 8.557283 9.433735 9.590992 2.445456 0.000000 6.181187 5.082822 5.578995 6.524138 5.895344 4.366832 7.269096 5.007339 7.310868 2.845633 8.162789 7.458880 7.729706 8.418626 9.096524 8.472139 2.450759 2.449341 9.239214 9.117036 9.708551 10.026036 1.415781 1.413084 0.000000 3.410824 2.231061 1.098423 2.248329 2.249312 2.732099 2.874161 2.753243 2.999369 3.271946 4.255865 2.830256 3.093646 4.279577 5.250824 4.178435 4.258203 3.541887 5.223591 4.399849 5.301872 5.357887 5.224318 4.662594 5.398344 0.000000 2.631342 2.184559 2.223599 1.097359 2.807509 3.463477 2.194681 4.264980 3.245447 4.657802 2.758395 3.408888 4.174113 3.519696 4.132445 4.592808 5.150824 5.677618 4.887237 5.106612 4.588303 5.286953 6.455952 6.888333 7.225729 3.151230 0.000000 4.576398 2.096631 3.440838 3.070163 4.619406 1.106785 3.341095 5.168928 5.874525 2.174458 3.648548 4.108847 6.551943 6.684914 4.583350 4.959696 2.850468 3.297762 5.165874 7.825427 7.938890 8.449949 4.191015 4.510590 4.870954 3.744076 3.713272 0.000000 4.734096 2.178142 2.765915 2.757399 4.211583 1.110172 2.701948 4.670014 5.280821 2.166380 3.527741 2.870589 5.591421 6.343604 4.293149 3.772209 3.462353 2.627634 4.398294 6.838391 7.467723 7.689194 4.624344 4.040114 4.857866 2.551681 3.768835 1.785020 0.000000 2.666626 4.241365 3.487784 4.777631 2.174538 5.214253 6.106525 1.102783 2.810666 4.928307 7.284612 6.484209 3.489962 3.579030 8.553028 7.882789 4.831119 5.350831 8.819475 4.616260 4.681805 5.122885 5.173288 5.666215 5.583410 3.811196 4.904607 6.072373 5.727163 0.000000 3.432295 3.927592 2.861601 4.356660 2.214198 4.600167 5.390184 1.105651 2.804110 4.332433 6.730025 5.406399 2.847336 4.072315 7.834620 6.731194 4.716119 4.381220 7.839328 4.124124 5.047020 5.075717 5.113765 4.810339 5.159992 2.651514 4.842707 5.634292 4.796225 1.791960 0.000000 2.729509 3.087000 2.733478 4.073578 2.190044 3.697394 5.307251 1.104956 3.504763 3.174224 6.467110 5.677355 4.137145 4.548024 7.690483 7.040044 3.144422 3.609054 7.942660 5.495727 5.810723 6.214113 3.562226 3.983009 3.962782 2.937311 4.492487 4.586608 4.270790 1.794065 1.794609 0.000000 1.009112 1.935903 2.306238 2.621967 1.972741 3.266661 4.093934 2.814710 3.224804 3.687677 4.843664 5.080303 4.452361 3.651960 6.235042 6.422122 3.573440 4.834451 6.917442 5.660601 5.055288 5.914649 4.650436 5.682387 5.607015 3.317655 2.455091 3.676062 4.085545 3.236687 3.782931 2.711115 0.000000 5.055946 3.565969 4.184424 2.690904 5.246608 3.993184 2.177539 6.568383 5.713784 5.486983 1.096980 3.433628 6.386267 5.965418 2.176163 3.915369 6.145850 6.486840 3.441105 7.190450 6.821612 7.392584 7.555674 7.839477 8.307791 4.761476 2.577440 3.642412 4.011132 7.336842 7.041895 6.567554 4.565557 0.000000 5.128900 3.585076 2.805763 2.802541 4.089196 3.728971 2.181789 4.865193 4.262127 4.703301 3.436832 1.095443 3.939382 5.325307 3.918493 2.172178 5.937468 4.794694 3.438713 4.794603 5.987174 5.764089 7.003076 6.067033 7.062537 2.191191 3.718626 4.454894 2.963796 5.864661 4.599687 5.127864 5.018897 4.343593 0.000000 4.187356 4.493618 2.994853 4.069608 2.770120 5.299281 4.676331 2.993890 2.187392 5.629872 6.041176 4.362320 1.097553 3.440552 6.938376 5.536013 6.387333 5.673102 6.728346 2.169618 3.915346 3.437752 7.090486 6.457838 7.125400 2.594645 4.521659 6.293735 5.116703 3.568205 2.382445 3.875626 4.693675 6.560639 3.461138 0.000000 2.300175 4.514612 3.839760 4.031867 2.740541 6.000701 5.269704 3.850390 2.159269 6.601205 6.011266 6.059021 3.423805 1.093314 7.290214 7.329837 6.667948 7.483058 7.877175 3.917626 2.191722 3.451853 7.588661 8.319226 8.368326 4.692946 3.360544 6.505478 6.462145 3.695589 4.530838 4.590794 3.200534 5.791138 5.880125 4.333638 0.000000 7.406689 5.613195 6.055610 4.682769 7.326661 5.581661 3.453806 8.582121 7.625127 7.067956 2.175499 3.919172 7.954741 7.965894 1.095704 3.438492 7.977337 7.767775 2.180665 8.576694 8.589738 8.881969 9.342489 9.167037 9.878317 6.280300 4.841960 5.187047 5.166468 9.458618 8.838575 8.593601 6.942016 2.503664 5.014111 7.981038 7.983218 0.000000 7.450100 5.615290 5.190683 4.741357 6.540755 5.382681 3.450988 7.351452 6.603882 6.463857 3.914216 2.176556 6.162445 7.497060 3.438223 1.095871 7.804062 6.406479 2.178432 6.696922 7.944378 7.582515 8.886879 7.690049 8.841063 4.634234 5.530413 5.774218 4.388774 8.360096 7.039645 7.539645 7.240303 5.011138 2.495904 5.707631 8.045960 4.346082 0.000000 3.973130 2.920906 4.087000 4.432401 4.413682 2.750527 5.427861 4.362721 5.929357 2.176454 5.976381 6.239577 6.861747 6.647190 7.143293 7.367422 1.096161 3.433372 7.770106 8.229712 8.052519 8.759464 2.178889 3.920349 3.444530 4.581312 4.761155 2.770912 3.819615 4.917334 5.112505 3.439348 3.075256 5.731641 6.237210 6.683839 6.251755 7.745923 8.114592 0.000000 5.860045 3.825454 3.996525 4.712269 5.064527 2.755019 4.843215 4.777607 6.190736 2.177506 5.833675 4.554279 6.222978 7.482543 6.459028 5.331805 3.436463 1.097370 6.239245 7.518168 8.591164 8.613468 3.918499 2.179053 3.441911 3.337365 5.736324 3.547330 2.363012 5.805331 4.563521 4.181475 5.328106 6.369850 4.145448 5.430874 7.729360 7.361098 5.532762 4.340287 0.000000 8.366372 6.403760 6.441030 5.444476 7.838884 6.141875 3.946081 8.901830 7.986307 7.473092 3.441634 3.444555 7.874660 8.599789 2.182640 2.181093 8.676684 7.736104 1.095646 8.383540 9.070742 8.972007 9.915014 9.105021 10.109792 6.238592 5.961282 6.082131 5.320491 9.882620 8.844587 8.990760 8.008043 4.347261 4.342619 7.653403 8.918410 2.515275 2.512018 8.752070 7.014975 0.000000 5.890026 6.629279 5.140418 5.809376 4.736969 7.571385 6.185713 5.155712 3.450396 8.071617 7.360175 5.780140 2.176231 3.920632 8.072943 6.660604 8.812090 8.137177 7.767147 1.096157 3.437567 2.180612 9.540222 8.923791 9.594893 4.900010 5.971548 8.478270 7.315574 5.372993 4.628580 6.175542 6.599920 7.887789 5.015359 2.491856 5.013724 9.040804 6.684758 9.004626 7.805947 8.550193 0.000000 4.757800 6.670314 5.698479 5.807741 4.739684 8.106583 6.670182 5.714583 3.445024 8.805396 7.359877 7.171285 3.914166 2.176192 8.400766 8.235060 9.045562 9.516476 8.804043 3.437151 1.096291 2.178477 9.943333 10.378502 10.578031 6.292880 5.171248 8.666014 8.340929 5.472726 6.040436 6.669442 5.659687 7.284311 6.932575 5.011622 2.525562 9.065737 8.787808 8.716256 9.576946 9.721212 4.345918 0.000000 6.116868 7.505478 6.193285 6.520938 5.475965 8.741998 7.054564 6.212228 3.942007 9.400733 7.951098 7.055804 3.443407 3.447704 8.752344 7.945244 9.924196 9.782982 8.754866 2.182509 2.182703 1.095981 10.754513 10.628456 11.089197 6.373577 6.243651 9.483370 8.687953 6.133917 6.080828 7.285237 6.983512 8.212861 6.584323 4.341670 4.361835 9.550490 8.196084 9.851762 9.608932 9.553573 2.514966 2.514011 0.000000 5.669010 5.090858 5.882764 6.630840 5.911944 4.728277 7.631127 5.192306 7.407963 3.449442 8.337989 8.195766 8.182075 8.229799 9.442687 9.319755 2.176008 3.916978 9.894611 9.565374 9.606578 10.213155 1.095847 3.439072 2.180457 6.107130 7.042709 4.942839 5.593188 5.505981 5.756442 4.103830 5.021090 8.195273 7.964465 7.847141 7.902986 10.098938 9.898341 2.507727 5.014343 10.839657 10.242943 10.312129 11.298758 0.000000 7.119595 5.658451 5.818142 6.819955 6.410508 4.731181 7.225320 5.542943 7.615883 3.451010 8.235647 6.995385 7.649911 8.915930 8.935267 7.807416 3.920085 2.179529 8.741791 8.955808 10.059562 10.084284 3.440279 1.095894 2.179234 5.235342 7.734847 5.418055 4.718773 6.309609 5.270674 4.741558 6.644567 8.653939 6.454427 6.806385 9.115609 9.806506 7.916742 5.016232 2.506584 9.490299 9.201371 11.046826 11.083472 4.347016 0.000000 7.046249 6.142946 6.576183 7.582439 6.768254 5.462624 8.349542 5.729737 8.145847 3.941426 9.257936 8.501407 8.527173 9.243863 10.184290 9.503386 3.443794 3.443633 10.298900 9.888696 10.513346 10.809809 2.182693 2.180633 1.095793 6.369062 8.263174 5.946341 5.932989 6.176248 5.828715 4.710677 6.528702 9.397912 8.055726 7.902122 9.194159 10.965415 9.823622 4.350121 4.348195 11.152854 10.332185 11.377428 11.858272 2.513419 2.513111 0.000000 0.2319104 0.1710793 0.1154481 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= 288 288 288 289 289 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 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 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= 19306 NPrTT= 98497 LenC2= 16735 LenP2D= 51962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.68D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 282 284 285 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1018.39895337640 -1018.53889310995 -0.139939733548 -1018.76689689696 -0.228003787010 -1018.77480777016 -0.007910873206 -1018.78487005276 -0.010062282601 -1018.78547098167 -0.000600928904 -1018.78550259453 -0.000031612867 -1018.78550649483 -0.000003900297 -1018.78563600540 -0.000129510568 -1018.78564815695 -0.000012151556 -1018.78564644773 0.000001709224 -1018.78564852735 -0.000002079624 -1018.78564853556 -0.000000008203 -1018.78564853578 -0.000000000223 -1018.78564853596 -0.000000000176 -1018.78564853592 0.000000000038 -1018.78564854 16 1.014454137365e+03 -6.546025205497e+03 2.424154595127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.51316171e-01 3.37570294e-01 6.78773936e-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 8 7 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 0.003964217 0.002977990 -0.020140081 -0.006724178 -0.008159147 -0.004221273 0.007638526 0.002303239 -0.003586107 0.016449493 -0.000284402 -0.005709047 -0.001104101 -0.000656533 0.002498008 -0.007357621 0.008353039 -0.006261338 -0.003616329 -0.009387715 -0.003020936 -0.003865995 -0.007835310 0.001833288 -0.009684423 -0.000720009 -0.002239973 0.003132937 0.013001260 -0.002096632 -0.002434065 0.002130206 -0.003964189 0.003721423 -0.004425428 0.003127054 -0.003456863 -0.000127257 0.003030194 0.000866765 0.001980157 -0.012625639 -0.006290178 0.008393520 -0.003716792 0.006949505 0.000859537 0.008135456 0.000240852 0.000391142 -0.006453252 0.001685366 0.002620051 0.002768409 0.000590180 0.008859128 0.005849164 0.000820918 -0.001089368 0.010115288 0.006684798 0.000835305 -0.004400723 0.010363233 -0.000035526 0.003950016 -0.003065811 -0.006911659 -0.007769387 -0.001927559 -0.002450922 0.010999570 -0.004744891 -0.008287547 0.003922332 -0.003146270 0.005337091 -0.000497318 -0.003809401 -0.005061915 0.004950864 0.002622516 -0.002025512 0.003617736 0.002145320 -0.003569409 0.000331221 0.004085016 -0.001755008 -0.001715078 -0.000176380 -0.000913299 0.007309699 -0.003559478 0.002490967 -0.001435813 -0.007318208 0.002953195 0.002311039 -0.003023160 -0.000655842 -0.004001255 0.001630705 -0.003502228 0.000490794 -0.004569590 -0.001013178 0.003985290 -0.001476909 -0.000442837 0.001798722 -0.002708494 0.003894789 -0.001069984 0.002895143 0.000523512 0.003804987 0.000529064 0.001305732 -0.003811000 0.001910332 0.004760146 0.002869223 0.000184759 0.004345065 0.002800286 0.000867960 -0.000644378 0.005406791 0.004096968 0.000476600 -0.003027032 0.005161941 -0.000120201 0.002277551 -0.001665282 -0.003412468 -0.003114486 -0.000938768 -0.000954465 0.004893459 -0.002573980 -0.004350110 0.001800891 0.020140081 0.004987520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1018.79795359105 -1018.79796013069 -0.000006539644 -1018.79829204168 -0.000331910986 -1018.79829951272 -0.000007471042 -1018.79829781919 0.000001693526 -1018.79830078481 -0.000002965613 -1018.79830091281 -0.000000128006 -1018.79830091362 -0.000000000807 -1018.79830091379 -0.000000000167 -1018.79830091382 -0.000000000033 -1018.79830091 10 1.013436629752e+03 -6.473265017803e+03 2.388284677837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 -18.734870 -14.017349 -9.958219 -9.940072 -9.937909 -9.933700 -9.925733 -9.919164 -9.915235 -9.914780 -9.914614 -9.914466 -9.912965 -9.910965 -9.910493 -9.910114 -9.909758 -9.907242 -9.904409 -9.899107 -9.898434 -9.897107 -9.896179 -9.889229 -9.875230 -0.921221 -0.878947 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57.408291 57.406686 57.414476 57.411655 57.409230 57.406649 57.407038 57.406056 57.406773 57.401175 57.399879 57.399094 57.389717 57.395539 57.395125 57.397193 57.395126 57.392685 57.383339 57.379780 57.381808 57.383297 80.070666 105.845188 1.013436629752D+03 PT13759S 2018-01-29T04:16:21.000+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 O N 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 -0.488897 -0.143640 -0.196356 -0.317424 0.148829 -0.596813 0.409081 -0.782191 0.439755 0.516351 -0.368881 -0.418073 -0.426232 -0.404681 -0.255031 -0.236124 -0.394507 -0.460034 -0.242704 -0.261984 -0.224337 -0.246732 -0.231661 -0.225945 -0.241995 0.253089 0.270545 0.223020 0.216646 0.247191 0.216501 0.253662 0.356921 0.241090 0.265729 0.231110 0.295337 0.231884 0.231876 0.258066 0.246004 0.233205 0.227262 0.227885 0.229425 0.231417 0.229043 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0.24877 0.51359 0.26943 0.50821 0.24773 0.51159 0.28808 0.50897 0.25089 0.46238 0.16813 0.51568 0.24344 0.51724 0.25174 0.51802 0.26771 0.51056 0.19907 0.51587 0.25522 0.51593 0.25678 0.51471 0.23939 0.51631 0.25214 0.51559 0.25351 0.51680 0.26219 0.51645 0.26085 0.51630 0.25874 0.51582 0.25573 0.51598 0.25828 0.51573 0.25463 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 O N 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 -0.487440 -0.195813 -0.192666 -0.313557 0.104700 -0.581291 0.472120 -0.734585 0.446760 0.509961 -0.388702 -0.399550 -0.394462 -0.414535 -0.236161 -0.241979 -0.376292 -0.444747 -0.237100 -0.249025 -0.218330 -0.244851 -0.224686 -0.220097 -0.237404 0.228521 0.267373 0.239280 0.216989 0.244059 0.200330 0.240137 0.369488 0.240872 0.231026 0.214269 0.290361 0.228906 0.227289 0.245893 0.231556 0.230891 0.221011 0.222696 0.224968 0.228449 0.225734 0.229634 0.00000 -6.65821036e-01 7.81796142e-01 9.46245966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6923 1.9871 2.4051 3.5493 -146.0256 -140.5427 -137.5253 5.6530 2.2841 -3.6014 -4.6611 0.8218 3.8392 5.6530 2.2841 -3.6014 45.5463 83.7234 19.1498 -46.7972 -43.6646 -3.7288 -5.6206 19.7628 6.8843 -0.6500 -6804.7175 -4587.8026 -1204.2071 -104.8849 131.2014 -76.9582 -232.2870 163.0438 -263.7895 -2006.0603 -1255.7755 -976.1723 -111.7750 73.4275 -34.2367 0 -1018.7983009 7.656E-9 2.135E-5 -3.4653943,0.6110111,2.8543832,4.2028929,1.6981589,-2.6775186 C01[X(C23H23N1O1)] -0.665821 0.7817961 0.946246 @ 0.000007404 -0.000009870 0.000023080 0.000015281 0.000037038 0.000117090 -0.000070648 0.000065159 0.000014161 -0.000008984 -0.000086488 -0.000057690 0.000047187 -0.000054998 -0.000065413 0.000034660 0.000004814 -0.000052328 0.000005883 0.000034776 -0.000038199 -0.000014412 -0.000006886 -0.000009297 -0.000032350 0.000009881 0.000032577 0.000004615 0.000007766 -0.000037543 0.000000665 -0.000009356 0.000015426 0.000003253 -0.000024370 -0.000014328 0.000003555 -0.000001194 -0.000013154 0.000020220 0.000007043 -0.000008020 -0.000006253 0.000008274 -0.000012489 0.000000885 0.000012298 0.000006541 0.000000144 -0.000002167 0.000021950 -0.000019976 -0.000023851 0.000010287 -0.000000463 0.000013314 0.000000626 0.000010559 0.000003845 0.000000600 -0.000013096 0.000001020 0.000001323 0.000003706 0.000002127 0.000011581 -0.000005320 -0.000004861 0.000005479 0.000008475 0.000011111 0.000003609 0.000002331 -0.000008387 -0.000012098 -0.000001604 -0.000000300 -0.000003545 0.000001188 0.000033743 0.000011698 -0.000001529 -0.000014455 -0.000008692 0.000001105 -0.000006974 -0.000000681 0.000004612 -0.000003981 0.000011488 -0.000000322 0.000006935 0.000009359 0.000000160 0.000009257 0.000006335 0.000004028 -0.000002093 -0.000000385 0.000001721 -0.000002750 0.000003076 -0.000010027 -0.000003631 0.000030137 -0.000000426 0.000002603 0.000007917 0.000003334 -0.000007289 0.000003942 -0.000001736 -0.000005288 -0.000008305 0.000000317 -0.000005395 -0.000003045 0.000002297 -0.000004026 -0.000009937 0.000004849 0.000009102 0.000000972 -0.000002381 0.000005233 -0.000009209 -0.000006387 0.000002922 0.000009780 0.000003727 -0.000000802 0.000003816 0.000000967 0.000002497 0.000008629 0.000003487 -0.000003416 -0.000004904 -0.000001764 0.000002677 -0.000000659 -0.000002936 -0.000000606 -0.000001558 306.2521999999998 AuxInfo=1/0/N:8,25,19,22,23,24,15,16,20,21,17,18,11,12,13,14,6,10,7,9,4,3,5,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:48ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s2;s4;s5;s5;s6;s7;s7;s9;s9;s11;s12;s10;s10;s15s16;s13;s14;s20s21;s17;s18;s23s24;s3;s4;s6;s6;s8;s8;s8;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000246957 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C23H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2521999999998 0 1 AuxInfo=1/0/N:8,25,19,22,23,24,15,16,20,21,17,18,11,12,13,14,6,10,7,9,4,3,5,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:48ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s2;s4;s5;s5;s6;s7;s7;s9;s9;s11;s12;s10;s10;s15s16;s13;s14;s20s21;s17;s18;s23s24;s3;s4;s6;s6;s8;s8;s8;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5777.inp" -scrdir="/scratch/" chk=000246957-Freq.chk nprocshared=4 mem=7GB #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 000246957 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000192 0.000045 0.128747 0.025023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.251796e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2052.7454337844 296 692 296 88 88 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 0 306.2521999999998 AuxInfo=1/0/N:8,25,19,22,23,24,15,16,20,21,17,18,11,12,13,14,6,10,7,9,4,3,5,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:48ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s2;s4;s5;s5;s6;s7;s7;s9;s9;s11;s12;s10;s10;s15s16;s13;s14;s20s21;s17;s18;s23s24;s3;s4;s6;s6;s8;s8;s8;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.641671 0.000000 2.426475 1.508739 0.000000 2.931794 1.551013 1.512565 0.000000 1.471390 2.550472 1.549554 2.662386 0.000000 4.050355 1.498212 2.579383 2.627726 3.809704 0.000000 4.425376 2.666752 2.655630 1.499445 4.001583 3.072863 0.000000 2.456293 3.361736 2.537369 3.941745 1.549068 4.239652 5.190012 0.000000 2.444492 3.796782 2.536573 3.311457 1.533975 5.081314 4.407672 2.549640 0.000000 4.438640 2.478784 3.296881 3.874671 4.155383 1.521207 4.498810 4.018888 5.581773 0.000000 5.276268 3.538545 3.909266 2.507609 5.156534 3.802230 1.421029 6.421842 5.549831 5.320224 0.000000 5.308777 3.536624 3.131623 2.567881 4.522970 3.632105 1.418971 5.495514 4.759083 4.863763 2.440233 0.000000 3.778473 4.593991 3.121607 3.990454 2.561668 5.647735 4.734576 3.133135 1.419054 6.108457 5.994155 4.662489 0.000000 2.739152 4.624358 3.623277 3.985654 2.564809 6.047569 5.086755 3.638762 1.415324 6.651311 5.989477 5.641069 2.441408 0.000000 6.659626 4.808073 5.107443 3.816817 6.429006 4.799806 2.464331 7.644648 6.720805 6.285221 1.410843 2.823488 6.971952 7.181663 0.000000 6.686453 4.807856 4.539693 3.856791 5.932969 4.667580 2.461697 6.884984 6.083291 5.905348 2.818415 1.413335 5.864467 6.893195 2.443941 0.000000 4.376356 3.064474 4.023732 4.610429 4.466423 2.553512 5.492912 4.162802 5.992426 1.419144 6.202456 6.071520 6.734279 6.904117 7.284270 7.175241 0.000000 5.434226 3.576282 3.966148 4.759092 4.833022 2.552858 5.172207 4.405170 6.132895 1.416499 6.122498 5.156291 6.369058 7.363157 6.913155 6.074819 2.441266 0.000000 7.271647 5.335648 5.366921 4.348920 6.761145 5.170987 2.850437 7.848495 6.953573 6.544226 2.447777 2.451266 6.921424 7.582511 1.414998 1.413484 7.721596 6.893843 0.000000 4.900638 5.880698 4.432001 5.068228 3.864285 6.962792 5.633311 4.448319 2.460157 7.501354 6.781573 5.468424 1.412021 2.824489 7.635877 6.494977 8.138554 7.735143 7.514974 0.000000 4.151572 5.905559 4.799145 5.065766 3.865508 7.292385 5.934303 4.816607 2.455391 7.950802 6.779725 6.325400 2.817891 1.414036 7.830387 7.439237 8.280472 8.573356 8.130474 2.442230 0.000000 5.055391 6.446455 5.134197 5.534124 4.379985 7.696144 6.181175 5.152793 2.846026 8.327293 7.147094 6.254091 2.449471 2.453741 8.045879 7.261968 8.830098 8.742538 8.102561 1.414667 1.413465 0.000000 5.323425 4.378511 5.123624 5.910689 5.351035 3.853262 6.808838 4.665251 6.853959 2.458933 7.582807 7.262667 7.516080 7.802858 8.633132 8.355439 1.411666 2.821136 8.985885 8.920014 9.163508 9.666688 0.000000 6.227634 4.755416 5.082928 6.031724 5.665467 3.856471 6.556395 4.887235 6.981689 2.461073 7.521038 6.519597 7.194549 8.216732 8.325218 7.433853 2.824199 1.414958 8.287565 8.557284 9.433735 9.590992 2.445456 0.000000 6.181186 5.082822 5.578994 6.524139 5.895343 4.366832 7.269096 5.007339 7.310868 2.845633 8.162789 7.458880 7.729706 8.418626 9.096525 8.472139 2.450759 2.449341 9.239214 9.117036 9.708551 10.026035 1.415781 1.413084 0.000000 3.410824 2.231060 1.098423 2.248330 2.249312 2.732099 2.874162 2.753243 2.999370 3.271946 4.255866 2.830256 3.093646 4.279577 5.250825 4.178435 4.258203 3.541887 5.223591 4.399849 5.301873 5.357887 5.224318 4.662594 5.398343 0.000000 2.631342 2.184560 2.223599 1.097359 2.807509 3.463477 2.194681 4.264981 3.245447 4.657802 2.758395 3.408887 4.174113 3.519695 4.132445 4.592807 5.150824 5.677618 4.887236 5.106612 4.588303 5.286952 6.455952 6.888333 7.225729 3.151231 0.000000 4.576397 2.096632 3.440837 3.070163 4.619406 1.106784 3.341095 5.168928 5.874525 2.174458 3.648549 4.108846 6.551943 6.684913 4.583350 4.959696 2.850468 3.297761 5.165874 7.825427 7.938890 8.449949 4.191015 4.510590 4.870954 3.744076 3.713273 0.000000 4.734095 2.178142 2.765914 2.757399 4.211583 1.110173 2.701948 4.670014 5.280821 2.166381 3.527741 2.870588 5.591421 6.343604 4.293148 3.772208 3.462353 2.627634 4.398294 6.838391 7.467723 7.689194 4.624344 4.040115 4.857867 2.551681 3.768835 1.785020 0.000000 2.666627 4.241365 3.487784 4.777632 2.174539 5.214253 6.106525 1.102783 2.810666 4.928307 7.284613 6.484209 3.489962 3.579030 8.553028 7.882789 4.831119 5.350831 8.819475 4.616261 4.681805 5.122885 5.173288 5.666215 5.583409 3.811196 4.904608 6.072373 5.727164 0.000000 3.432295 3.927591 2.861601 4.356660 2.214198 4.600167 5.390184 1.105651 2.804110 4.332433 6.730025 5.406399 2.847336 4.072315 7.834620 6.731194 4.716119 4.381220 7.839328 4.124125 5.047020 5.075717 5.113765 4.810339 5.159992 2.651514 4.842707 5.634291 4.796225 1.791960 0.000000 2.729509 3.087000 2.733478 4.073579 2.190044 3.697395 5.307251 1.104956 3.504763 3.174224 6.467111 5.677355 4.137145 4.548024 7.690483 7.040044 3.144422 3.609054 7.942661 5.495727 5.810724 6.214113 3.562226 3.983008 3.962781 2.937311 4.492488 4.586608 4.270790 1.794065 1.794609 0.000000 1.009112 1.935903 2.306237 2.621967 1.972741 3.266661 4.093933 2.814711 3.224805 3.687676 4.843665 5.080303 4.452361 3.651960 6.235042 6.422121 3.573440 4.834451 6.917442 5.660601 5.055288 5.914648 4.650436 5.682386 5.607014 3.317656 2.455091 3.676062 4.085545 3.236687 3.782931 2.711116 0.000000 5.055946 3.565969 4.184424 2.690904 5.246608 3.993183 2.177538 6.568383 5.713785 5.486983 1.096980 3.433628 6.386268 5.965418 2.176163 3.915369 6.145849 6.486840 3.441104 7.190450 6.821613 7.392584 7.555674 7.839477 8.307791 4.761476 2.577440 3.642412 4.011131 7.336843 7.041894 6.567554 4.565557 0.000000 5.128900 3.585076 2.805764 2.802541 4.089196 3.728972 2.181789 4.865193 4.262127 4.703302 3.436832 1.095443 3.939383 5.325307 3.918492 2.172178 5.937469 4.794694 3.438713 4.794603 5.987174 5.764089 7.003076 6.067034 7.062538 2.191191 3.718625 4.454894 2.963796 5.864662 4.599687 5.127864 5.018897 4.343593 0.000000 4.187356 4.493617 2.994853 4.069607 2.770120 5.299282 4.676331 2.993890 2.187392 5.629872 6.041176 4.362320 1.097553 3.440552 6.938376 5.536012 6.387334 5.673102 6.728346 2.169618 3.915346 3.437752 7.090487 6.457838 7.125400 2.594645 4.521659 6.293735 5.116703 3.568206 2.382445 3.875626 4.693675 6.560639 3.461138 0.000000 2.300175 4.514612 3.839760 4.031867 2.740541 6.000702 5.269704 3.850390 2.159268 6.601205 6.011267 6.059021 3.423805 1.093313 7.290213 7.329837 6.667948 7.483058 7.877175 3.917626 2.191722 3.451852 7.588661 8.319226 8.368326 4.692946 3.360543 6.505478 6.462145 3.695589 4.530838 4.590794 3.200534 5.791139 5.880125 4.333638 0.000000 7.406688 5.613195 6.055611 4.682769 7.326661 5.581661 3.453806 8.582122 7.625128 7.067956 2.175499 3.919172 7.954741 7.965895 1.095704 3.438493 7.977337 7.767775 2.180666 8.576695 8.589738 8.881969 9.342489 9.167038 9.878317 6.280300 4.841960 5.187048 5.166468 9.458618 8.838575 8.593601 6.942016 2.503663 5.014111 7.981038 7.983218 0.000000 7.450100 5.615289 5.190683 4.741357 6.540755 5.382682 3.450988 7.351453 6.603882 6.463858 3.914216 2.176556 6.162445 7.497060 3.438223 1.095871 7.804061 6.406479 2.178432 6.696923 7.944378 7.582515 8.886879 7.690049 8.841063 4.634234 5.530412 5.774217 4.388773 8.360096 7.039645 7.539645 7.240302 5.011137 2.495903 5.707631 8.045960 4.346082 0.000000 3.973129 2.920906 4.086999 4.432402 4.413681 2.750527 5.427861 4.362721 5.929357 2.176453 5.976382 6.239577 6.861746 6.647190 7.143293 7.367422 1.096161 3.433371 7.770106 8.229712 8.052518 8.759463 2.178889 3.920349 3.444529 4.581312 4.761155 2.770912 3.819616 4.917333 5.112504 3.439348 3.075256 5.731641 6.237210 6.683839 6.251756 7.745923 8.114592 0.000000 5.860045 3.825453 3.996524 4.712269 5.064527 2.755019 4.843215 4.777607 6.190736 2.177507 5.833675 4.554278 6.222978 7.482543 6.459028 5.331804 3.436463 1.097370 6.239245 7.518168 8.591164 8.613468 3.918500 2.179054 3.441912 3.337364 5.736324 3.547330 2.363012 5.805332 4.563522 4.181476 5.328106 6.369849 4.145448 5.430874 7.729359 7.361098 5.532762 4.340287 0.000000 8.366371 6.403760 6.441030 5.444475 7.838883 6.141874 3.946080 8.901830 7.986307 7.473092 3.441633 3.444555 7.874660 8.599789 2.182640 2.181093 8.676683 7.736103 1.095645 8.383540 9.070742 8.972007 9.915014 9.105021 10.109792 6.238592 5.961281 6.082130 5.320490 9.882620 8.844586 8.990760 8.008042 4.347260 4.342619 7.653402 8.918409 2.515275 2.512018 8.752070 7.014974 0.000000 5.890026 6.629278 5.140418 5.809376 4.736970 7.571385 6.185713 5.155712 3.450396 8.071617 7.360175 5.780139 2.176231 3.920632 8.072943 6.660603 8.812090 8.137177 7.767146 1.096158 3.437567 2.180613 9.540222 8.923791 9.594893 4.900010 5.971547 8.478270 7.315573 5.372994 4.628580 6.175542 6.599919 7.887788 5.015358 2.491855 5.013723 9.040804 6.684757 9.004625 7.805947 8.550192 0.000000 4.757800 6.670314 5.698479 5.807741 4.739684 8.106583 6.670182 5.714583 3.445024 8.805396 7.359877 7.171285 3.914166 2.176192 8.400766 8.235059 9.045562 9.516475 8.804043 3.437150 1.096291 2.178476 9.943333 10.378502 10.578031 6.292880 5.171247 8.666014 8.340929 5.472726 6.040436 6.669442 5.659687 7.284312 6.932575 5.011622 2.525561 9.065738 8.787808 8.716256 9.576946 9.721212 4.345918 0.000000 6.116868 7.505478 6.193285 6.520937 5.475965 8.741998 7.054564 6.212228 3.942007 9.400733 7.951098 7.055804 3.443407 3.447704 8.752344 7.945244 9.924196 9.782982 8.754865 2.182508 2.182702 1.095981 10.754513 10.628455 11.089197 6.373577 6.243650 9.483370 8.687953 6.133917 6.080827 7.285237 6.983512 8.212861 6.584323 4.341670 4.361834 9.550490 8.196084 9.851761 9.608931 9.553573 2.514966 2.514010 0.000000 5.669010 5.090858 5.882764 6.630840 5.911944 4.728277 7.631127 5.192306 7.407963 3.449441 8.337989 8.195766 8.182074 8.229798 9.442687 9.319755 2.176008 3.916978 9.894611 9.565374 9.606578 10.213154 1.095847 3.439072 2.180457 6.107130 7.042709 4.942839 5.593189 5.505981 5.756442 4.103830 5.021090 8.195273 7.964465 7.847141 7.902986 10.098938 9.898341 2.507726 5.014343 10.839656 10.242943 10.312129 11.298757 0.000000 7.119594 5.658450 5.818141 6.819954 6.410507 4.731180 7.225320 5.542943 7.615883 3.451010 8.235647 6.995385 7.649911 8.915929 8.935267 7.807416 3.920084 2.179528 8.741791 8.955808 10.059561 10.084283 3.440278 1.095894 2.179234 5.235341 7.734846 5.418054 4.718773 6.309608 5.270673 4.741557 6.644567 8.653938 6.454427 6.806385 9.115609 9.806506 7.916741 5.016232 2.506584 9.490298 9.201370 11.046825 11.083471 4.347016 0.000000 7.046250 6.142946 6.576183 7.582440 6.768254 5.462624 8.349543 5.729738 8.145848 3.941427 9.257937 8.501407 8.527174 9.243863 10.184291 9.503387 3.443795 3.443634 10.298901 9.888697 10.513347 10.809809 2.182694 2.180632 1.095794 6.369062 8.263175 5.946342 5.932990 6.176248 5.828716 4.710677 6.528703 9.397912 8.055727 7.902123 9.194159 10.965416 9.823623 4.350122 4.348196 11.152854 10.332185 11.377428 11.858272 2.513420 2.513111 0.000000 C23H23NO 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 0 306.2521999999998 AuxInfo=1/0/N:8,25,19,22,23,24,15,16,20,21,17,18,11,12,13,14,6,10,7,9,4,3,5,2,1/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:48ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s1s3;s2;s4;s5;s5;s6;s7;s7;s9;s9;s11;s12;s10;s10;s15s16;s13;s14;s20s21;s17;s18;s23s24;s3;s4;s6;s6;s8;s8;s8;s1;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2319104 0.1710793 0.1154481 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= 19306 NPrTT= 98497 LenC2= 16735 LenP2D= 51962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.68D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 280 280 281 283 284 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1018.43365110962 -1018.55638859849 -0.122737488863 -1018.76710223570 -0.210713637216 -1018.78429327347 -0.017191037762 -1018.79688943179 -0.012596158327 -1018.79800672528 -0.001117293489 -1018.79804069325 -0.000033967970 -1018.79804839461 -0.000007701363 -1018.79819437410 -0.000145979489 -1018.79820472055 -0.000010346451 -1018.79820280134 0.000001919216 -1018.79820510698 -0.000002305636 -1018.79820515682 -0.000000049843 -1018.79820515739 -0.000000000577 -1018.79820515745 -0.000000000054 -1018.79820515746 -0.000000000009 -1018.79820516 16 1.013437261768e+03 -6.473266539855e+03 2.388285639145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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= 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= 939523316 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= 760000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 4.82D+02 7.02D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 8.15D+01 1.53D+00. 144 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 4.20D-01 5.03D-02. 144 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 9.63D-05 5.63D-04. 97 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 2.29D-08 2.10D-05. 4 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 3.19D-12 9.37D-08. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 1.80D-15 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 680 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.519 26.334 247.765 -2.871 8.313 231.788 410.774 58.557 410.901 -7.091 31.540 528.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8593.300S 2018-01-29T04:52:24.000+01:00 -18.73485 -14.01735 -9.95821 -9.94007 -9.93791 -9.93370 -9.92571 -9.91916 -9.91522 -9.91477 -9.91460 -9.91446 -9.91295 -9.91095 -9.91048 -9.91010 -9.90975 -9.90723 -9.90440 -9.89910 -9.89842 -9.89710 -9.89617 -9.88922 -9.87523 -0.92121 -0.87894 -0.78492 -0.78070 -0.76773 -0.71847 -0.70151 -0.69149 -0.68279 -0.67766 -0.66403 -0.65195 -0.64315 -0.58609 -0.57735 -0.55658 -0.55039 -0.54554 -0.53670 -0.52720 -0.51612 -0.49544 -0.47894 -0.46134 -0.45878 -0.44873 -0.43611 -0.41654 -0.41544 -0.41108 -0.40571 -0.39975 -0.39073 -0.38251 -0.38089 -0.37955 -0.37668 -0.36902 -0.36291 -0.36142 -0.35753 -0.34002 -0.33554 -0.32868 -0.32532 -0.32225 -0.31624 -0.30893 -0.30792 -0.30273 -0.29976 -0.29191 -0.28410 -0.27717 -0.26329 -0.23488 -0.23177 -0.23032 -0.22409 -0.21749 -0.21216 -0.20989 -0.19962 -0.05447 -0.04749 -0.04433 -0.03970 -0.03003 -0.02622 0.05623 0.06312 0.06809 0.07966 0.08607 0.08681 0.09596 0.10277 0.10797 0.10973 0.11080 0.11965 0.12451 0.12905 0.13070 0.13442 0.13666 0.13881 0.14246 0.14494 0.15026 0.15499 0.15615 0.16144 0.16432 0.16630 0.17650 0.17990 0.18454 0.18783 0.19356 0.19721 0.20469 0.21261 0.21872 0.22397 0.22876 0.23247 0.23602 0.24044 0.24451 0.25799 0.26427 0.26727 0.26965 0.27516 0.28028 0.28652 0.28794 0.29050 0.29344 0.30145 0.30947 0.31632 0.31688 0.32062 0.32970 0.33136 0.33769 0.34195 0.34902 0.35495 0.35726 0.35911 0.36120 0.36387 0.36663 0.37075 0.37606 0.37759 0.38316 0.38576 0.38950 0.39355 0.39646 0.40573 0.40811 0.41080 0.41597 0.41847 0.42154 0.42436 0.42884 0.43213 0.43634 0.44035 0.44309 0.45056 0.45626 0.46620 0.47462 0.47671 0.48131 0.48842 0.49385 0.49776 0.50575 0.51029 0.53551 0.53988 0.54410 0.55897 0.57042 0.57946 0.59419 0.59921 0.60757 0.61601 0.61898 0.62279 0.62773 0.63408 0.64131 0.64734 0.66106 0.66433 0.67651 0.69847 0.70138 0.71737 0.71907 0.73046 0.74331 0.75411 0.78334 0.80403 0.82701 0.85009 0.86939 0.88344 0.90602 0.90693 0.90850 0.91194 0.92152 0.93340 0.94175 0.94401 0.95835 0.96712 0.97726 0.99988 1.00664 1.01912 1.02914 1.04092 1.04504 1.05326 1.06797 1.08289 1.09033 1.09706 1.11875 1.13287 1.14628 1.16556 1.16694 1.17396 1.17874 1.20190 1.22367 1.22916 1.25958 1.26512 1.26830 1.30845 1.32437 1.33066 1.34797 1.37568 1.41727 1.48208 1.48741 1.51182 1.53062 1.54798 1.80481 22.28718 22.32905 22.35150 22.51888 22.53047 22.54349 22.54839 22.55255 22.56777 22.59489 22.62624 22.63044 22.63998 22.66917 22.67209 22.67421 22.67977 22.69409 22.69791 22.70826 22.77069 22.77540 22.79157 31.52084 41.58735 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 O N 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 -0.487637 -0.195814 -0.192854 -0.313538 0.105367 -0.581297 0.472137 -0.734647 0.446595 0.509984 -0.388715 -0.399469 -0.394513 -0.414492 -0.236246 -0.242037 -0.376288 -0.444623 -0.237041 -0.249008 -0.218335 -0.244823 -0.224697 -0.220159 -0.237384 0.228516 0.267370 0.239303 0.216985 0.244064 0.200338 0.240138 0.369489 0.240859 0.231010 0.214281 0.290255 0.228927 0.227300 0.245844 0.231509 0.230853 0.221002 0.222716 0.224939 0.228468 0.225751 0.229615 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 O N C C C C C C C C C C C C C C C C C C C C C C C -0.118148 -0.195814 0.035662 -0.046168 0.105367 -0.125009 0.472137 -0.050106 0.446595 0.509984 -0.147856 -0.168459 -0.180232 -0.124237 -0.007320 -0.014736 -0.130444 -0.213114 -0.006188 -0.028006 0.004381 -0.019884 0.003771 0.005592 -0.007768 0.00000 -5.30723329e-01 1.03682175e+00 7.69985521e-01 2.60518567e+02 2.63336257e+01 2.47765434e+02 -2.87099566e+00 8.31324746e+00 2.31788381e+02 -18.1843 -6.1039 -0.0007 -0.0005 -0.0004 3.8754 8.1164 21.2785 27.0213 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 -17.7855 21.2194 26.9221 29.3671 37.1268 42.0545 48.6856 88.5658 113.5675 143.3563 176.7409 188.4037 207.5130 236.8455 249.9545 263.1005 300.3078 318.1411 342.4867 358.3756 383.8964 402.9303 403.5185 404.2231 416.6739 452.8072 475.5692 486.2503 500.3547 553.4578 583.3550 616.2611 616.3204 617.1721 624.0593 632.4171 678.7653 701.2608 703.8010 707.2286 724.1300 742.1173 756.6198 769.7778 784.2160 804.3134 816.9946 853.5035 854.1584 856.0405 863.9057 880.0399 915.1467 922.0943 926.5703 929.5219 969.8620 975.7523 978.0043 979.1659 989.7698 990.2545 990.6303 995.3379 997.6942 1000.0507 1019.8752 1023.3370 1027.0577 1027.2689 1047.9643 1068.0881 1078.7880 1082.1401 1085.5549 1100.9321 1119.3974 1144.6706 1169.3864 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