Gaussian 09 GINC-KIMIK2070 CBGUSER 000186364 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.24369999999976 0 1 AuxInfo=1/0/N:27,26,24,23,22,21,18,16,17,14,15,11,19,13,12,10,7,8,5,25,9,6,20,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:47OO1OO1CC3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s6;s6;s5;s9;s9;s7;s8;s10s14;s12s15;s10;s11;s1s2s5;s13s18;s12;s13;s22s23;s3s4s19;s1;s26;s5;s11;s11;s14;s15;s16;s17;s18;s19;s19;s21;s22;s23;s24;s26;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21356.inp" -scrdir="/scratch/" chk=000186364.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 000186364 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 19 21 22 22 23 23 24 26 26 26 27 27 27 20 26 20 25 47 25 7 11 20 28 8 9 10 8 14 15 12 13 16 18 19 29 30 17 22 21 23 16 31 17 32 33 34 21 35 25 36 37 38 24 39 24 40 41 27 42 43 44 45 46 1.3715 1.4651 1.2072 1.379 0.9941 1.2075 1.5126 1.5407 1.5243 1.1293 1.4244 1.4462 1.422 1.411 1.403 1.4541 1.4221 1.4229 1.4041 1.4529 1.5299 1.1117 1.1119 1.4526 1.4039 1.4531 1.4044 1.3926 1.0957 1.3538 1.0941 1.0898 1.0902 1.3544 1.0902 1.4978 1.1134 1.1164 1.09 1.3967 1.0888 1.3965 1.089 1.0899 1.5136 1.1054 1.1045 1.0966 1.1009 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 25 7 7 7 11 11 20 8 8 9 5 5 8 6 6 7 6 6 12 6 6 16 5 5 5 19 19 29 9 9 17 9 9 21 7 7 16 8 8 17 10 10 14 12 12 15 10 10 21 11 11 11 25 25 36 1 1 2 13 13 18 12 12 24 13 13 24 22 22 23 3 3 4 1 1 1 27 27 42 26 26 26 44 44 45 1 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 47 11 20 28 20 28 28 9 10 10 8 14 14 7 15 15 12 13 13 16 18 18 19 29 30 29 30 30 17 22 22 21 23 23 16 31 31 17 32 32 14 33 33 15 34 34 21 35 35 25 36 37 36 37 37 2 5 5 18 38 38 24 39 39 24 40 40 23 41 41 4 19 19 27 42 43 42 43 43 44 45 46 45 46 46 118.3686 112.789 112.104 109.9495 109.7171 108.5425 108.6622 107.754 120.1564 120.3034 119.5401 120.9063 119.2165 119.8656 119.0908 118.0222 122.8869 120.1573 120.1326 119.7101 119.2225 119.0643 121.7132 111.3577 110.0513 109.8714 110.0335 109.9503 105.4096 118.4878 119.55 121.9617 118.7798 119.4185 121.8017 121.1578 119.3199 119.517 121.9407 117.1609 120.8937 120.352 119.9409 119.7071 121.229 117.4927 121.2778 121.2962 117.4088 121.2951 111.064 111.3542 110.7712 108.9543 110.2282 104.2542 122.8264 107.8591 129.3136 121.1867 117.4967 121.3167 120.2434 119.8991 119.8574 120.3408 119.8313 119.828 120.737 119.6294 119.6336 119.5748 109.4634 130.9569 109.8727 100.7059 108.3897 113.4061 112.7505 110.9518 111.4651 111.205 111.6947 107.3527 107.7261 107.1691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 26 26 20 20 20 47 47 11 11 20 20 28 28 7 7 7 20 20 20 28 28 28 7 7 11 11 28 28 9 9 10 10 8 8 10 10 8 8 9 9 5 5 14 14 5 5 8 8 6 6 7 7 6 6 13 13 6 6 12 12 6 6 18 18 6 6 16 16 5 5 5 29 29 29 30 30 30 9 9 22 22 9 9 17 17 9 9 23 23 9 9 21 21 7 7 31 31 8 8 32 32 10 10 35 35 11 11 36 36 37 37 12 12 39 39 13 13 40 40 1 1 1 42 42 42 43 43 43 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 26 26 26 25 25 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 22 22 22 22 21 21 21 21 23 23 23 23 16 16 16 16 17 17 17 17 21 21 21 21 25 25 25 25 25 25 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 2 5 27 42 43 4 19 8 14 8 14 8 14 19 29 30 19 29 30 19 29 30 1 2 1 2 1 2 7 15 7 15 12 13 12 13 16 18 16 18 6 15 6 15 16 31 16 31 17 32 17 32 17 22 17 22 21 23 21 23 14 33 14 33 21 35 21 35 25 36 37 25 36 37 25 36 37 15 34 15 34 24 39 24 39 18 38 18 38 24 40 24 40 10 33 10 33 12 34 12 34 13 38 13 38 3 4 3 4 3 4 23 41 23 41 22 41 22 41 44 45 46 44 45 46 44 45 46 0.2601 -179.4173 76.9584 -163.1594 -46.6493 0.1015 179.38 -110.6765 68.0809 128.4887 -52.7539 10.1499 -171.0928 59.3301 -62.9657 -178.604 -179.0253 58.6789 -56.9594 -62.1042 175.6 59.9617 -114.6496 65.7008 122.3956 -57.2541 4.8935 -174.7562 -179.2793 0.8237 0.6211 -179.2759 -0.2495 179.7228 179.8493 -0.1784 0.165 -179.8732 -179.934 0.0279 177.73 -2.3783 -1.0194 178.8723 -178.128 2.721 0.6425 -178.5085 -0.7595 178.4575 179.3477 -1.4353 -0.4182 179.8067 179.6094 -0.1657 0.2008 -179.8179 -179.8268 0.1545 -0.5597 179.413 179.4796 -0.5478 0.1016 -179.9028 -179.9376 0.058 171.0463 49.4244 -66.1095 -66.6476 171.7304 56.1966 49.0261 -72.5959 171.8703 0.5019 -179.2443 -179.7287 0.5251 0.0655 -179.9657 -179.7015 0.2672 -0.0731 179.892 179.9461 -0.0888 -0.0432 179.9644 179.9375 -0.0549 0.1612 -179.8114 179.3106 -0.6621 0.0935 179.8301 -179.0946 0.642 -0.079 179.9572 179.9255 -0.0382 162.2952 -18.5357 -74.6904 104.4788 39.1384 -141.6925 0.0471 -179.9852 -179.9217 0.046 -0.0584 179.9739 179.9341 -0.0336 171.7391 -68.5046 51.1731 59.9184 179.6747 -60.6477 -67.2413 52.515 172.1926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 274 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17162 LenP2D= 53129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.52D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00182 0.00244 0.00325 0.00490 0.00592 0.00740 0.01489 0.01503 0.01632 0.01659 0.01685 0.01705 0.01732 0.01802 0.01822 0.01897 0.01965 0.01981 0.01986 0.01997 0.02003 0.02077 0.02079 0.02086 0.02093 0.02109 0.02124 0.02134 0.02225 0.02252 0.02282 0.03585 0.03697 0.04218 0.04546 0.04738 0.04966 0.05074 0.05216 0.05294 0.05532 0.05665 0.05822 0.06324 0.08199 0.09495 0.11586 0.12014 0.13229 0.13760 0.14607 0.15141 0.15974 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16028 0.16052 0.16057 0.16164 0.18189 0.21143 0.21866 0.22103 0.22389 0.22468 0.22564 0.22721 0.23530 0.24077 0.24421 0.24590 0.24675 0.24875 0.24962 0.25002 0.25341 0.25888 0.26965 0.28351 0.29401 0.29614 0.30304 0.30836 0.31265 0.31959 0.32217 0.32289 0.32412 0.32452 0.32766 0.33085 0.33226 0.33417 0.33612 0.33983 0.34141 0.34219 0.34442 0.34788 0.34800 0.34817 0.34825 0.34882 0.34942 0.35127 0.35263 0.36044 0.36806 0.37102 0.37840 0.38764 0.38885 0.39668 0.40763 0.42870 0.43522 0.44656 0.44901 0.45665 0.45999 0.46087 0.47093 0.48555 0.48814 0.50468 0.52642 0.53385 0.90780 1.01349 RFO step: Lambda=-6.93761378D-08. 1 2 3 0.00119729 0.00000158 0.00000000 0.00000165 0.00000099 0.00000099 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.63519 2.83297 2.36818 2.65587 1.88200 2.36260 2.90715 2.94239 2.89490 2.08051 2.74032 2.72111 2.72638 2.70928 2.68056 2.74213 2.72472 2.72981 2.68248 2.73385 2.90810 2.08518 2.09029 2.72983 2.68531 2.73379 2.68639 2.65521 2.07066 2.61298 2.06652 2.07131 2.07199 2.61209 2.07154 2.86297 2.09232 2.09298 2.07170 2.66586 2.07151 2.66616 2.07170 2.06990 2.89301 2.08165 2.08644 2.08983 2.08398 2.08574 2.03481 1.90311 1.96214 1.90899 1.92061 1.91252 1.90053 1.85602 2.10351 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0.00006 0.00008 0.00144 0.00121 0.00123 0.00143 0.00121 0.00123 0.00136 0.00114 0.00116 -0.00006 -0.00008 -0.00004 -0.00006 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00008 0.00006 0.00011 -0.00001 0.00001 -0.00006 -0.00004 0.00004 0.00003 0.00002 0.00001 0.00226 0.00245 0.00246 0.00266 0.00246 0.00265 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00086 0.00078 0.00072 0.00091 0.00083 0.00077 0.00076 0.00068 0.00062 2.63502 2.83310 2.36821 2.65573 1.88196 2.36263 2.90718 2.94223 2.89504 2.08051 2.74029 2.72114 2.72635 2.70928 2.68058 2.74218 2.72469 2.72978 2.68249 2.73390 2.90813 2.08513 2.09028 2.72987 2.68531 2.73383 2.68640 2.65525 2.07066 2.61294 2.06652 2.07131 2.07199 2.61207 2.07155 2.86302 2.09230 2.09300 2.07171 2.66588 2.07152 2.66618 2.07171 2.06990 2.89296 2.08164 2.08643 2.08984 2.08402 2.08575 2.03487 1.90312 1.96212 1.90901 1.92059 1.91250 1.90070 1.85588 2.10350 2.09871 2.08097 2.14034 2.05925 2.08339 2.07880 2.05094 2.15343 2.09939 2.10055 2.08325 2.07551 2.08390 2.12377 1.94744 1.91566 1.90680 1.92328 1.91491 1.85334 2.06498 2.08717 2.13104 2.07563 2.08213 2.12543 2.12334 2.07251 2.08719 2.12720 2.08562 2.07030 2.10654 2.08258 2.09406 2.12033 2.06633 2.09651 2.11538 2.06376 2.10405 1.96398 1.95060 1.93481 1.88505 1.88118 1.84265 2.15660 1.92831 2.19820 2.10994 2.06811 2.10513 2.10481 2.08077 2.09761 2.10829 2.07864 2.09625 2.10073 2.09149 2.09096 2.12544 1.93497 2.22277 1.93193 1.80571 1.89161 1.95910 1.94406 1.92575 1.91398 1.93375 1.93700 1.88723 1.88794 1.90268 -0.02175 3.10728 1.51582 -2.66539 -0.62098 0.01193 -3.12530 -2.01324 1.10636 2.14127 -1.02232 0.10857 -3.05502 1.06277 -1.07438 -3.09993 -3.09372 1.05231 -0.97324 -1.07034 3.07570 1.05014 -1.73071 1.39795 2.39425 -0.76028 0.34261 -2.81191 -3.13263 0.00622 0.00780 -3.13653 -0.00099 3.14038 -3.14142 -0.00005 0.00213 3.14151 -3.14061 -0.00123 3.10646 -0.03222 -0.01284 3.13166 -3.11215 0.04746 0.00819 -3.11539 -0.00668 3.12287 3.13205 -0.02159 -0.00404 3.14055 3.13778 -0.00082 0.00104 -3.14055 -3.14077 0.00082 -0.00707 3.13278 3.13679 -0.00655 0.00157 -3.14043 3.14089 -0.00111 3.13949 1.01492 -1.03554 -1.01092 -3.13549 1.09723 1.02372 -1.10085 3.13187 0.00373 -3.13373 -3.14094 0.00479 0.00025 3.14141 -3.13823 0.00293 -0.00074 3.14094 3.14085 -0.00065 -0.00025 3.14134 3.14134 -0.00026 0.00197 -3.13787 3.12540 -0.01444 0.00173 3.13912 -3.12791 0.00947 -0.00057 3.14094 3.14144 -0.00024 -3.03161 0.11465 -0.87022 2.27604 1.11292 -2.02400 0.00033 3.14155 -3.14082 0.00040 -0.00033 -3.14155 3.14127 0.00005 3.06243 -1.13881 0.97758 1.05453 3.13647 -1.03032 -1.11485 0.96709 3.08348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.008700 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.268188e-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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 19 21 22 22 23 23 24 26 26 26 27 27 27 20 26 20 25 47 25 7 11 20 28 8 9 10 8 14 15 12 13 16 18 19 29 30 17 22 21 23 16 31 17 32 33 34 21 35 25 36 37 38 24 39 24 40 41 27 42 43 44 45 46 1.3945 1.4991 1.2532 1.4054 0.9959 1.2502 1.5384 1.557 1.5319 1.101 1.4501 1.44 1.4427 1.4337 1.4185 1.4511 1.4419 1.4446 1.4195 1.4467 1.5389 1.1034 1.1061 1.4446 1.421 1.4467 1.4216 1.4051 1.0957 1.3827 1.0936 1.0961 1.0964 1.3823 1.0962 1.515 1.1072 1.1076 1.0963 1.4107 1.0962 1.4109 1.0963 1.0953 1.5309 1.1016 1.1041 1.1059 1.1028 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-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|-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 20 25 7 7 7 11 11 20 8 8 9 5 5 8 6 6 7 6 6 12 6 6 16 5 5 5 19 19 29 9 9 17 9 9 21 7 7 16 8 8 17 10 10 14 12 12 15 10 10 21 11 11 11 25 25 36 1 1 2 13 13 18 12 12 24 13 13 24 22 22 23 3 3 4 1 1 1 27 27 42 26 26 26 44 44 45 1 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 47 11 20 28 20 28 28 9 10 10 8 14 14 7 15 15 12 13 13 16 18 18 19 29 30 29 30 30 17 22 22 21 23 23 16 31 31 17 32 32 14 33 33 15 34 34 21 35 35 25 36 37 36 37 37 2 5 5 18 38 38 24 39 39 24 40 40 23 41 41 4 19 19 27 42 43 42 43 43 44 45 46 45 46 46 116.5861 109.0402 112.4223 109.3769 110.043 109.5792 108.8922 106.3423 120.5224 120.2465 119.2311 122.6303 117.9874 119.3707 119.1054 117.5092 123.3852 120.2869 120.353 119.3601 118.9184 119.3977 121.6838 111.5875 109.7554 109.2475 110.1959 109.7107 106.1945 118.313 119.5858 122.1009 118.9238 119.297 121.7792 121.6583 118.7458 119.5878 121.8798 119.5026 118.6141 120.6963 119.3215 119.9822 121.4872 118.396 120.1163 121.2028 118.2486 120.5485 112.536 111.7534 110.8599 107.9958 107.7866 105.5788 123.559 110.4879 125.9487 120.8915 118.4978 120.6107 120.597 119.2176 120.1854 120.7967 119.096 120.1073 120.3633 119.8339 119.8028 121.7696 110.8744 127.3555 110.704 103.4574 108.382 112.2435 111.3818 110.3361 109.6577 110.7971 110.9797 108.136 108.168 109.0186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 26 26 20 20 20 47 47 11 11 20 20 28 28 7 7 7 20 20 20 28 28 28 7 7 11 11 28 28 9 9 10 10 8 8 10 10 8 8 9 9 5 5 14 14 5 5 8 8 6 6 7 7 6 6 13 13 6 6 12 12 6 6 18 18 6 6 16 16 5 5 5 29 29 29 30 30 30 9 9 22 22 9 9 17 17 9 9 23 23 9 9 21 21 7 7 31 31 8 8 32 32 10 10 35 35 11 11 36 36 37 37 12 12 39 39 13 13 40 40 1 1 1 42 42 42 43 43 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 20 20 26 26 26 25 25 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 22 22 22 22 21 21 21 21 23 23 23 23 16 16 16 16 17 17 17 17 21 21 21 21 25 25 25 25 25 25 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 2 5 27 42 43 4 19 8 14 8 14 8 14 19 29 30 19 29 30 19 29 30 1 2 1 2 1 2 7 15 7 15 12 13 12 13 16 18 16 18 6 15 6 15 16 31 16 31 17 32 17 32 17 22 17 22 21 23 21 23 14 33 14 33 21 35 21 35 25 36 37 25 36 37 25 36 37 15 34 15 34 24 39 24 39 18 38 18 38 24 40 24 40 10 33 10 33 12 34 12 34 13 38 13 38 3 4 3 4 3 4 23 41 23 41 22 41 22 41 44 45 46 44 45 46 44 45 -1.2526 178.0228 86.7598 -152.8063 -35.6725 0.674 -179.0859 -115.3747 63.3783 122.6601 -58.587 6.185 -175.0621 60.8912 -61.5609 -177.6193 -177.2585 60.2894 -55.7689 -61.3224 176.2255 60.1672 -99.1789 80.0752 137.1629 -43.583 19.6195 -161.1265 -179.4779 0.3651 0.4551 -179.7018 -0.0608 179.9267 -179.9946 -0.0071 0.1285 179.9986 -179.9376 -0.0675 177.9807 -1.8526 -0.7557 179.4111 -178.3087 2.7248 0.4862 -178.4803 -0.3894 178.9175 179.4464 -1.2467 -0.2331 179.9395 179.7793 -0.0482 0.0612 -179.939 -179.9512 0.0487 -0.4152 179.4882 179.7177 -0.3789 0.09 -179.9345 179.9564 -0.0681 179.7972 58.0809 -59.4025 -58.0038 -179.72 62.7965 58.5765 -63.1398 179.3768 0.2171 -179.5447 -179.9601 0.2782 0.0143 179.9891 -179.8064 0.1685 -0.0405 179.9634 179.9597 -0.0364 -0.0154 179.9843 179.9844 -0.0159 0.1109 -179.7918 179.0689 -0.8339 0.1001 179.8579 -179.2127 0.545 -0.0352 179.9608 179.9898 -0.0141 -173.8282 6.4286 -50.0014 130.2554 63.6246 -116.1186 0.0196 179.9976 -179.955 0.023 -0.019 -179.997 179.9812 0.0033 175.415 -65.2936 55.9701 60.3678 179.6592 -59.0772 -63.9198 55.3715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.24369999999976 AuxInfo=1/0/N:27,26,24,23,22,21,18,16,17,14,15,11,19,13,12,10,7,8,5,25,9,6,20,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:47OO1OO1CC3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s6;s6;s5;s9;s9;s7;s8;s10s14;s12s15;s10;s11;s1s2s5;s13s18;s12;s13;s22s23;s3s4s19;s1;s26;s5;s11;s11;s14;s15;s16;s17;s18;s19;s19;s21;s22;s23;s24;s26;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265726 0.000000 6.976608 6.639065 0.000000 6.021447 5.597602 2.236827 0.000000 2.342345 2.472359 4.880673 4.402122 0.000000 5.409958 5.379193 6.172303 6.993692 3.841791 0.000000 3.366066 3.109738 5.156195 5.230871 1.512640 2.444212 0.000000 4.176561 4.417640 5.458432 5.975556 2.543887 1.424440 1.410959 0.000000 6.474558 6.730403 6.892883 7.979322 5.031448 1.446173 3.770324 2.488005 0.000000 5.902902 5.334003 6.579263 7.333632 4.339780 1.422045 2.828011 2.468888 2.478204 0.000000 3.436508 3.041976 3.681165 2.908968 1.540745 4.735097 2.532969 3.558081 5.920864 5.091945 0.000000 6.526279 7.214173 6.969500 8.068962 5.241018 2.486016 4.286950 2.876206 1.422127 3.778196 6.148788 0.000000 7.737541 7.799733 7.865329 9.106392 6.301549 2.486370 4.930532 3.786080 1.422893 2.861596 7.134814 2.460252 0.000000 4.105936 3.040074 5.639330 5.685242 2.515569 2.802370 1.402960 2.435277 4.248504 2.426316 3.153566 5.118741 5.107334 0.000000 4.286896 5.166785 5.584761 6.134988 2.978883 2.467693 2.516563 1.454062 2.834335 3.779926 3.970985 2.445819 4.257165 3.787690 0.000000 5.334022 4.299480 6.330044 6.735001 3.807607 2.437922 2.435006 2.826297 3.758184 1.404142 4.424275 4.923859 4.265709 1.392573 4.279465 0.000000 5.497505 6.482790 6.326959 7.174458 4.332309 2.841633 3.750797 2.455607 2.470448 4.263661 5.254883 1.452596 3.777072 4.890768 1.353822 5.099665 0.000000 7.292932 6.668061 7.613462 8.575239 5.792437 2.477971 4.280663 3.788349 2.840867 1.452862 6.494205 4.262887 2.446271 3.766661 4.944493 2.495430 5.128055 0.000000 4.675639 4.501990 2.349785 2.464293 2.535998 4.576559 3.011722 3.541381 5.540932 5.090098 1.529870 5.654803 6.721744 3.745230 3.755054 4.727901 4.822290 6.380448 0.000000 1.371483 1.207245 6.144234 5.245416 1.524268 4.804161 2.486931 3.644306 6.054582 5.070482 2.488168 6.346342 7.250760 2.968738 4.150715 4.293796 5.472556 6.483200 3.860830 0.000000 8.065063 7.733092 8.170596 9.345222 6.591047 2.848548 5.104103 4.272951 2.475258 2.447395 7.348730 3.779879 1.453078 4.873669 5.125648 3.729567 4.945085 1.354445 7.059544 7.399828 0.000000 7.807990 8.600068 7.982667 9.245461 6.615069 3.765759 5.690693 4.280063 2.441873 4.920075 7.490729 1.403915 2.819756 6.486075 3.730014 6.174082 2.498010 5.093398 6.890365 7.714261 4.272613 0.000000 8.832516 9.090506 8.765759 10.152069 7.472507 3.765513 6.183563 4.929306 2.441314 4.265940 8.308849 2.817559 1.404394 6.477112 5.088321 5.670015 4.269831 3.729813 7.778714 8.464333 2.496913 2.427874 0.000000 8.858159 9.436367 8.813533 10.209053 7.600386 4.255093 6.494016 5.120797 2.808923 5.108489 8.457372 2.428357 2.429780 7.057385 4.874175 6.478211 3.771173 4.876044 7.846382 8.659845 3.771357 1.396679 1.396474 0.000000 5.798363 5.457162 1.378974 1.207529 3.858565 5.955462 4.443117 5.013744 6.868680 6.359450 2.496226 6.962393 7.972910 4.975774 5.178549 5.914961 6.148389 7.564744 1.497825 4.978451 8.256762 8.116224 8.987105 9.045450 0.000000 1.465077 2.735872 8.303971 7.135516 3.732786 6.614224 4.649213 5.489608 7.675734 6.975294 4.696191 7.763903 8.869373 5.147211 5.640597 6.309680 6.783238 8.298642 6.042871 2.436565 9.115257 9.006098 9.962651 10.018359 7.063264 0.000000 2.438234 3.148562 8.413412 6.893563 4.394010 7.754780 5.558716 6.553291 8.885103 8.066164 4.918463 8.962922 10.112511 5.988053 6.692374 7.257867 7.898616 9.432302 6.333671 3.103334 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7.235094 6.871644 8.753846 6.872639 7.219464 9.883026 8.821445 10.469088 10.468766 0.000000 2.123770 2.452404 8.823328 7.669834 4.039922 6.408172 4.588306 5.494843 7.528249 6.529331 5.062553 7.851308 8.589258 4.763198 5.953370 5.765103 7.102359 7.735419 6.475801 2.576415 8.650948 9.122971 9.754133 9.990600 7.589558 1.104098 2.189798 4.373469 5.107916 5.070563 4.444604 5.628153 6.212112 7.644292 8.066680 6.744247 6.765398 9.600913 9.550680 10.601553 10.986834 1.810476 0.000000 3.447007 4.157221 9.892050 8.592130 5.595446 8.587359 6.595582 7.465930 9.624741 8.899491 6.326137 9.686388 10.809419 7.005883 7.573454 8.156787 8.690248 10.174164 7.735956 4.213969 11.029514 10.896281 11.888620 11.927131 8.658693 2.169276 1.105891 5.618115 6.535532 5.886039 6.610178 6.941380 8.648672 8.978995 10.564649 7.825197 8.316761 12.015806 11.127172 12.805624 12.870444 2.540906 2.552519 0.000000 2.799193 2.884203 8.303494 6.863049 4.377859 7.835752 5.567249 6.630346 8.997695 8.100173 4.797413 9.131993 10.227154 5.947829 6.845113 7.231753 8.102838 9.454016 6.243518 3.064212 10.399823 10.437275 11.391354 11.484543 7.024810 2.181452 1.102793 4.546902 4.951975 4.260132 5.434009 6.180565 7.723247 8.469398 9.825170 6.438965 6.907421 11.421917 10.722320 12.327608 12.481635 3.110902 2.514137 1.788404 0.000000 2.728272 4.031065 8.686136 7.633943 4.698992 7.944068 5.910664 6.660233 8.899782 8.492583 5.385719 8.764651 10.206128 6.633506 6.508451 7.886782 7.605387 9.855305 6.628576 3.644146 10.610016 9.949420 11.218428 11.103100 7.566130 2.184462 1.103729 4.445173 5.862069 4.834025 6.388190 5.707027 8.555570 7.761671 10.389849 6.524903 7.311513 11.655578 10.067883 12.209710 12.022487 2.551807 3.107560 1.789522 1.796572 0.000000 7.994540 7.353253 0.995914 2.391694 5.809560 7.398161 6.215236 6.656318 8.166200 7.713453 4.500548 8.271285 9.128299 6.594081 6.808563 7.329555 7.605379 8.729239 3.272423 7.019697 9.363741 9.294465 10.051410 10.126050 1.969849 9.302191 9.468444 5.967669 4.703387 4.653979 6.607700 6.569995 7.853631 7.969718 9.160786 3.504897 3.569857 10.230193 9.587747 10.859829 10.983392 10.040639 9.553811 10.532100 8.883531 9.351183 0.000000 0.2384886 0.1158715 0.0989768 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= 296 297 297 297 297 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17082 LenP2D= 52716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.66D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 296 296 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1187.39773872079 -1187.41866724962 -0.020928528829 -1187.69822547974 -0.279558230125 -1186.83465209678 0.863573382970 -1187.78344839569 -0.948796298916 -1187.86374494822 -0.080296552524 -1187.86587150502 -0.002126556803 -1187.86594464130 -0.000073136280 -1187.86597391383 -0.000029272529 -1187.86598022564 -0.000006311815 -1187.86615039262 -0.000170166980 -1187.86617009883 -0.000019706211 -1187.86616737549 0.000002723345 -1187.86617043826 -0.000003062772 -1187.86617052699 -0.000000088728 -1187.86617052810 -0.000000001106 -1187.86617052822 -0.000000000128 -1187.86617052832 -0.000000000098 -1187.86617053 18 1.183294566157e+03 -7.449912844070e+03 2.738710347956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 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. 6.78029501e-01 1.15446466e-01 4.80581781e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009780496 -0.001890225 0.018159359 -0.029609666 0.008584356 -0.062562093 0.019113766 -0.024749401 0.000070172 -0.065760398 0.025398496 0.002982077 -0.000701092 0.002510916 0.011043075 0.014132777 -0.004335437 0.006098778 -0.005367125 0.002760379 0.003604937 0.003726520 0.000251376 0.012179191 -0.013116126 0.004135860 -0.006122534 0.011818062 -0.004839721 -0.009721618 -0.010450931 0.000823302 -0.001051463 -0.011560417 0.004553992 0.009554913 -0.001430761 -0.000584454 -0.015822437 -0.009921940 0.001781535 -0.006948406 -0.022468178 0.006628183 -0.010973994 -0.001818845 0.000142290 -0.007724783 0.023152269 -0.007551117 0.006194773 -0.022685281 0.007468509 -0.006652040 0.010788064 0.005912005 -0.004451136 0.026589076 -0.014717340 0.053275106 0.020160977 -0.006053743 0.013392448 0.002235070 -0.000168799 0.007611136 0.006735725 -0.002545913 -0.003420062 0.010256106 -0.003232574 0.004962979 0.047276221 -0.019716090 -0.001063961 0.006823226 0.007226902 0.003420150 -0.011076248 0.000533227 -0.002919193 -0.009414691 0.001144549 -0.018007741 0.002539728 0.000235127 0.002633752 0.003082101 -0.001379289 -0.000558210 0.000347379 -0.000139869 0.000838243 0.004239427 -0.001228587 0.003640737 0.000416257 -0.000423127 -0.004188588 -0.000265926 0.000499541 0.004293091 0.000145198 -0.000355997 -0.004256464 -0.003827509 -0.000352533 -0.001157079 -0.007183696 0.000367150 0.004223502 0.002979543 -0.001259728 -0.003128954 -0.000171901 0.000419389 0.004915132 0.003171137 -0.001347003 -0.003444949 0.003353237 -0.001067504 0.001579216 -0.003701284 0.005306691 -0.003936672 -0.001391902 0.002681028 -0.000007696 -0.000348714 0.006010072 -0.000027413 0.000676529 -0.000356428 -0.002147929 0.001187682 -0.000844577 0.005239904 -0.002453942 0.003764580 0.000382743 0.065760398 0.012940509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1187.88413999586 -1187.88439991044 -0.000259914579 -1187.88440303824 -0.000003127800 -1187.88439012679 0.000012911447 -1187.88450077457 -0.000110647775 -1187.88446073484 0.000040039730 -1187.88451799171 -0.000057256870 -1187.88451820665 -0.000000214936 -1187.88451853065 -0.000000324007 -1187.88451854869 -0.000000018039 -1187.88451854934 -0.000000000651 -1187.88451854941 -0.000000000064 -1187.88451854939 0.000000000015 -1187.88451855 13 1.182056853167e+03 -7.390738814978e+03 2.709894348218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 -18.810214 -18.807856 -18.768387 -18.762973 -10.039520 -10.030290 -9.957934 -9.930507 -9.926398 -9.925952 -9.922560 -9.921575 -9.921255 -9.921013 -9.920795 -9.919740 -9.912824 -9.912415 -9.911811 -9.911574 -9.911131 -9.910634 -9.910589 -9.909542 -9.908575 -9.906661 -9.896050 -1.016560 -1.008498 -0.936703 -0.931911 -0.817226 -0.783920 -0.762317 -0.750821 -0.724923 -0.710338 -0.700735 -0.684348 -0.677490 -0.663561 -0.641079 -0.607548 -0.582124 -0.574123 -0.570428 -0.562123 -0.550342 -0.526904 -0.501435 -0.491208 -0.473204 -0.469819 -0.465812 -0.456773 -0.445457 -0.438968 -0.431498 -0.423607 -0.422100 -0.410761 -0.403315 -0.396986 -0.394160 -0.391190 -0.383296 -0.379721 -0.374623 -0.367103 -0.364619 -0.357886 -0.355049 -0.350493 -0.345992 -0.339575 -0.335947 -0.331348 -0.326769 -0.323721 -0.319141 -0.316009 -0.309048 -0.303455 -0.296286 -0.291359 -0.281081 -0.276377 -0.268006 -0.258731 -0.251830 -0.235202 -0.233675 -0.229531 -0.215079 -0.183733 -0.090486 -0.059696 -0.051474 -0.049102 -0.044333 -0.020151 0.007847 0.037979 0.050778 0.052517 0.075588 0.083041 0.086269 0.097028 0.100616 0.101942 0.102982 0.111026 0.115381 0.118415 0.126276 0.127597 0.139423 0.142775 0.144985 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85924 0.95355 0.89841 1.23164 0.98408 1.19297 0.44690 0.16746 0.39622 1.13252 0.85915 0.97451 0.85967 1.03094 1.29553 1.05229 0.32726 0.43506 0.27280 1.13238 0.85936 0.95500 0.89138 1.18807 1.01628 1.23714 0.41235 0.23969 0.48498 1.13255 0.85916 0.97833 0.85276 1.05993 1.27803 1.03586 0.23511 0.44705 0.34852 1.17424 0.81391 0.71560 0.69477 0.87348 0.85151 0.92972 0.03755 0.05185 0.18246 1.17430 0.81364 0.74583 0.50545 0.90686 0.79013 0.91765 -0.02676 0.19734 -0.02988 1.17437 0.81375 0.74635 0.45981 0.88403 0.78287 0.91284 -0.21106 0.21591 -0.09769 1.17433 0.81373 0.74877 0.49487 0.90531 0.78853 0.91392 -0.17367 0.17145 -0.13570 1.17430 0.81364 0.74591 0.51958 0.90830 0.79009 0.91861 -0.02150 0.19694 -0.02447 1.17433 0.81378 0.75388 0.45655 0.91665 0.78259 0.91446 -0.06833 0.18084 -0.40440 1.17428 0.81422 0.72301 0.64596 0.88032 0.83797 0.94289 0.11643 0.06350 0.21406 1.17434 0.81380 0.75490 0.44167 0.91542 0.78253 0.91533 -0.06249 0.18025 -0.41197 1.17434 0.81380 0.75486 0.43748 0.91124 0.78131 0.91790 -0.23384 0.16208 -0.19231 1.17435 0.81393 0.74837 0.58384 0.93762 0.76893 0.91843 0.19979 0.22625 0.05443 1.17435 0.81394 0.74819 0.56559 0.92972 0.77782 0.91271 0.19633 0.23978 0.10428 1.17436 0.81394 0.74780 0.59053 0.90663 0.77032 0.94103 0.13405 0.24603 0.20638 1.17437 0.81394 0.74926 0.57307 0.90988 0.76939 0.93566 0.17894 0.24157 0.17652 1.17437 0.81396 0.74982 0.56733 0.90977 0.77031 0.93631 0.14522 0.23943 0.17936 1.17421 0.81416 0.72544 0.64534 0.89488 0.86602 0.93549 0.13765 0.07385 0.20377 1.17466 0.81377 0.80165 0.28853 0.75742 0.87385 0.79360 0.13625 0.05315 0.08792 1.17437 0.81396 0.74946 0.57866 0.93068 0.77284 0.91175 0.21375 0.24713 0.09571 1.17437 0.81399 0.75073 0.56506 0.90327 0.77263 0.93837 0.10230 0.24257 0.20727 1.17437 0.81399 0.75075 0.56823 0.91265 0.77308 0.92729 0.13181 0.24588 0.16690 1.17440 0.81412 0.75301 0.53662 0.92435 0.76720 0.91865 0.13166 0.23155 -0.00732 1.17472 0.81391 0.81036 0.24682 0.86746 0.81849 0.72427 0.11688 0.09705 0.16095 1.17445 0.81419 0.75103 0.60774 0.91992 0.68485 0.96819 0.11215 0.06833 0.15966 1.17423 0.81440 0.72778 0.67564 0.87166 0.92435 0.92262 0.13395 0.21391 0.20710 0.51656 0.24795 0.51051 0.23673 0.51192 0.25979 0.51244 0.21919 0.51868 0.25865 0.51560 0.24116 0.51566 0.24874 0.51587 0.24177 0.50629 0.24823 0.50361 0.21864 0.51549 0.24605 0.51601 0.24001 0.51583 0.24221 0.51616 0.25593 0.51588 0.25810 0.51034 0.25426 0.50691 0.27446 0.50831 0.24038 0.50870 0.26512 0.47334 0.14967 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 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.262897 -0.239741 -0.416617 -0.227287 -0.325082 0.005436 0.318821 0.298465 -0.021402 0.479651 -0.412622 0.496232 0.473139 -0.425937 -0.462714 -0.531074 -0.522607 -0.485876 -0.470827 0.219182 -0.488306 -0.470551 -0.464945 -0.244223 0.169092 -0.260502 -0.665640 0.235493 0.252763 0.228298 0.268367 0.222668 0.243241 0.235600 0.242368 0.245471 0.277741 0.238458 0.243981 0.241956 0.227913 0.226013 0.235401 0.218631 0.251302 0.226174 0.376990 0.00000 8.81207495e-01 2.55344244e-01 7.09416440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2398 0.6490 1.8032 2.9478 -158.3230 -143.5656 -143.7292 -6.8520 -9.5190 3.9509 -9.7837 4.9737 4.8101 -6.8520 -9.5190 3.9509 144.8652 34.8837 -4.7134 -92.3986 -30.8812 45.9252 21.3124 -17.6824 23.4558 3.6187 -9178.2461 -3320.8897 -1853.2181 487.5958 109.4023 897.8006 -46.2362 283.4934 -17.5325 -1997.0388 -1736.4581 -1071.6298 -19.7812 -33.4308 256.5979 0 -1187.8845185 6.414E-9 1.819E-5 -7.2739731,3.6978042,3.5761689,-5.0943277,-7.0771756,2.937429 C01 [X(C23H20O4)] 0.8812075 0.2553442 0.7094164 @ -0.000009092 -0.000058784 -0.000001626 -0.000009048 0.000006620 -0.000024044 0.000010969 0.000024277 -0.000013068 -0.000032582 0.000014130 -0.000036064 -0.000019570 -0.000106247 0.000025592 -0.000024014 0.000006305 -0.000005003 0.000008328 0.000029598 0.000018306 0.000015585 -0.000022198 -0.000028000 0.000022542 -0.000004693 0.000013989 0.000004910 0.000004829 0.000019383 0.000000799 0.000009647 0.000001460 -0.000004498 -0.000006908 -0.000021506 -0.000015400 0.000004172 0.000017982 -0.000014787 0.000000527 0.000002624 0.000016753 -0.000008385 0.000029394 0.000016484 -0.000005287 -0.000013150 -0.000031561 0.000006997 0.000005375 0.000026692 -0.000005651 -0.000004041 0.000025916 0.000035770 -0.000007248 -0.000000024 0.000065531 0.000019199 -0.000009309 0.000003748 -0.000020158 -0.000010479 -0.000001284 0.000014322 0.000000281 -0.000003517 -0.000010681 0.000008322 -0.000006043 0.000009189 -0.000041360 -0.000026865 -0.000000080 -0.000004423 0.000022558 0.000000682 0.000021392 0.000004741 0.000008995 0.000005458 0.000019083 -0.000009797 -0.000008532 0.000014869 0.000017622 -0.000006390 0.000004064 -0.000031764 -0.000000722 -0.000001213 -0.000002084 -0.000012094 -0.000003592 -0.000006884 0.000000865 0.000007541 -0.000003662 0.000007183 -0.000008676 0.000004013 -0.000006184 0.000007508 -0.000001156 0.000025018 -0.000017851 -0.000006219 0.000018800 -0.000008816 0.000015809 0.000011398 0.000000243 0.000009184 -0.000000920 -0.000006855 0.000006860 0.000004245 -0.000002659 0.000003819 -0.000000109 -0.000006145 0.000006114 0.000001254 -0.000003695 -0.000001816 0.000005117 0.000007745 0.000002726 -0.000007032 0.000002154 -0.000001578 -0.000005683 -0.000004860 0.000000188 -0.000000176 -0.000001452 0.000006834 0.000015676 0.000019021 -0.000010031 340.24369999999976 AuxInfo=1/0/N:27,26,24,23,22,21,18,16,17,14,15,11,19,13,12,10,7,8,5,25,9,6,20,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:47OO1OO1CC3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s6;s6;s5;s9;s9;s7;s8;s10s14;s12s15;s10;s11;s1s2s5;s13s18;s12;s13;s22s23;s3s4s19;s1;s26;s5;s11;s11;s14;s15;s16;s17;s18;s19;s19;s21;s22;s23;s24;s26;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000186364 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C23H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.24369999999976 0 1 AuxInfo=1/0/N:27,26,24,23,22,21,18,16,17,14,15,11,19,13,12,10,7,8,5,25,9,6,20,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:47OO1OO1CC3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s6;s6;s5;s9;s9;s7;s8;s10s14;s12s15;s10;s11;s1s2s5;s13s18;s12;s13;s22s23;s3s4s19;s1;s26;s5;s11;s11;s14;s15;s16;s17;s18;s19;s19;s21;s22;s23;s24;s26;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21523.inp" -scrdir="/scratch/" chk=000186364-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 000186364 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000288 0.000049 0.091416 0.025179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.452469e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2310.9031578014 310 728 310 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 0 340.24369999999976 AuxInfo=1/0/N:27,26,24,23,22,21,18,16,17,14,15,11,19,13,12,10,7,8,5,25,9,6,20,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:47OO1OO1CC3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s6;s6;s5;s9;s9;s7;s8;s10s14;s12s15;s10;s11;s1s2s5;s13s18;s12;s13;s22s23;s3s4s19;s1;s26;s5;s11;s11;s14;s15;s16;s17;s18;s19;s19;s21;s22;s23;s24;s26;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333910 0.000000 7.188178 6.701400 0.000000 6.412718 5.356104 2.321326 0.000000 2.405563 2.484208 4.963942 4.440560 0.000000 5.259985 5.533161 6.477920 6.959022 3.921391 0.000000 3.289416 3.216405 5.326255 5.132667 1.538399 2.486128 0.000000 4.045485 4.536783 5.698388 6.038187 2.607816 1.450115 1.433688 0.000000 6.300490 6.872731 7.235371 8.053614 5.116504 1.439950 3.808248 2.509436 0.000000 5.767354 5.506220 6.882082 7.088862 4.410523 1.442738 2.874247 2.508392 2.486754 0.000000 3.623474 2.967473 3.774307 2.898230 1.557046 4.850729 2.572622 3.668806 6.060319 5.166987 0.000000 6.372268 7.353089 7.308693 8.342131 5.344573 2.499320 4.336936 2.903602 1.441859 3.810096 6.329364 0.000000 7.565306 7.967941 8.250166 9.112017 6.402680 2.502484 4.988514 3.830894 1.444552 2.874484 7.281512 2.491608 0.000000 4.048908 3.190931 5.814051 5.325300 2.535135 2.834976 1.418491 2.462203 4.274832 2.454708 3.139037 5.164064 5.148198 0.000000 4.183282 5.267141 5.814033 6.450382 3.063109 2.480382 2.539802 1.451073 2.852060 3.810998 4.132678 2.466830 4.296525 3.816280 0.000000 5.233242 4.465780 6.567440 6.329433 3.847878 2.465186 2.465465 2.859633 3.777243 1.419506 4.437409 4.964432 4.293944 1.405078 4.309422 0.000000 5.391159 6.611212 6.616952 7.575853 4.445609 2.853353 3.800683 2.477278 2.478197 4.296055 5.455326 1.444561 3.800445 4.938864 1.382728 5.140919 0.000000 7.129552 6.834630 7.944445 8.279869 5.857088 2.494691 4.320855 3.824826 2.856052 1.446690 6.562638 4.297724 2.461051 3.786885 4.974420 2.503022 5.156482 0.000000 4.842606 4.463286 2.405803 2.481315 2.560426 4.750274 3.071541 3.701851 5.757915 5.209029 1.538900 5.919993 6.945939 3.743628 3.978196 4.764637 5.099128 6.501153 0.000000 1.394482 1.253189 6.259444 5.291283 1.531913 4.837126 2.505441 3.657917 6.075361 5.119089 2.523846 6.372404 7.290956 3.021124 4.163566 4.345401 5.506388 6.521447 3.899806 0.000000 7.898510 7.917387 8.549344 9.183653 6.684915 2.871963 5.165532 4.322018 2.490175 2.464859 7.466550 3.807096 1.446658 4.919559 5.163485 3.764553 4.968248 1.382262 7.241532 7.450841 0.000000 7.660628 8.753499 8.357278 9.590507 6.737779 3.792239 5.757729 4.324550 2.474145 4.960814 7.697997 1.421004 2.851802 6.546472 3.770370 6.226764 2.507529 5.136159 7.188061 7.753691 4.298341 0.000000 8.661153 9.266813 9.177610 10.255484 7.589649 3.792936 6.254060 4.982750 2.473331 4.295968 8.484427 2.847172 1.421578 6.533608 5.134570 5.715362 4.291448 3.764746 8.039254 8.511424 2.505962 2.448023 0.000000 8.702162 9.610594 9.225097 10.468520 7.731586 4.291158 6.572999 5.179366 2.851210 5.153046 8.663986 2.459686 2.462766 7.125990 4.926504 6.536966 3.793784 4.923816 8.143571 8.711024 3.795481 1.410712 1.410871 0.000000 6.091232 5.389987 1.405425 1.250232 3.918601 6.069190 4.470948 5.151688 7.049374 6.369013 2.539809 7.243233 8.136644 4.879394 5.442960 5.822033 6.479214 7.559922 1.515020 5.063108 8.336929 8.445518 9.209792 9.345904 0.000000 1.499142 2.774162 8.546791 7.534856 3.803970 6.436749 4.578862 5.362057 7.466329 6.791416 4.878868 7.589311 8.640349 5.067607 5.556761 6.163596 6.681202 8.068086 6.221642 2.462358 8.879437 8.828290 9.730996 9.813674 7.373176 0.000000 2.492772 3.349610 8.810175 7.588426 4.552612 7.720741 5.643704 6.529217 8.775368 8.095460 5.270377 8.814900 10.009782 6.154172 6.612143 7.372065 7.774717 9.423981 6.652666 3.240892 10.271916 10.056006 11.100364 11.120383 7.597631 1.530913 0.000000 2.377078 3.288873 5.074626 4.876837 1.100958 4.139433 2.177093 2.697056 5.108144 4.935256 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2.721899 6.221733 1.096212 7.060830 6.981200 2.156997 6.208527 4.659662 5.905603 8.004696 8.526332 9.863555 7.074843 6.733880 8.115725 4.815526 6.880767 2.488769 7.296985 0.000000 4.880921 5.008561 2.572004 3.207926 2.817869 4.888374 3.430325 3.734865 5.696416 5.621792 2.203879 5.585176 6.973670 4.406836 3.590149 5.400520 4.594913 6.911860 1.107208 4.217284 7.482498 6.770319 7.934854 7.846979 2.134873 6.320926 6.720863 2.608840 3.112815 2.562686 4.700438 3.137350 6.270204 4.946961 7.599858 0.000000 5.212330 4.785957 2.673592 3.137650 2.814735 3.949322 2.721657 3.151723 4.936386 4.332366 2.192882 5.253888 6.022918 3.248571 3.649918 4.017872 4.663432 5.541402 1.107557 4.238010 6.256546 6.511516 7.135283 7.344459 2.132397 6.614076 7.253375 3.168616 2.553285 3.103238 3.607213 3.685116 4.781336 5.340935 6.105765 1.763880 0.000000 8.946142 8.910276 9.452976 10.124193 7.763570 3.968162 6.237119 5.418252 3.476128 3.463016 8.512803 4.680383 2.192736 5.899739 6.228652 4.657904 5.938233 2.157723 8.260481 8.496972 1.096296 4.925517 2.729418 4.134963 9.294550 9.876306 11.289946 8.099366 8.470275 9.586606 6.817645 7.307420 4.817012 6.857721 2.497667 8.520215 7.247196 0.000000 7.974686 9.275182 8.653677 9.989058 7.172332 4.673229 6.377746 4.958968 3.464795 5.935528 8.124890 2.177524 3.947996 7.313584 4.114131 7.136588 2.736801 6.206816 7.572238 8.194483 5.394530 1.096195 3.441322 2.178721 8.812207 9.140814 10.287824 6.635143 8.823170 8.828770 8.368156 4.794647 8.090121 2.502086 7.286528 7.008372 7.007520 6.005186 0.000000 9.623302 10.122997 10.021772 11.100899 8.551479 4.675156 7.160634 5.956338 3.464423 4.931023 9.414130 3.943469 2.176797 7.294271 6.204980 6.332695 5.387732 4.106297 8.964623 9.436675 2.730125 3.440861 1.096299 2.178113 10.080992 10.645257 12.045408 8.570299 9.646413 10.414853 8.344387 7.274745 6.808012 6.002211 4.818550 8.918090 8.014407 2.493966 4.346101 0.000000 9.690047 10.678296 10.100012 11.449844 8.775584 5.386501 7.652115 6.247929 3.946553 6.220985 9.701462 3.449634 3.451801 8.221320 5.898756 7.615006 4.678522 5.894389 9.131485 9.756014 4.677332 2.174242 2.174052 1.095343 10.302246 10.780466 12.079549 8.477267 10.197490 10.562915 9.316914 6.807218 8.350210 4.836745 6.825888 8.780149 8.344260 4.831452 2.506797 2.505202 0.000000 2.056577 3.761438 9.233582 8.415865 4.423976 6.556975 5.027891 5.554542 7.424247 7.024503 5.667541 7.435400 8.573273 5.619546 5.588080 6.585002 6.548837 8.230635 6.893598 3.277480 8.910185 8.571843 9.558605 9.557662 8.141917 1.101565 2.198611 4.306948 6.035842 5.608758 5.595939 5.133844 7.235094 6.871644 8.753846 6.872640 7.219464 9.883026 8.821446 10.469088 10.468766 0.000000 2.123770 2.452404 8.823327 7.669833 4.039922 6.408173 4.588305 5.494844 7.528249 6.529331 5.062553 7.851307 8.589258 4.763198 5.953369 5.765103 7.102359 7.735419 6.475801 2.576415 8.650949 9.122971 9.754133 9.990599 7.589557 1.104097 2.189797 4.373468 5.107915 5.070563 4.444603 5.628152 6.212112 7.644291 8.066680 6.744247 6.765398 9.600913 9.550680 10.601553 10.986834 1.810475 0.000000 3.447007 4.157222 9.892050 8.592130 5.595447 8.587360 6.595582 7.465931 9.624741 8.899491 6.326138 9.686388 10.809419 7.005883 7.573454 8.156787 8.690248 10.174164 7.735957 4.213969 11.029514 10.896281 11.888620 11.927131 8.658694 2.169277 1.105892 5.618115 6.535533 5.886039 6.610178 6.941380 8.648673 8.978995 10.564649 7.825197 8.316762 12.015806 11.127173 12.805625 12.870445 2.540906 2.552519 0.000000 2.799193 2.884203 8.303493 6.863048 4.377859 7.835752 5.567249 6.630346 8.997695 8.100173 4.797412 9.131992 10.227153 5.947828 6.845112 7.231753 8.102838 9.454015 6.243518 3.064212 10.399823 10.437275 11.391354 11.484542 7.024809 2.181452 1.102794 4.546902 4.951974 4.260132 5.434008 6.180565 7.723246 8.469398 9.825169 6.438964 6.907420 11.421917 10.722319 12.327609 12.481635 3.110902 2.514136 1.788405 0.000000 2.728271 4.031065 8.686135 7.633942 4.698992 7.944068 5.910663 6.660232 8.899781 8.492582 5.385719 8.764650 10.206128 6.633505 6.508450 7.886781 7.605386 9.855304 6.628575 3.644145 10.610016 9.949419 11.218427 11.103100 7.566129 2.184462 1.103728 4.445172 5.862068 4.834025 6.388188 5.707026 8.555569 7.761670 10.389848 6.524902 7.311513 11.655577 10.067883 12.209710 12.022487 2.551806 3.107559 1.789522 1.796572 0.000000 7.994541 7.353252 0.995915 2.391693 5.809559 7.398161 6.215237 6.656319 8.166200 7.713453 4.500548 8.271285 9.128299 6.594081 6.808562 7.329555 7.605379 8.729239 3.272423 7.019697 9.363741 9.294465 10.051410 10.126051 1.969849 9.302191 9.468443 5.967670 4.703388 4.653979 6.607700 6.569996 7.853631 7.969718 9.160785 3.504898 3.569857 10.230193 9.587748 10.859830 10.983393 10.040639 9.553811 10.532101 8.883530 9.351182 0.000000 C23H20O4 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 0 340.24369999999976 AuxInfo=1/0/N:27,26,24,23,22,21,18,16,17,14,15,11,19,13,12,10,7,8,5,25,9,6,20,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.1,26.1/rA:47OO1OO1CC3C3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s6;s6;s5;s9;s9;s7;s8;s10s14;s12s15;s10;s11;s1s2s5;s13s18;s12;s13;s22s23;s3s4s19;s1;s26;s5;s11;s11;s14;s15;s16;s17;s18;s19;s19;s21;s22;s23;s24;s26;s26;s27;s27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2384886 0.1158715 0.0989768 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= 20503 NPrTT= 105738 LenC2= 17082 LenP2D= 52716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.66D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 296 296 296 296 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1187.42086716597 -1187.56257195867 -0.141704792697 -1187.61416588532 -0.051593926653 -1187.06878604665 0.545379838671 -1187.84325254180 -0.774466495149 -1187.88171570736 -0.038463165555 -1187.88427468476 -0.002558977400 -1187.88452141175 -0.000246726994 -1187.88455639705 -0.000034985296 -1187.88456355704 -0.000007159997 -1187.88449815712 0.000065399919 -1187.88451753626 -0.000019379136 -1187.88451138384 0.000006152418 -1187.88451836846 -0.000006984620 -1187.88451861196 -0.000000243499 -1187.88451861383 -0.000000001865 -1187.88451861404 -0.000000000210 -1187.88451861408 -0.000000000045 -1187.88451861411 -0.000000000034 -1187.88451861 19 1.182056842681e+03 -7.390738872367e+03 2.709894353270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 402653184 MDV= 402455059 LenX= 402455059 LenY= 402358518 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652400 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= 710000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 1.49D+03 3.11D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 4.31D+02 3.06D+00. 141 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 2.55D+00 1.31D-01. 141 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.38D-03 2.16D-03. 103 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 3.14D-07 3.38D-05. 16 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 5.15D-11 6.78D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.19D-14 7.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 685 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.005 6.889 175.156 -32.383 6.314 271.288 876.034 6.703 248.345 -155.360 20.354 661.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11189.500S Mon Oct 9 16:52:11 2017 -18.81021 -18.80785 -18.76839 -18.76298 -10.03952 -10.03029 -9.95793 -9.93050 -9.92641 -9.92596 -9.92256 -9.92158 -9.92126 -9.92101 -9.92080 -9.91974 -9.91282 -9.91242 -9.91181 -9.91158 -9.91113 -9.91063 -9.91059 -9.90955 -9.90856 -9.90667 -9.89605 -1.01656 -1.00850 -0.93670 -0.93191 -0.81723 -0.78392 -0.76232 -0.75082 -0.72492 -0.71034 -0.70074 -0.68435 -0.67749 -0.66356 -0.64108 -0.60754 -0.58212 -0.57413 -0.57043 -0.56212 -0.55034 -0.52690 -0.50143 -0.49121 -0.47320 -0.46982 -0.46581 -0.45677 -0.44546 -0.43897 -0.43150 -0.42360 -0.42210 -0.41076 -0.40331 -0.39699 -0.39416 -0.39119 -0.38330 -0.37972 -0.37462 -0.36710 -0.36462 -0.35789 -0.35505 -0.35049 -0.34599 -0.33957 -0.33595 -0.33135 -0.32677 -0.32372 -0.31914 -0.31601 -0.30905 -0.30345 -0.29628 -0.29136 -0.28108 -0.27638 -0.26801 -0.25873 -0.25183 -0.23520 -0.23367 -0.22953 -0.21508 -0.18374 -0.09049 -0.05970 -0.05147 -0.04910 -0.04434 -0.02016 0.00785 0.03798 0.05079 0.05251 0.07559 0.08304 0.08627 0.09703 0.10063 0.10194 0.10299 0.11103 0.11538 0.11842 0.12627 0.12759 0.13943 0.14276 0.14499 0.14875 0.15468 0.15924 0.16233 0.16532 0.16871 0.17219 0.17387 0.18081 0.18735 0.19406 0.19722 0.19952 0.20253 0.21066 0.21138 0.21642 0.22214 0.22802 0.23986 0.24239 0.24844 0.25098 0.25335 0.25945 0.26074 0.26759 0.27206 0.27527 0.28030 0.28249 0.28701 0.29408 0.29699 0.30317 0.30778 0.30970 0.31642 0.32061 0.32510 0.32560 0.33122 0.33938 0.34379 0.34561 0.34991 0.35630 0.35991 0.36158 0.36445 0.37001 0.37512 0.37764 0.38168 0.38575 0.39002 0.39843 0.40204 0.40624 0.40857 0.41346 0.41593 0.42174 0.42796 0.43144 0.43985 0.44385 0.44942 0.45757 0.45980 0.46944 0.47755 0.48985 0.49536 0.50161 0.50708 0.52101 0.53352 0.53477 0.53863 0.54488 0.55470 0.56821 0.57270 0.57306 0.57936 0.61142 0.61445 0.62377 0.62759 0.63181 0.63800 0.65503 0.65880 0.66268 0.66545 0.68666 0.69527 0.69722 0.70982 0.71976 0.73968 0.75030 0.76509 0.79049 0.79752 0.80475 0.81345 0.82383 0.83308 0.84852 0.85844 0.87949 0.88480 0.89041 0.89515 0.89972 0.92273 0.92556 0.93729 0.95038 0.96562 0.96600 0.98621 0.99203 0.99337 0.99707 1.00392 1.01020 1.01960 1.02398 1.04266 1.05041 1.07510 1.08398 1.08804 1.11061 1.11769 1.13020 1.14042 1.14613 1.17319 1.17558 1.20654 1.21304 1.22184 1.23961 1.24348 1.26655 1.28330 1.28785 1.30041 1.33388 1.39960 1.43751 1.44197 1.47603 1.48928 1.52221 1.57254 1.68642 1.71132 1.76352 22.25664 22.38698 22.46758 22.48770 22.49281 22.51663 22.52775 22.57664 22.60069 22.60731 22.61105 22.62632 22.64850 22.66866 22.69090 22.69516 22.70438 22.75414 22.76224 22.77522 22.78232 22.79398 22.82638 41.45335 41.51006 41.52519 41.56450 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 O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.262918 -0.239700 -0.416617 -0.227265 -0.325098 0.005321 0.318642 0.298478 -0.021398 0.479549 -0.412413 0.496133 0.473307 -0.425699 -0.462602 -0.531080 -0.522662 -0.485863 -0.470873 0.219115 -0.488342 -0.470587 -0.464994 -0.244176 0.169045 -0.260448 -0.665604 0.235479 0.252730 0.228248 0.268326 0.222669 0.243257 0.235636 0.242393 0.245468 0.277759 0.238466 0.243995 0.241969 0.227894 0.226010 0.235377 0.218624 0.251294 0.226160 0.376994 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C C C C C C C C C C C C C -0.262918 -0.239700 -0.039623 -0.227265 -0.089619 0.005321 0.318642 0.298478 -0.021398 0.479549 0.068565 0.496133 0.473307 -0.157373 -0.239933 -0.287823 -0.287026 -0.243470 0.052354 0.219115 -0.249875 -0.226592 -0.223026 -0.016281 0.169045 0.200939 0.030475 0.00000 7.21492599e-01 -4.49947242e-01 -7.88954310e-01 4.02004735e+02 6.88884042e+00 1.75155681e+02 -3.23829152e+01 6.31434406e+00 2.71288319e+02 -5.4254 -3.4656 -0.0008 -0.0006 -0.0005 2.5667 12.3850 16.3479 19.3296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0196 16.3291 19.3258 27.1372 40.9713 60.7291 68.8716 87.5607 93.3404 109.6022 137.1340 150.8802 177.4154 194.3999 202.5652 214.6915 240.8419 253.4791 267.5104 309.2313 320.4396 367.8881 389.8321 409.1076 418.0078 438.5612 452.6556 470.7761 499.0677 505.2799 506.5664 509.1605 515.8134 546.7836 553.3298 577.6445 599.9588 629.4328 638.5730 662.4421 687.0038 689.7959 698.8997 728.6996 749.2137 754.0723 768.7764 785.4244 805.3471 809.4457 817.0959 820.2708 843.1813 846.6947 861.4283 867.6154 879.5520 915.7051 934.2248 969.0879 971.9207 977.6421 986.1192 991.8136 994.4814 1012.0958 1025.9770 1044.1774 1076.9110 1085.4883 1095.0355 1095.9852 1112.1493 1118.5303 1153.9236 1156.5314 1160.2173 1178.9101 1188.6929 1194.2757 1229.3607 1233.3384 1244.5487 1249.9529 1259.2242 1268.0767 1277.6629 1287.1211 1307.3995 1324.9730 1332.6528 1355.8369 1373.1127 1382.6032 1390.9189 1391.3831 1407.8523 1425.5351 1431.4352 1436.7462 1438.1024 1456.7537 1463.2119 1465.8284 1471.7566 1484.7613 1494.5199 1513.8747 1549.3608 1594.0312 1603.9179 1611.5205 1632.5456 1636.7884 1668.1657 2992.6024 2993.1305 3013.1238 3030.7153 3040.2462 3066.3528 3087.2466 3088.0140 3094.1772 3120.2619 3121.0211 3123.2752 3126.7131 3127.1402 3132.6698 3145.8296 3150.1259 3157.0674 3161.1818 3512.5315 5.8102 11.6301 4.4795 6.1103 3.4286 3.8541 5.3571 2.5193 4.3173 3.9379 5.5115 5.1208 3.8322 1.6740 2.9924 3.8283 6.2410 2.2382 4.5459 4.4128 3.6033 4.9129 4.7683 6.0141 4.5322 3.4934 4.7097 5.4336 3.8809 1.9350 3.6322 5.1655 3.7828 3.7624 4.0458 5.8508 4.4170 3.6226 1.3901 4.5762 5.3536 5.0030 3.4277 2.5976 3.0918 3.6287 1.2971 2.2012 1.7807 3.1527 1.5500 2.0062 2.6211 3.8772 2.9701 4.4247 1.6842 1.4661 3.5662 3.6915 1.3666 1.4762 1.3993 1.5281 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