Gaussian 09 GINC-KIMIK2029 CBGUSER 000134423 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.27359999999976 0 1 AuxInfo=1/0/N:25,26,24,19,21,20,22,17,18,23,11,13,12,14,9,10,15,27,16,6,7,5,8,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:48ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s4;s3;s5;s5;s6;s7;s6;s7;s8;s2s8;s9;s10;s11;s12;s13;s14;s15;s17s18;s19s21;s20s22;s2s23;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30147.inp" -scrdir="/scratch/" chk=000134423.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134423 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 12 12 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 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 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 0 0 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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 3 29 16 27 4 5 8 6 7 28 9 10 11 13 12 14 15 16 17 30 18 31 19 32 20 33 21 34 22 35 23 36 37 24 38 24 39 25 40 26 41 25 42 26 43 27 44 45 46 47 48 1.4407 0.97 1.3519 1.352 1.6215 1.5487 1.5443 1.4916 1.5526 1.0984 1.3673 1.367 1.3949 1.3948 1.3654 1.3654 1.3621 1.3571 1.395 1.0814 1.3949 1.0844 1.3949 1.087 1.3949 1.0837 1.3948 1.0773 1.3948 1.0835 1.3905 1.083 1.0814 1.3947 1.0861 1.3949 1.0861 1.3947 1.0861 1.3948 1.0861 1.3949 1.0862 1.395 1.0861 1.3856 1.084 1.0861 1.0861 1.0861 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 16 1 1 1 4 4 5 3 3 3 6 6 7 3 3 9 4 4 11 4 4 12 3 3 15 5 5 17 5 5 18 6 6 19 7 7 20 6 6 21 7 7 22 8 8 23 2 2 8 9 9 24 10 10 24 11 11 25 12 12 26 13 13 25 14 14 26 15 15 27 17 17 18 19 19 21 20 20 22 2 2 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 27 4 5 8 5 8 8 6 7 28 7 28 28 9 10 10 11 13 13 12 14 14 15 16 16 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 22 35 35 23 36 36 8 37 37 24 38 38 24 39 39 25 40 40 26 41 41 25 42 42 26 43 43 27 44 44 18 45 45 21 46 46 22 47 47 23 48 48 109.7379 116.3695 105.4633 109.0729 107.2515 114.585 112.2706 107.9134 118.6406 111.9005 105.3306 112.3351 103.9669 102.7356 117.921 117.9303 124.1487 119.9976 120.0027 119.9997 117.7837 117.7811 124.4352 118.9619 119.0287 122.0093 117.9244 124.8796 117.1929 117.9296 123.3747 118.6897 120.0002 120.9003 119.0994 117.7825 123.164 119.0214 119.9979 125.4005 114.5994 117.7856 123.7683 118.4441 117.6872 124.9711 117.3403 121.9884 113.5516 124.4427 119.997 120.0373 119.9656 119.9938 120.018 119.9879 119.9943 120.0052 120.0005 119.9986 120.005 119.995 120.0014 120.093 119.9056 119.9957 120.0195 119.9848 117.91 121.0494 121.0406 120.0066 119.9938 119.9995 120.0065 120.0017 119.9918 120.0025 120.0008 119.9967 124.0356 115.1774 120.787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 27 27 16 16 1 1 1 5 5 5 8 8 8 1 1 4 4 8 8 1 1 4 4 5 5 3 3 7 7 28 28 3 3 6 6 28 28 3 3 10 10 3 3 9 9 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 3 3 16 16 3 3 15 15 5 5 30 30 5 5 31 31 6 6 32 32 7 7 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 38 38 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 3 3 3 16 16 27 27 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 4 5 8 8 37 23 48 6 7 28 6 7 28 6 7 28 9 10 9 10 9 10 15 16 15 16 15 16 11 13 11 13 11 13 12 14 12 14 12 14 17 30 17 30 18 31 18 31 19 32 19 32 21 34 21 34 20 33 20 33 22 35 22 35 23 36 23 36 2 37 2 37 24 38 24 38 24 39 24 39 25 40 25 40 26 41 26 41 25 42 25 42 26 43 26 43 27 44 27 44 18 45 18 45 17 45 17 45 21 46 21 46 22 47 22 47 19 46 19 46 20 47 20 47 2 48 2 48 50.8119 174.343 -69.0324 -0.0058 -178.5568 0.0014 -179.9907 59.9636 -73.3691 175.7411 -59.9974 166.6699 55.7801 176.4381 43.1054 -67.7844 -153.7867 26.2218 -35.8548 144.1536 90.011 -89.9806 2.6114 -177.4577 -112.7839 67.147 119.997 -60.0721 149.9802 -30.0019 -76.8749 103.143 33.4764 -146.5057 -90.0142 90.0062 133.6285 -46.3512 22.5053 -157.4744 -179.9744 -0.6372 0.0166 179.3538 179.9818 0.8827 -0.0092 -179.1082 -179.9813 0.0646 0.0007 -179.9534 179.9899 -0.5849 0.0078 179.4331 -179.9736 -2.0581 0.0045 177.92 179.9853 -0.5397 0.0071 179.4822 179.9277 -0.5115 -0.001 179.5597 -179.9229 -1.5337 0.0057 178.395 -0.0209 179.8476 -179.4096 0.4589 0.0061 -179.7883 179.1484 -0.6459 -0.0055 -179.9861 179.9494 -0.0312 -0.007 179.5718 -178.0115 1.5673 -0.0115 179.8763 -179.4963 0.3915 -0.0163 179.8917 -179.52 0.388 -0.0031 179.9209 -179.5979 0.3261 0.0187 179.9252 -179.8499 0.0566 -0.0111 -179.9176 179.7833 -0.1232 0.0018 -179.9712 179.9824 0.0094 -0.0022 179.9348 -179.581 0.3559 0.0067 179.9798 -179.8813 0.0917 0.0141 -179.9229 -179.894 0.1691 0.003 179.9947 -179.9211 0.0707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 288 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= 20910 NPrTT= 107583 LenC2= 18644 LenP2D= 58793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.61D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00484 0.00613 0.00683 0.00981 0.01386 0.01613 0.01624 0.01777 0.01828 0.02092 0.02154 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02162 0.02182 0.02218 0.02242 0.02248 0.02265 0.02289 0.02316 0.02354 0.02361 0.02368 0.02411 0.02430 0.02479 0.02567 0.02579 0.02705 0.04894 0.05720 0.06422 0.06838 0.08054 0.09518 0.14454 0.15469 0.15862 0.15978 0.15993 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16010 0.16015 0.16038 0.16075 0.16149 0.18618 0.19611 0.20411 0.20845 0.21733 0.21986 0.21992 0.22007 0.22015 0.22025 0.22040 0.22172 0.22313 0.23200 0.23473 0.23782 0.23874 0.24654 0.26688 0.27654 0.28339 0.29166 0.30838 0.32818 0.34091 0.35070 0.35194 0.35253 0.35264 0.35265 0.35266 0.35267 0.35270 0.35272 0.35278 0.35309 0.35414 0.35522 0.35591 0.35610 0.35661 0.35861 0.35921 0.35994 0.37118 0.39829 0.42187 0.42539 0.42574 0.42968 0.43324 0.43708 0.44481 0.45721 0.46175 0.46360 0.46464 0.46481 0.46523 0.46540 0.46647 0.47123 0.49898 0.50072 0.50495 0.50901 0.51452 0.52387 0.53498 0.53868 0.55078 RFO step: Lambda=-9.12615547D-08. 1 2 0.00110348 0.00000047 0.00000027 0.00000001 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 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 2.78751 1.88173 2.57790 2.58322 3.00816 2.91260 2.93516 2.89912 2.91306 2.09041 2.67692 2.67707 2.68117 2.68030 2.68258 2.68671 2.67260 2.68409 2.66751 2.07003 2.66861 2.06618 2.66783 2.07476 2.66798 2.07104 2.66999 2.06779 2.67266 2.07097 2.66939 2.06707 2.07228 2.67097 2.07059 2.67147 2.07120 2.67249 2.07109 2.67266 2.07062 2.67106 2.07133 2.67042 2.07095 2.66769 2.06894 2.07074 2.07087 2.07042 2.07099 1.87785 2.04889 1.90961 1.85680 1.90519 1.98537 1.91934 1.88535 2.00931 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-0.00049 -0.00005 -0.00017 -0.00002 -0.00003 -0.00009 -0.00011 0.00008 0.00009 0.00012 0.00012 -0.00004 -0.00006 0.00003 0.00001 0.00004 -0.00008 0.00009 -0.00003 0.00002 -0.00004 0.00018 0.00012 -0.00013 -0.00021 -0.00004 -0.00012 0.00011 0.00018 0.00008 0.00014 -0.00004 0.00006 -0.00002 0.00008 0.00001 -0.00010 0.00000 -0.00010 0.00002 0.00002 0.00003 0.00004 0.00008 -0.00001 0.00021 0.00012 -0.00001 -0.00001 0.00006 0.00005 -0.00004 0.00005 0.00004 0.00013 -0.00013 -0.00014 -0.00019 -0.00020 2.78749 1.88171 2.57792 2.58318 3.00845 2.91246 2.93502 2.89910 2.91313 2.09036 2.67693 2.67705 2.68119 2.68025 2.68264 2.68677 2.67261 2.68410 2.66749 2.07001 2.66862 2.06620 2.66784 2.07474 2.66800 2.07101 2.67001 2.06777 2.67262 2.07094 2.66938 2.06708 2.07226 2.67098 2.07058 2.67146 2.07119 2.67249 2.07108 2.67263 2.07061 2.67103 2.07133 2.67043 2.07094 2.66771 2.06893 2.07073 2.07087 2.07041 2.07098 1.87781 2.04893 1.90968 1.85655 1.90508 1.98544 1.91960 1.88528 2.00924 1.91897 1.85191 1.94749 1.86852 1.85825 2.12372 2.08262 2.07505 2.05829 2.15671 2.06751 2.09984 2.11714 2.06605 2.11225 2.12710 2.04337 2.10495 2.10619 2.07181 2.10362 2.07608 2.10340 2.11429 2.08362 2.08525 2.11058 2.08747 2.08514 2.10355 2.08178 2.09770 2.10727 2.08656 2.08778 2.08738 2.08398 2.11174 2.16858 2.00127 2.11323 2.09939 2.08741 2.09636 2.10009 2.08825 2.09485 2.09378 2.09262 2.09679 2.09864 2.08903 2.09552 2.10408 2.08559 2.09351 2.09950 2.08785 2.09577 2.07482 2.11101 2.09735 2.08326 2.09915 2.10077 2.08314 2.09931 2.10073 2.08423 2.09923 2.09965 2.14275 2.02342 2.11698 0.79462 2.94631 -1.30677 -0.01694 3.10905 -0.01116 3.13886 1.27789 -0.93940 -2.94224 -0.79551 -3.01280 1.26754 -2.91280 1.15310 -0.84975 -2.73412 0.47247 -0.63060 2.57600 1.50572 -1.57088 -0.09145 3.08372 -2.18675 0.98843 1.92025 -1.18776 2.61846 -0.56324 -1.46199 1.63950 0.56473 -2.61696 -1.59121 1.53106 2.44059 -0.72034 0.40760 -2.75332 -3.07642 0.08879 0.00044 -3.11753 3.08077 -0.07460 0.00236 3.13017 3.10475 -0.02969 0.00116 -3.13327 -3.10580 0.05432 -0.00451 -3.12758 3.11398 -0.03006 -0.00885 3.13030 -3.10903 0.09305 0.01360 -3.06751 -3.13437 -0.00644 -0.02481 3.10313 -3.13906 0.01909 0.03485 -3.09019 -0.00018 -3.13417 3.11826 -0.01573 -0.00545 3.13740 -3.13304 0.00980 0.00084 3.13954 3.13527 -0.00922 -0.00379 3.13556 3.14024 -0.00359 0.00591 -3.13177 3.12881 -0.00887 -0.00577 -3.13429 3.07530 -0.05322 -0.00027 3.14158 -3.12798 0.01387 -0.00286 -3.14071 3.13109 -0.00676 0.00565 -3.13969 -3.13719 0.00065 0.00047 3.13762 -3.13822 -0.00108 0.01180 3.13975 -3.12754 0.00041 -0.00383 -3.14097 3.13384 -0.00330 -0.00706 -3.13500 3.12140 -0.00655 0.01952 -3.13093 -3.12233 0.01040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.004325 0.001103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.437454e-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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 3 29 16 27 4 5 8 6 7 28 9 10 11 13 12 14 15 16 17 30 18 31 19 32 20 33 21 34 22 35 23 36 37 24 38 24 39 25 40 26 41 25 42 26 43 27 44 45 46 47 48 1.4751 0.9958 1.3642 1.367 1.5918 1.5413 1.5532 1.5341 1.5415 1.1062 1.4166 1.4166 1.4188 1.4184 1.4196 1.4217 1.4143 1.4204 1.4116 1.0954 1.4122 1.0934 1.4118 1.0979 1.4118 1.0959 1.4129 1.0942 1.4143 1.0959 1.4126 1.0938 1.0966 1.4134 1.0957 1.4137 1.096 1.4142 1.096 1.4143 1.0957 1.4135 1.0961 1.4131 1.0959 1.4117 1.0948 1.0958 1.0959 1.0956 1.0959 -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 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 3 16 1 1 1 4 4 5 3 3 3 6 6 7 3 3 9 4 4 11 4 4 12 3 3 15 5 5 17 5 5 18 6 6 19 7 7 20 6 6 21 7 7 22 8 8 23 2 2 8 9 9 24 10 10 24 11 11 25 12 12 26 13 13 25 14 14 26 15 15 27 17 17 18 19 19 21 20 20 22 2 2 23 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 27 4 5 8 5 8 8 6 7 28 7 28 28 9 10 10 11 13 13 12 14 14 15 16 16 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 22 35 35 23 36 36 8 37 37 24 38 38 24 39 39 25 40 40 26 41 41 25 42 42 26 43 43 27 44 44 18 45 45 21 46 46 22 47 47 23 48 48 107.5928 117.3926 109.4123 106.387 109.1594 113.7533 109.9701 108.0226 115.125 109.9422 106.0998 111.5865 107.0625 106.4703 121.688 119.3191 118.8896 117.9293 123.5744 118.4579 120.3131 121.2977 118.3798 121.0357 121.8598 117.0785 120.6056 120.6799 118.701 120.5307 118.9483 120.5163 121.1424 119.3825 119.4738 120.9243 119.6033 119.4722 120.5251 119.2758 120.1904 120.7381 119.553 119.6184 119.5964 119.4006 120.9983 124.2508 114.6693 121.0737 120.2859 119.5997 120.1129 120.3248 119.6514 120.0237 119.9641 119.8981 120.1377 120.2436 119.6924 120.064 120.5554 119.4947 119.9494 120.2887 119.6272 120.0798 118.8782 120.952 120.1698 119.3625 120.2739 120.3632 119.3543 120.2802 120.365 119.4195 120.2753 120.3006 122.7726 115.9316 121.294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 27 27 16 16 1 1 1 5 5 5 8 8 8 1 1 4 4 8 8 1 1 4 4 5 5 3 3 7 7 28 28 3 3 6 6 28 28 3 3 10 10 3 3 9 9 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 3 3 16 16 3 3 15 15 5 5 30 30 5 5 31 31 6 6 32 32 7 7 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 38 38 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 3 3 3 16 16 27 27 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 4 5 8 8 37 23 48 6 7 28 6 7 28 6 7 28 9 10 9 10 9 10 15 16 15 16 15 16 11 13 11 13 11 13 12 14 12 14 12 14 17 30 17 30 18 31 18 31 19 32 19 32 21 34 21 34 20 33 20 33 22 35 22 35 23 36 23 36 2 37 2 37 24 38 24 38 24 39 24 39 25 40 25 40 26 41 26 41 25 42 25 42 26 43 26 43 27 44 27 44 18 45 18 45 17 45 17 45 21 46 21 46 22 47 22 47 19 46 19 46 20 47 20 47 2 48 2 45.4597 168.7438 -74.9239 -0.9726 178.1263 -0.6424 179.8398 73.2368 -53.8072 -168.5558 -45.5725 -172.6165 72.6348 -166.8759 66.0801 -48.6685 -156.7215 27.0145 -36.1965 147.5395 86.1864 -90.0776 -5.2136 176.6915 -125.2545 56.6506 110.0713 -68.0236 150.0388 -32.2551 -83.756 93.9501 32.372 -149.9219 -91.1402 87.7287 139.8612 -41.27 23.3724 -157.7588 -176.2603 5.0888 0.0193 -178.6317 176.5122 -4.2754 0.143 179.3553 177.8897 -1.6964 0.0635 -179.5226 -177.9505 3.1198 -0.2558 -179.1854 178.4065 -1.7307 -0.4949 179.3679 -178.1255 5.3456 0.7646 -175.7643 -179.6022 -0.3867 -1.4194 177.796 -179.8341 1.122 1.9992 -177.0447 -0.0091 -179.5725 178.6682 -0.8953 -0.3169 179.7544 -179.5168 0.5545 0.0504 179.8856 179.6361 -0.5287 -0.2196 179.6591 179.9174 -0.2039 0.3374 -179.4349 179.2572 -0.515 -0.3228 -179.5693 176.2039 -3.0426 -0.0221 179.9892 -179.2247 0.7866 -0.1616 -179.9529 179.3996 -0.3917 0.3235 -179.8854 -179.748 0.0432 0.0261 179.7711 -179.8087 -0.0637 0.6715 179.8947 -179.2068 0.0164 -0.2188 -179.9635 179.5524 -0.1923 -0.4024 -179.6255 178.8406 -0.3824 1.1259 -179.3815 -178.8853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.27359999999976 AuxInfo=1/0/N:25,26,24,19,21,20,22,17,18,23,11,13,12,14,9,10,15,27,16,6,7,5,8,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:48ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s4;s3;s5;s5;s6;s7;s6;s7;s8;s2s8;s9;s10;s11;s12;s13;s14;s15;s17s18;s19s21;s20s22;s2s23;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.771537 0.000000 1.440690 3.768533 0.000000 2.439377 4.441752 1.621503 0.000000 2.435651 4.259322 1.548738 2.667856 0.000000 3.036996 5.900370 2.678150 1.491550 3.276927 0.000000 3.088575 4.474928 2.630230 1.552647 4.012603 2.528950 0.000000 2.404173 2.369213 1.544290 2.629087 2.500939 4.003301 2.978699 0.000000 3.652285 4.472174 2.500207 2.991009 1.367252 3.461726 4.417135 3.273533 0.000000 2.727056 5.025978 2.500148 3.836759 1.367036 4.261769 5.099443 3.273214 2.415896 0.000000 4.424013 6.692396 3.906385 2.500182 4.336960 1.394906 3.233701 5.099288 4.129661 5.405554 0.000000 4.132609 3.901935 3.395527 2.500286 4.674664 3.641108 1.365400 3.189191 4.867809 5.853595 4.065093 0.000000 2.812095 6.702139 3.050469 2.500143 3.467535 1.394786 3.468936 4.532679 3.965225 4.036665 2.415941 4.744971 0.000000 3.263234 5.547488 3.395384 2.500211 4.839444 2.942227 1.365351 3.858553 5.449127 5.718497 3.679594 2.415962 3.463716 0.000000 2.638189 2.795251 2.505434 3.605569 3.539986 4.903229 3.558875 1.362083 4.524654 3.934849 6.095333 3.773975 5.218089 4.064700 0.000000 3.671559 1.351919 2.502078 3.195934 3.002134 4.615408 3.531744 1.357080 3.244663 3.936180 5.455572 3.266595 5.401917 4.672737 2.378342 0.000000 4.765142 5.425650 3.782082 4.345355 2.366778 4.592415 5.803036 4.482487 1.394957 2.789729 5.113373 6.235806 4.905868 6.804252 5.656547 4.347063 0.000000 4.099232 5.890577 3.782023 4.965520 2.366638 5.221941 6.337838 4.482287 2.789726 1.394932 6.189645 7.032384 4.963677 7.021781 5.196857 4.885011 2.415960 0.000000 5.348399 8.054059 5.047848 3.782050 5.307193 2.416088 4.489658 6.363869 5.085749 6.197549 1.394949 5.389880 2.789773 4.665147 7.311107 6.790036 5.846430 6.835518 0.000000 5.117803 4.624018 4.612107 3.782107 5.984335 4.784423 2.363392 4.221639 6.251013 7.091671 5.117421 1.394908 5.796238 2.789750 4.453470 4.311622 7.619947 8.323485 6.339762 0.000000 4.115866 8.062043 4.418745 3.781868 4.623909 2.415851 4.661745 5.919447 4.953141 5.048193 2.789602 5.919320 1.394828 4.496606 6.597417 6.746892 5.665874 5.749022 2.415888 6.899138 0.000000 4.445248 6.076974 4.611839 3.781976 6.113771 4.276605 2.363301 4.747427 6.713513 6.980393 4.816926 2.789743 4.803962 1.394804 4.702149 5.454591 8.091635 8.314360 5.736369 2.416041 5.725255 0.000000 4.027454 2.417561 3.776824 4.759794 4.669209 6.149157 4.500565 2.355597 5.496072 5.034771 7.249905 4.336412 6.573403 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5.149492 2.498207 5.681147 7.253338 9.697324 9.407738 7.028770 4.346185 6.420510 0.000000 4.820098 3.419437 4.768701 5.794784 5.593557 7.227908 5.621649 3.443017 6.534867 5.774220 8.311578 5.259903 7.722772 6.297411 2.187439 3.853164 7.483513 6.831385 9.635352 5.627631 9.130656 6.603858 1.094836 7.620299 10.005780 6.294336 2.178303 5.920041 4.774924 6.774773 5.372744 8.239952 5.079748 7.146754 6.910294 2.539055 4.947265 8.312621 7.242031 10.483554 5.737601 9.648222 7.364567 0.000000 6.068941 7.158454 5.480752 6.335825 3.941389 6.191724 7.805843 6.089228 3.443637 3.445335 6.852702 8.662490 5.929737 8.522867 6.906995 6.252206 2.181767 2.182961 7.241151 10.008961 6.367366 9.889016 7.749934 1.095789 7.018121 10.567570 7.838411 6.355737 7.036280 4.334846 4.352393 7.338778 8.406580 5.709739 8.164585 7.096710 5.914882 2.515571 2.515992 7.962965 10.727973 6.496088 10.528839 8.526977 0.000000 6.555610 9.650686 6.375664 5.479875 6.210249 3.947733 6.181382 7.826408 5.969395 6.844185 3.441704 7.380073 3.447934 6.016925 8.911249 8.315756 6.400248 7.220411 2.182617 8.278502 2.182840 7.093829 10.206287 7.020729 1.095858 8.160773 10.493988 5.880090 6.735558 5.767277 7.295918 4.344744 7.776006 4.351168 5.247875 8.851369 7.770872 6.544685 7.924707 2.517049 9.234408 2.514643 7.266893 11.082824 7.597865 0.000000 5.949157 7.183138 6.192853 5.490468 7.711095 6.241611 3.949329 6.171569 8.469494 8.562328 6.674485 3.444048 6.883803 3.446001 6.098641 6.745522 9.870660 9.950575 7.637966 2.182448 7.822889 2.181650 6.582660 10.547098 8.170707 1.095618 7.084638 5.900820 4.994178 8.110210 8.251495 6.505987 4.343676 6.898219 4.345857 6.014401 7.166991 10.532360 10.667382 8.174284 2.515594 8.484250 2.515184 6.859615 11.640380 9.044725 0.000000 6.120525 2.092825 5.440498 6.149692 6.080642 7.641299 6.168867 3.888115 6.521301 6.612455 8.412421 5.462117 8.477126 7.244807 3.437423 3.308453 7.394297 7.477396 9.800743 5.989290 9.855062 7.648174 2.191143 7.838532 10.459140 7.085748 1.095921 5.804742 6.163365 6.484440 6.618414 8.054771 4.796994 8.170252 7.988394 4.360098 4.163885 7.951520 8.085960 10.468765 5.807039 10.561100 8.604710 2.531203 8.671276 11.546003 7.695477 0.000000 0.2234356 0.2051738 0.1285176 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= 296 299 299 300 300 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 107583 LenC2= 18532 LenP2D= 58258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 295 298 298 298 298 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1093.30517514395 -1093.44982346787 -0.144648323923 -1093.67642336536 -0.226599897489 -1093.68428116804 -0.007857802685 -1093.69522168134 -0.010940513297 -1093.69664749042 -0.001425809082 -1093.69669576427 -0.000048273848 -1093.69670640546 -0.000010641193 -1093.69639909176 0.000307313700 -1093.69642031882 -0.000021227055 -1093.69641837923 0.000001939590 -1093.69642060238 -0.000002223153 -1093.69642065182 -0.000000049434 -1093.69642065269 -0.000000000878 -1093.69642065314 -0.000000000443 -1093.69642065309 0.000000000051 -1093.69642065325 -0.000000000161 -1093.69642065 17 1.090048779581e+03 -7.327895024406e+03 2.751958860236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68826747e-01 6.61408346e-01 5.33828065e-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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017336877 -0.018930954 0.021510693 -0.006246876 -0.004912863 -0.012856660 -0.000068918 0.017911734 -0.007316562 -0.026941993 -0.019174960 -0.025341447 -0.040879735 0.060215161 0.016520560 -0.005877132 -0.017552719 0.016518754 0.063565277 -0.047114288 0.001324464 0.062161006 0.031278045 0.009195825 0.017299387 -0.012955494 -0.028691199 0.012208732 -0.024386137 0.021597269 0.000872479 0.003795410 -0.008553520 -0.029188616 0.006870395 -0.020460455 0.017531849 0.008111977 0.014395277 -0.013376944 0.023839761 0.026497659 -0.028019166 -0.003229728 0.028839590 -0.020847422 -0.016163348 -0.036788102 0.004706861 -0.003142689 -0.012400060 0.004361144 -0.009118563 0.008541004 0.001989981 0.006026886 -0.008598039 -0.011297730 -0.001216572 -0.011020578 0.007120761 0.003670138 0.002659565 -0.003359408 0.010624295 0.011833341 -0.008280034 -0.000680065 0.011248361 0.009867622 -0.009769730 -0.003106291 0.013339148 0.007303719 0.003177586 -0.010761976 0.008475329 0.002034350 -0.016627512 -0.010504267 -0.012075242 -0.002511581 -0.005865592 -0.005806507 -0.011720146 0.014560645 0.002177650 -0.003696813 0.008286180 -0.002219224 -0.004213788 0.006313107 0.003423422 -0.004987745 -0.001006851 -0.005196331 0.003047113 -0.005868008 -0.003223715 -0.010592461 -0.009932006 0.000030444 0.010133057 -0.000220425 0.000846621 0.007881292 0.002599480 0.003104064 0.009241073 0.000238719 -0.003663983 0.002576048 -0.000753514 -0.006118397 0.002377886 -0.004347673 0.004611472 0.002389725 0.003670869 -0.005155833 -0.005250500 -0.000122559 -0.004253405 0.003396361 -0.000689912 0.005748990 -0.000942651 0.004958152 0.004867918 -0.005835387 -0.000951009 0.004197119 0.004721261 -0.004652558 -0.001489974 0.006186286 0.003673096 0.000258634 -0.005220398 0.004144970 0.000347941 -0.007566295 -0.003305585 -0.001173047 0.063565277 0.015500225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1093.74277162138 -1093.74283759821 -0.000065976833 -1093.74283725419 0.000000344019 -1093.74283806895 -0.000000814757 -1093.74283815194 -0.000000082994 -1093.74283816921 -0.000000017270 -1093.74283816973 -0.000000000519 -1093.74283816979 -0.000000000060 -1093.74283816982 -0.000000000032 -1093.74283817 9 1.088025967398e+03 -7.251824072541e+03 2.715071281646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 V V V V -18.769642 -14.000260 -9.984839 -9.936934 -9.935820 -9.929135 -9.927475 -9.927089 -9.920819 -9.918365 -9.916203 -9.915462 -9.915384 -9.914648 -9.914340 -9.912506 -9.912480 -9.904831 -9.904033 -9.903636 -9.903529 -9.903122 -9.902991 -9.902622 -9.902614 -9.898265 -9.896768 -0.944866 -0.864619 -0.793054 -0.778655 -0.772643 -0.745084 -0.726648 -0.704758 -0.684723 -0.682383 -0.673835 -0.671127 -0.670275 -0.638291 -0.598935 -0.572455 -0.561194 -0.555339 -0.546276 -0.543039 -0.538697 -0.525210 -0.511115 -0.479362 -0.470197 -0.464268 -0.459623 -0.443471 -0.432899 -0.428668 -0.418289 -0.414465 -0.406758 -0.398893 -0.396079 -0.391970 -0.385504 -0.382440 -0.379926 -0.370598 -0.368030 -0.361890 -0.356109 -0.354412 -0.350401 -0.334573 -0.327432 -0.322333 -0.316425 -0.313109 -0.310136 -0.305824 -0.301730 -0.297891 -0.294435 -0.283951 -0.258498 -0.243593 -0.241352 -0.234645 -0.229549 -0.224678 -0.222484 -0.218397 -0.208889 -0.200807 -0.063009 -0.058924 -0.050954 -0.048600 -0.040326 -0.035087 -0.028042 -0.026780 0.048187 0.066743 0.073803 0.079406 0.090632 0.092369 0.096699 0.101403 0.109454 0.113337 0.118366 0.123119 0.129675 0.131069 0.133525 0.135951 0.136352 0.140734 0.143335 0.144541 0.149427 0.155665 0.161516 0.171988 0.172615 0.176785 0.186879 0.190478 0.195420 0.196163 0.205729 0.208253 0.210953 0.219526 0.225055 0.232878 0.237469 0.238845 0.244522 0.247802 0.251963 0.259555 0.261305 0.268476 0.273838 0.276448 0.282189 0.286766 0.291414 0.299520 0.304993 0.307320 0.312056 0.312941 0.314427 0.327124 0.334105 0.337681 0.340853 0.345773 0.350187 0.351663 0.355072 0.357549 0.361696 0.365861 0.368002 0.372059 0.374913 0.379206 0.382171 0.383699 0.387364 0.394171 0.398909 0.401355 0.406383 0.408546 0.409927 0.415039 0.420046 0.423433 0.428399 0.430630 0.434092 0.438521 0.446461 0.452185 0.460298 0.472205 0.475578 0.480472 0.481112 0.489128 0.499370 0.509933 0.515653 0.530136 0.534868 0.541712 0.553022 0.561345 0.564604 0.570814 0.575886 0.588285 0.589383 0.601658 0.604357 0.609966 0.618227 0.624099 0.625863 0.629918 0.638850 0.642993 0.650418 0.660913 0.664972 0.671857 0.677259 0.688526 0.696808 0.703496 0.706865 0.719548 0.730554 0.736962 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0.25173 0.51631 0.23089 0.51257 0.18820 0.51456 0.19665 0.51195 0.21774 0.51907 0.24182 0.51643 0.25796 0.51626 0.26053 0.51633 0.25981 0.51567 0.25360 0.51640 0.25840 0.51571 0.25492 0.51373 0.25856 0.51600 0.25712 0.51601 0.25752 0.51555 0.25287 0.51640 0.24122 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 C C H H H H H H H H H H H H H H H H H H H H H -0.474575 -0.007386 -0.039109 -0.481929 0.417482 0.469132 0.461546 0.444324 -0.358578 -0.389561 -0.438203 -0.434170 -0.385477 -0.441917 -0.352320 -0.470895 -0.259376 -0.224506 -0.233196 -0.230520 -0.253544 -0.240218 -0.177431 -0.242169 -0.244807 -0.239536 -0.362887 0.236311 0.362408 0.226659 0.269851 0.231377 0.252799 0.299223 0.288794 0.270315 0.239107 0.225614 0.223213 0.223854 0.230728 0.225197 0.229372 0.227707 0.226878 0.226469 0.231570 0.242381 0.00000 -1.80693314e-01 7.02743512e-01 5.42544538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4593 1.7862 1.3790 2.3028 -143.3463 -155.9055 -152.2236 -5.0347 -8.0504 -4.2291 7.1455 -5.4137 -1.7318 -5.0347 -8.0504 -4.2291 -26.0290 4.3450 15.3425 12.7681 5.8301 18.7727 24.0875 17.6234 37.3610 9.7629 -5329.1768 -5262.5312 -1233.7301 103.9645 -14.0266 -156.5093 -30.9691 -64.2214 -82.1088 -1497.4587 -1146.1528 -1028.8257 -62.5588 -90.0843 -38.2140 0 -1093.7428382 6.885E-9 1.403E-5 5.3124904,-4.0249306,-1.2875598,-3.7431852,-5.9852578,-3.1442275 C01 [X(C25H21N1O1)] -0.1806933 0.7027435 0.5425445 @ 0.000010273 0.000000144 -0.000016144 0.000005831 0.000004553 0.000028831 -0.000017811 -0.000033306 -0.000008271 0.000011946 0.000015495 -0.000033902 -0.000027092 -0.000023060 0.000041023 0.000021117 0.000007043 0.000006911 0.000024210 -0.000019900 0.000016131 0.000028315 0.000011679 0.000009122 0.000003999 0.000010794 -0.000017454 0.000001548 0.000003597 0.000010293 -0.000014240 0.000014493 -0.000025155 -0.000018610 0.000004435 -0.000017224 -0.000048969 -0.000034340 -0.000017874 -0.000007566 0.000053242 0.000026930 0.000026943 0.000000110 -0.000004596 -0.000021538 -0.000023139 -0.000011169 0.000001332 0.000004376 0.000010143 0.000006336 0.000000891 -0.000015868 -0.000003158 -0.000002131 0.000001589 -0.000008521 0.000001441 0.000010823 0.000024597 0.000011799 -0.000004044 0.000013975 -0.000022948 -0.000027236 0.000007558 -0.000001711 0.000010519 0.000001691 -0.000006840 0.000005170 -0.000010090 -0.000004586 0.000004131 -0.000016006 0.000001378 -0.000006220 -0.000001250 -0.000004727 -0.000014583 0.000010039 0.000011313 0.000014368 -0.000001812 -0.000019863 -0.000005910 0.000000802 0.000013339 0.000019046 0.000007565 0.000005431 0.000004441 0.000001318 -0.000004944 0.000006184 -0.000001507 0.000008597 0.000007235 0.000002523 0.000016832 -0.000001117 -0.000001787 -0.000004903 -0.000010163 0.000000017 0.000004795 0.000004873 -0.000018726 -0.000004748 -0.000001372 -0.000002897 -0.000003263 0.000001816 -0.000003913 0.000004948 0.000000482 -0.000000544 -0.000002842 0.000000570 0.000005001 0.000000616 -0.000002637 0.000000514 0.000003751 -0.000006946 -0.000000740 -0.000004007 0.000003066 0.000002047 0.000004310 -0.000000203 0.000000598 0.000006366 -0.000001643 -0.000002310 -0.000000125 -0.000001171 0.000004658 -0.000002080 0.000001048 0.000004335 -0.000002306 0.000006159 330.27359999999976 AuxInfo=1/0/N:25,26,24,19,21,20,22,17,18,23,11,13,12,14,9,10,15,27,16,6,7,5,8,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:48ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s4;s3;s5;s5;s6;s7;s6;s7;s8;s2s8;s9;s10;s11;s12;s13;s14;s15;s17s18;s19s21;s20s22;s2s23;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000134423 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C25H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.27359999999976 0 1 AuxInfo=1/0/N:25,26,24,19,21,20,22,17,18,23,11,13,12,14,9,10,15,27,16,6,7,5,8,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:48ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s4;s3;s5;s5;s6;s7;s6;s7;s8;s2s8;s9;s10;s11;s12;s13;s14;s15;s17s18;s19s21;s20s22;s2s23;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31005.inp" -scrdir="/scratch/" chk=000134423-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 000134423 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 12 12 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 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 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 0 0 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| 0.000142 0.000043 0.076640 0.017087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.192034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2354.9839517215 312 732 312 93 93 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 0 330.27359999999976 AuxInfo=1/0/N:25,26,24,19,21,20,22,17,18,23,11,13,12,14,9,10,15,27,16,6,7,5,8,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:48ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s4;s3;s5;s5;s6;s7;s6;s7;s8;s2s8;s9;s10;s11;s12;s13;s14;s15;s17s18;s19s21;s20s22;s2s23;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.926895 0.000000 1.475086 3.877481 0.000000 2.504139 4.412331 1.591848 0.000000 2.415418 4.419249 1.541279 2.624127 0.000000 3.197216 5.828788 2.638451 1.534149 3.062517 0.000000 2.907838 4.754860 2.565966 1.541527 3.955210 2.543631 0.000000 2.468249 2.461585 1.553218 2.575911 2.503869 3.962739 3.086731 0.000000 3.726652 4.631442 2.583792 3.050599 1.416567 3.218001 4.559775 3.323874 0.000000 2.728059 5.247667 2.553579 3.867533 1.416642 4.162211 5.038230 3.329600 2.439790 0.000000 4.593360 6.494240 3.878435 2.530941 4.182356 1.418812 3.299245 5.011115 3.914381 5.363934 0.000000 3.930783 4.242516 3.414569 2.569129 4.832825 3.765094 1.419559 3.290761 5.322928 5.966984 4.247651 0.000000 3.109496 6.770266 3.091848 2.602313 3.208938 1.418352 3.465770 4.619380 3.604653 3.876141 2.437744 4.838657 0.000000 3.117832 6.022414 3.397133 2.583552 4.733398 2.999513 1.421747 4.135445 5.507305 5.583346 3.789848 2.440312 3.451088 0.000000 2.774970 2.835292 2.584137 3.713010 3.528333 5.085990 3.806044 1.414279 4.560657 3.913791 6.231732 3.848463 5.556499 4.572546 0.000000 3.810619 1.364168 2.599784 3.132485 3.163453 4.503941 3.727519 1.420358 3.415381 4.161368 5.240326 3.554646 5.420681 5.014757 2.417941 0.000000 4.843139 5.591945 3.879223 4.436381 2.456690 4.380897 5.956158 4.532798 1.411583 2.819769 4.933634 6.731051 4.512803 6.840146 5.647227 4.532451 0.000000 4.123792 6.114349 3.859222 5.032944 2.456347 5.113525 6.329837 4.538243 2.818504 1.412168 6.146212 7.251614 4.730328 6.900904 5.140450 5.119895 2.440433 0.000000 5.597446 7.862569 5.059325 3.846186 5.142631 2.465332 4.551801 6.316957 4.782226 6.153243 1.411755 5.560797 2.825052 4.751936 7.516276 6.590002 5.535562 6.753654 0.000000 4.854556 5.179972 4.636424 3.873614 6.123882 4.926347 2.463401 4.417809 6.709837 7.157197 5.343407 1.411835 5.877336 2.821185 4.626979 4.733660 8.119931 8.493870 6.545788 0.000000 4.456492 8.090238 4.480408 3.889872 4.381439 2.458398 4.672365 6.007962 4.525909 4.903915 2.812236 6.023978 1.412899 4.485132 6.964189 6.731844 5.157169 5.489215 2.440839 6.989056 0.000000 4.221122 6.715244 4.623043 3.884455 6.045761 4.371600 2.465185 5.077130 6.858240 6.839812 4.991041 2.819605 4.801573 1.414312 5.241783 5.909108 8.211880 8.196068 5.878321 2.441438 5.718428 0.000000 4.186130 2.439396 3.877259 4.861771 4.700224 6.317531 4.832691 2.443139 5.547503 5.061603 7.349102 4.498497 6.908699 5.677735 1.412582 2.758909 6.544970 6.140559 8.688905 5.084861 8.317873 6.149754 0.000000 5.009486 6.269429 4.385137 5.270709 2.845600 5.212662 6.724867 5.039174 2.450036 2.451252 5.971122 7.586367 5.013401 7.453647 5.897683 5.280634 1.413414 1.413680 6.488310 8.923928 5.612088 8.811910 6.810453 0.000000 5.546552 8.578708 5.308369 4.384165 5.230068 2.851880 5.125013 6.744594 5.050451 5.961821 2.446923 6.335974 2.454522 5.051216 7.837614 7.243487 5.640689 6.467043 1.414220 7.287145 1.413462 6.206066 9.122058 6.328826 0.000000 4.977962 6.357801 5.138494 4.394873 6.646039 5.178954 2.853716 5.198904 7.380411 7.541542 5.665139 2.450512 5.869033 2.452186 5.267947 5.796655 8.781323 8.917274 6.692498 1.414311 6.866766 1.413125 5.886016 9.475713 7.239462 0.000000 5.048194 1.366982 4.345678 5.104042 5.028142 6.588286 5.197209 2.792853 5.540797 5.604910 7.418442 4.636843 7.389904 6.281688 2.431944 2.333565 6.489400 6.546588 8.797102 5.316011 8.771441 6.796626 1.411683 6.947337 9.406606 6.373495 0.000000 3.416172 3.896484 2.175840 1.106195 2.927842 2.138497 2.137031 2.666793 2.916368 4.313833 2.611005 2.617975 3.415198 3.422614 3.971375 2.673577 4.285560 5.335959 4.003462 4.017721 4.565903 4.584839 4.897614 5.332165 4.808487 4.827385 4.825139 0.000000 0.995769 5.094099 2.013789 2.543526 3.275447 3.335882 2.377464 2.748475 4.485428 3.720748 4.654018 3.355952 3.385498 2.340858 2.878605 4.066134 5.698647 5.118115 5.693620 4.079675 4.710379 3.292437 4.214968 5.967285 5.721732 4.056127 5.125375 3.508878 0.000000 4.137566 4.454347 2.811244 2.732112 2.188632 2.916628 4.214016 3.441803 1.095415 3.440562 3.291210 4.841135 3.687492 5.297686 4.817084 3.243401 2.162790 3.913529 4.263619 6.251102 4.571210 6.612967 5.722744 3.432565 4.824495 7.023518 5.535208 2.264807 4.715660 0.000000 2.337033 5.512239 2.729492 4.162254 2.168356 4.557812 5.064332 3.417535 3.427098 1.093378 5.885641 6.002044 4.138402 5.410375 3.628756 4.509728 3.913084 2.181230 6.692455 7.048799 5.216273 6.550526 4.821176 3.444336 6.412028 7.291596 5.619124 4.786327 3.291036 4.342090 0.000000 5.091590 6.121067 4.174121 2.705816 4.602659 2.178764 3.304740 5.018341 4.202935 5.915007 1.097916 3.902769 3.433738 4.051206 6.279447 4.985581 5.275425 6.718960 2.173416 4.993003 3.910130 5.114081 7.243496 6.454560 3.438509 5.522888 7.132316 2.380362 5.077891 3.354080 6.474088 0.000000 4.348028 3.434641 3.500195 2.765149 4.756622 4.076377 2.180208 3.061349 5.046250 5.973638 4.440704 1.095944 5.285303 3.436384 3.773314 2.883974 6.413611 7.167099 5.819671 2.171845 6.486676 3.915508 4.211789 7.361787 6.720085 3.439240 4.028510 2.384199 3.972583 4.464165 6.145816 3.913378 0.000000 2.361021 6.625357 2.760705 2.821140 2.876763 2.174157 3.601949 4.291710 3.657460 3.224752 3.429619 4.984858 1.094229 3.484392 5.023656 5.310065 4.533906 4.190364 3.919216 5.975727 2.179117 4.796133 6.423221 4.766756 3.445285 5.903420 7.074794 3.775251 2.769078 4.005208 3.263649 4.338099 5.473487 0.000000 2.994511 6.678759 3.495748 2.788897 4.596640 2.699393 2.181603 4.561496 5.395148 5.303322 3.590810 3.434736 2.720212 1.095910 5.050293 5.550047 6.624303 6.548553 4.316674 3.915624 3.622204 2.175624 6.292252 7.133442 4.334077 3.440680 6.972924 3.780064 2.391994 5.305879 5.114967 4.134950 4.344947 2.721338 0.000000 2.361789 3.928972 2.777891 3.987171 3.729983 5.198106 3.965006 2.171535 4.972058 3.841541 6.468337 4.241460 5.417785 4.401410 1.093846 3.415376 6.020078 5.127117 7.662641 4.877086 6.796480 5.012961 2.187105 6.091577 7.808964 5.230026 3.433423 4.505722 2.405705 5.357718 3.270656 6.671364 4.424194 4.719958 4.743177 0.000000 4.244770 2.076595 2.831906 2.995112 3.109891 4.156425 3.858423 2.197225 2.907491 4.298941 4.660840 3.777224 5.195435 5.222635 3.427526 1.096601 3.997729 5.101473 5.968713 5.077244 6.392210 6.228825 3.853806 4.982956 6.730589 6.174014 3.300031 2.234109 4.561599 2.463979 4.869493 4.314214 3.012892 5.280933 5.686714 4.345456 0.000000 5.823972 6.082425 4.754518 5.072126 3.444935 4.910557 6.601807 5.336724 2.172803 3.915430 5.176265 7.297962 5.161550 7.551384 6.526883 5.104870 1.095708 3.436252 5.656588 8.706963 5.636729 8.922340 7.335487 2.179974 5.876673 9.440371 7.110169 4.741753 6.628419 2.478914 5.008705 5.405469 6.888303 5.359113 7.360261 6.989719 4.389439 0.000000 4.738297 6.917904 4.726635 5.984061 3.445486 6.044630 7.196376 5.344525 3.914518 2.174157 7.124736 8.138900 5.501552 7.651958 5.731913 6.011859 3.435933 1.096035 7.662290 9.321938 6.174658 8.899057 6.682004 2.179527 7.239943 9.666610 7.200602 6.363711 5.725203 5.009531 2.509639 7.751722 8.104317 4.839763 7.241989 5.579202 6.094285 4.345871 0.000000 6.633132 8.497091 6.005562 4.707059 6.080144 3.454087 5.323822 7.164370 5.563624 7.140632 2.176392 6.169173 3.921000 5.566416 8.405285 7.285598 6.236057 7.674549 1.095973 7.091301 3.437030 6.578374 9.511059 7.276550 2.181185 7.282730 9.507877 4.685959 6.693853 4.919462 7.732390 2.498276 6.354471 5.015153 5.222518 8.621877 6.571295 6.191189 8.603814 0.000000 5.766205 5.237516 5.443942 4.742425 6.900815 5.867943 3.451325 4.973734 7.412708 7.955465 6.185755 2.174041 6.897825 3.916854 5.091261 5.059744 8.807639 9.269923 7.409580 1.095722 8.014646 3.436609 5.263362 9.654756 8.247102 2.180269 5.311178 4.700201 5.029293 6.896130 7.868761 5.694549 2.493802 7.009549 5.011045 5.462403 5.424686 9.342691 10.108652 7.870312 0.000000 4.857533 8.870954 5.123415 4.772452 4.905169 3.446567 5.509689 6.676123 5.166886 5.137025 3.908301 6.903275 2.173175 5.160997 7.513147 7.514302 5.626848 5.596286 3.435998 7.811882 1.096102 6.326658 8.903054 5.834639 2.178587 7.570168 9.467468 5.527709 5.159891 5.388258 5.337920 5.006207 7.418421 2.502847 4.182126 7.216148 7.246739 6.156384 6.111843 4.346185 8.866918 0.000000 4.799912 7.743863 5.425010 4.757886 6.778144 5.023528 3.453417 5.992205 7.650808 7.443670 5.634659 3.915418 5.207641 2.175709 6.063144 6.920179 8.958258 8.781289 6.332143 3.437031 5.955619 1.095897 7.003464 9.470634 6.481395 2.179516 7.757260 5.546948 3.871025 7.472311 7.063364 5.879684 5.011316 5.149492 2.498207 5.681147 7.253339 9.697324 9.407737 7.028771 4.346186 6.420509 0.000000 4.820098 3.419437 4.768700 5.794784 5.593557 7.227908 5.621650 3.443017 6.534866 5.774220 8.311578 5.259903 7.722772 6.297411 2.187439 3.853164 7.483512 6.831386 9.635351 5.627630 9.130656 6.603859 1.094835 7.620299 10.005780 6.294336 2.178302 5.920041 4.774924 6.774772 5.372743 8.239951 5.079749 7.146754 6.910294 2.539055 4.947265 8.312621 7.242030 10.483554 5.737600 9.648222 7.364567 0.000000 6.068941 7.158454 5.480752 6.335825 3.941390 6.191724 7.805843 6.089228 3.443637 3.445335 6.852702 8.662490 5.929737 8.522867 6.906995 6.252206 2.181767 2.182961 7.241151 10.008961 6.367367 9.889017 7.749935 1.095790 7.018121 10.567571 7.838412 6.355738 7.036280 4.334846 4.352394 7.338777 8.406580 5.709739 8.164585 7.096711 5.914882 2.515571 2.515992 7.962965 10.727974 6.496088 10.528839 8.526978 0.000000 6.555610 9.650685 6.375665 5.479875 6.210249 3.947733 6.181382 7.826409 5.969395 6.844185 3.441705 7.380073 3.447934 6.016925 8.911250 8.315756 6.400248 7.220410 2.182617 8.278503 2.182840 7.093830 10.206287 7.020728 1.095858 8.160773 10.493988 5.880089 6.735557 5.767277 7.295918 4.344744 7.776005 4.351168 5.247875 8.851368 7.770872 6.544685 7.924707 2.517050 9.234409 2.514643 7.266893 11.082824 7.597864 0.000000 5.949158 7.183138 6.192854 5.490469 7.711096 6.241611 3.949330 6.171569 8.469495 8.562329 6.674485 3.444049 6.883804 3.446002 6.098642 6.745522 9.870661 9.950575 7.637966 2.182448 7.822889 2.181650 6.582661 10.547098 8.170707 1.095618 7.084638 5.900820 4.994179 8.110210 8.251495 6.505988 4.343676 6.898220 4.345857 6.014402 7.166992 10.532361 10.667382 8.174284 2.515594 8.484250 2.515185 6.859615 11.640381 9.044725 0.000000 6.120525 2.092825 5.440497 6.149692 6.080642 7.641299 6.168868 3.888115 6.521301 6.612455 8.412420 5.462117 8.477126 7.244807 3.437423 3.308453 7.394296 7.477396 9.800742 5.989290 9.855062 7.648174 2.191143 7.838532 10.459141 7.085748 1.095921 5.804743 6.163365 6.484439 6.618414 8.054771 4.796994 8.170252 7.988394 4.360098 4.163885 7.951520 8.085959 10.468765 5.807039 10.561100 8.604711 2.531203 8.671276 11.546003 7.695478 0.000000 C25H21NO 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 0 330.27359999999976 AuxInfo=1/0/N:25,26,24,19,21,20,22,17,18,23,11,13,12,14,9,10,15,27,16,6,7,5,8,4,3,2,1/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:48ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s4;s3;s5;s5;s6;s7;s6;s7;s8;s2s8;s9;s10;s11;s12;s13;s14;s15;s17s18;s19s21;s20s22;s2s23;s4;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2234356 0.2051738 0.1285176 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 107583 LenC2= 18532 LenP2D= 58258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 295 296 298 298 298 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1093.39895335935 -1093.51466783113 -0.115714471776 -1093.69774715802 -0.183079326893 -1093.42642955752 0.271317600505 -1093.71489966653 -0.288470109017 -1093.74246133623 -0.027561669696 -1093.74264131024 -0.000179974017 -1093.74269150080 -0.000050190554 -1093.74284239033 -0.000150889533 -1093.74285841887 -0.000016028535 -1093.74285483350 0.000003585364 -1093.74285913251 -0.000004299007 -1093.74285924392 -0.000000111409 -1093.74285924548 -0.000000001562 -1093.74285924599 -0.000000000512 -1093.74285924613 -0.000000000140 -1093.74285924609 0.000000000046 -1093.74285925 17 1.088025860245e+03 -7.251823806986e+03 2.715071135774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 939524096 MDV= 939323455 LenX= 939323455 LenY= 939225670 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= 939523300 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= 790000000 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= 2.04D-14 1.00D-09 XBig12= 5.67D+02 6.85D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.09D+02 1.37D+00. 144 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 6.30D-01 5.59D-02. 144 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 2.47D-04 7.84D-04. 110 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 6.03D-08 1.91D-05. 12 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 6.01D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 4.78D-15 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 701 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.209 2.957 244.781 2.627 -3.019 227.546 561.708 -1.184 395.955 14.570 -12.418 546.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11537.400S 2017-07-13T00:13:30.000+02:00 -18.76965 -14.00026 -9.98483 -9.93694 -9.93582 -9.92913 -9.92748 -9.92709 -9.92082 -9.91836 -9.91621 -9.91546 -9.91539 -9.91465 -9.91435 -9.91251 -9.91248 -9.90483 -9.90403 -9.90364 -9.90353 -9.90312 -9.90299 -9.90262 -9.90262 -9.89827 -9.89677 -0.94487 -0.86462 -0.79306 -0.77866 -0.77265 -0.74508 -0.72665 -0.70476 -0.68472 -0.68238 -0.67383 -0.67113 -0.67028 -0.63829 -0.59894 -0.57246 -0.56119 -0.55534 -0.54628 -0.54304 -0.53870 -0.52521 -0.51112 -0.47936 -0.47020 -0.46427 -0.45963 -0.44347 -0.43290 -0.42867 -0.41829 -0.41446 -0.40676 -0.39889 -0.39608 -0.39197 -0.38550 -0.38244 -0.37993 -0.37060 -0.36803 -0.36189 -0.35611 -0.35441 -0.35040 -0.33457 -0.32743 -0.32233 -0.31642 -0.31311 -0.31014 -0.30582 -0.30173 -0.29789 -0.29444 -0.28395 -0.25850 -0.24360 -0.24136 -0.23465 -0.22955 -0.22468 -0.22248 -0.21840 -0.20889 -0.20081 -0.06301 -0.05893 -0.05095 -0.04860 -0.04033 -0.03509 -0.02804 -0.02678 0.04819 0.06674 0.07380 0.07940 0.09063 0.09236 0.09669 0.10140 0.10945 0.11334 0.11837 0.12311 0.12968 0.13106 0.13352 0.13595 0.13635 0.14073 0.14333 0.14454 0.14943 0.15567 0.16150 0.17199 0.17262 0.17679 0.18687 0.19048 0.19541 0.19614 0.20573 0.20826 0.21095 0.21952 0.22506 0.23286 0.23745 0.23885 0.24448 0.24779 0.25196 0.25955 0.26131 0.26848 0.27384 0.27644 0.28218 0.28674 0.29142 0.29953 0.30500 0.30732 0.31204 0.31293 0.31443 0.32712 0.33408 0.33769 0.34086 0.34576 0.35018 0.35167 0.35507 0.35755 0.36170 0.36585 0.36799 0.37207 0.37492 0.37921 0.38215 0.38370 0.38738 0.39416 0.39890 0.40134 0.40637 0.40854 0.40992 0.41504 0.42005 0.42342 0.42840 0.43063 0.43407 0.43851 0.44644 0.45218 0.46028 0.47221 0.47558 0.48047 0.48111 0.48912 0.49936 0.50993 0.51566 0.53013 0.53486 0.54172 0.55301 0.56133 0.56462 0.57081 0.57590 0.58829 0.58940 0.60165 0.60437 0.60998 0.61824 0.62411 0.62588 0.62991 0.63886 0.64299 0.65043 0.66093 0.66501 0.67188 0.67726 0.68853 0.69684 0.70350 0.70686 0.71955 0.73055 0.73698 0.76181 0.76882 0.79427 0.80696 0.82120 0.84951 0.86431 0.87613 0.88758 0.90966 0.91602 0.92161 0.92266 0.92853 0.93405 0.94578 0.95533 0.96354 0.97828 0.98558 0.99562 1.00239 1.02203 1.02510 1.03394 1.04786 1.06391 1.07140 1.07930 1.10669 1.11936 1.13500 1.13682 1.14403 1.16042 1.18486 1.18896 1.20868 1.22671 1.25007 1.25138 1.27708 1.30625 1.32844 1.33986 1.35707 1.38496 1.39892 1.40956 1.43185 1.49202 1.52013 1.52380 1.53819 1.56299 1.82479 22.28101 22.35827 22.37999 22.41965 22.52115 22.55073 22.55448 22.56220 22.56354 22.57462 22.58154 22.60126 22.63858 22.64759 22.66643 22.67897 22.68514 22.69603 22.69665 22.71112 22.73382 22.75785 22.78547 22.79120 22.80136 31.53789 41.58037 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 C C H H H H H H H H H H H H H H H H H H H H H -0.474506 -0.007369 -0.039425 -0.481258 0.417568 0.468922 0.461363 0.444356 -0.358642 -0.389659 -0.438195 -0.434246 -0.385531 -0.441891 -0.352290 -0.470988 -0.259297 -0.224546 -0.233194 -0.230546 -0.253522 -0.240209 -0.177385 -0.242160 -0.244839 -0.239526 -0.362913 0.236195 0.362410 0.226729 0.269940 0.231385 0.252802 0.299217 0.288804 0.270329 0.239125 0.225590 0.223221 0.223867 0.230733 0.225189 0.229382 0.227692 0.226875 0.226482 0.231566 0.242395 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 N C C C C C C C C C C C C C C C C C C C C C C C C C -0.112096 -0.007369 -0.039425 -0.245063 0.417568 0.468922 0.461363 0.444356 -0.131913 -0.119719 -0.206810 -0.181445 -0.086313 -0.153087 -0.081962 -0.231863 -0.033708 -0.001325 -0.009327 0.000187 -0.028332 -0.010827 0.050307 -0.015284 -0.018357 -0.007960 -0.120518 0.00000 2.21342702e-01 6.98093779e-01 -5.33509130e-01 3.18208946e+02 2.95708663e+00 2.44780723e+02 2.62715976e+00 -3.01871348e+00 2.27545505e+02 -6.0441 -0.0009 -0.0008 -0.0003 1.0476 8.6040 26.5155 32.9813 41.3506 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 26.4741 32.9786 41.3373 50.4115 54.7273 60.0437 63.2637 72.0272 88.0075 143.6310 168.6788 204.4983 232.0422 242.8230 249.9471 255.3967 278.1478 286.1220 318.3807 354.0255 393.1408 401.5352 403.1516 406.0184 447.0698 456.0758 466.6357 485.6102 505.9213 542.1304 578.5252 609.6524 615.0273 616.7440 617.2589 625.0380 647.1952 683.6650 702.6392 708.6612 709.7261 725.5227 735.6951 750.6841 762.6623 794.1411 807.6581 832.2075 834.8410 851.1517 858.3320 860.3869 902.4925 913.2776 919.1575 929.5229 937.2685 942.8302 953.6753 978.1295 981.7653 983.8296 990.4104 990.7620 991.0453 995.6304 997.7058 998.9079 1001.8783 1003.9290 1021.2925 1028.4734 1030.0508 1031.8406 1033.9068 1081.7114 1086.2073 1091.0846 1114.9808 1158.5644 1170.5054 1172.2117 1173.3464 1173.7787 1180.3798 1191.8477 1193.0381 1195.2247 1206.2894 1208.1753 1240.4439 1287.3051 1305.7268 1315.2297 1327.6141 1332.7323 1334.8553 1343.3867 1378.9686 1379.5799 1385.0515 1405.2109 1435.8410 1438.6579 1442.1697 1455.0099 1479.6501 1483.2720 1484.2539 1555.2336 1576.1196 1587.9091 1590.4468 1592.2939 1607.0618 1612.1205 1614.2104 3009.2977 3109.3536 3118.0516 3123.4181 3123.4910 3124.8802 3128.1786 3130.8667 3132.0583 3138.3637 3139.3541 3145.0076 3148.4970 3150.9109 3153.7500 3159.7791 3164.4321 3164.9096 3169.7769 3174.4176 3464.3256 4.4407 4.9904 4.7419 4.2142 4.7866 4.2906 4.5589 4.5558 4.8806 5.1589 5.2462 4.9573 4.4925 4.5627 4.3417 4.9618 4.8581 4.6115 6.2604 6.5847 2.6276 2.6231 2.8740 2.8535 2.4202 1.7680 3.6466 3.5381 4.0595 3.8283 5.8987 7.0497 5.9380 6.3852 6.3905 5.1533 5.7679 6.2440 1.7415 1.8506 1.8744 1.9347 2.2254 2.1420 1.9541 2.4647 2.6401 2.6141 4.1392 1.2594 1.2540 1.2613 1.7843 1.9442 1.6671 1.4626 1.7379 2.2152 1.7226 1.3906 1.4194 1.4725 5.3478 4.8347 5.6483 1.3385 1.4551 1.3516 1.3905 3.1467 3.6862 2.2810 2.6683 2.4497 2.5502 1.6332 1.6112 1.6581 1.6560 2.0744 1.9247 1.1164 1.0771 1.0730 2.6553 1.1288 1.1370 1.1412 1.5559 2.2446 1.4047 1.6265 3.7701 1.9734 1.3308 1.3363 1.3818 1.3465 6.7627 7.9722 5.7716 1.9787 2.2415 2.2096 2.1255 1.9512 2.1904 2.2433 2.2402 5.6025 6.0754 5.9982 5.8910 6.1583 6.0010 6.0708 6.0036 1.0829 1.0877 1.0894 1.0848 1.0847 1.0863 1.0874 1.0881 1.0882 1.0924 1.0918 1.0937 1.0961 1.0923 1.0955 1.0981 1.1003 1.1014 1.0986 1.0966 1.0653 0.0018 0.0032 0.0048 0.0063 0.0084 0.0091 0.0108 0.0139 0.0223 0.0627 0.0879 0.1221 0.1425 0.1585 0.1598 0.1907 0.2214 0.2224 0.3739 0.4862 0.2393 0.2492 0.2752 0.2772 0.2850 0.2167 0.4678 0.4916 0.6122 0.6629 1.1632 1.5438 1.3234 1.4310 1.4346 1.1862 1.4234 1.7195 0.5066 0.5476 0.5563 0.6000 0.7097 0.7112 0.6697 0.9158 1.0147 1.0667 1.6997 0.5375 0.5443 0.5501 0.8563 0.9554 0.8298 0.7445 0.8995 1.1602 0.9231 0.7838 0.8060 0.8398 3.0907 2.7961 3.2686 0.7818 0.8534 0.7946 0.8224 1.8686 2.2653 1.4215 1.6681 1.5367 1.6062 1.1260 1.1200 1.1630 1.2129 1.6405 1.5537 0.9038 0.8737 0.8710 2.1798 0.9448 0.9535 0.9605 1.3339 1.9304 1.2734 1.5881 3.7871 2.0112 1.3820 1.3984 1.4507 1.4317 7.5767 8.9397 6.5234 2.3020 2.7227 2.6945 2.6046 2.4337 2.8255 2.9080 2.9078 7.9841 8.8920 8.9110 8.7797 9.1994 9.1315 9.2959 9.2169 5.7779 6.1959 6.2404 6.2351 6.2349 6.2499 6.2695 6.2841 6.2897 6.3395 6.3397 6.3736 6.4020 6.3894 6.4196 6.4595 6.4917 6.5001 6.5033 6.5108 7.5325 0.5108 0.6357 0.0253 0.0663 0.8432 0.4155 0.3027 0.8740 0.4298 0.1026 1.5630 0.8609 1.4931 0.8533 0.0854 0.2474 4.0173 2.7909 2.1263 3.3988 13.5379 10.5361 0.4003 0.9488 49.7638 121.3375 14.9035 3.0315 0.3683 4.0884 14.6955 8.7059 4.3194 0.7634 0.3635 35.1778 1.4031 6.5907 53.7207 46.2179 52.9432 38.3964 57.0063 46.2323 35.9676 2.4652 11.9408 12.1456 2.8686 0.1160 0.0728 0.2681 5.3481 16.9361 3.8825 2.6149 3.9785 9.8053 7.3032 0.0960 0.3646 0.6967 1.0466 0.7518 0.8175 0.3459 2.6406 0.6807 1.6462 9.3489 9.6604 11.9707 2.1634 5.1086 14.3817 1.2308 23.7421 0.2512 3.5732 24.4724 1.5160 0.6118 0.1724 0.6369 0.6971 1.9218 2.7187 0.8533 7.7971 0.2679 0.7353 5.0179 9.3102 8.8250 19.2125 7.3731 28.0410 12.3193 2.1103 0.3242 0.2541 20.9746 14.9589 13.4385 2.9921 21.7501 15.7507 15.8526 28.8270 5.7762 0.4697 3.0712 1.1446 1.0048 8.5368 5.8689 7.5821 11.0014 8.8890 28.7513 3.6607 0.9457 1.1034 0.6312 5.9116 6.0568 26.5757 8.8936 39.5990 27.5148 19.9812 17.8061 23.3978 32.0016 21.0526 18.7664 8.5634 53.7014 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 0.00 0.01 0.05 0.05 0.06 0.04 0.01 0.01 0.03 0.02 0.00 0.02 0.03 0.00 0.01 -0.02 0.00 0.01 0.03 -0.02 0.03 -0.01 0.03 0.08 -0.03 0.02 -0.06 0.13 -0.04 -0.06 -0.12 0.04 0.02 0.07 -0.02 0.06 0.03 -0.03 -0.01 0.02 -0.03 -0.04 -0.15 0.02 0.07 0.08 0.06 0.04 0.01 0.00 -0.10 0.17 -0.05 -0.08 -0.17 0.04 0.00 0.09 -0.04 0.03 -0.02 -0.02 -0.03 0.04 -0.04 -0.07 -0.19 0.02 -0.05 0.11 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