Gaussian 09 GINC-KIMIK2035 CBGUSER 000118868 EM64L-G09RevD.01 28-Aug-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 376.3419999999997 0 1 AuxInfo=1/0/N:26,29,27,28,22,23,24,25,20,21,14,15,16,17,19,10,7,8,6,18,9,12,4,5,13,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:45SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s5;s7;s2s6;s11;s3s8s12;s7;s8s14;s6;s9s16;s1s10;s12;s10;s18;s20;s21s22;s19;s19;s2;s24;s25;s27s28;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21452.inp" -scrdir="/scratch/" chk=000118868.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 000118868 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 32 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 14 14 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 26 27 27 28 28 29 9 18 11 26 13 5 6 8 7 9 11 16 10 14 13 15 17 18 20 12 13 19 15 30 31 17 32 33 21 24 25 22 34 23 35 23 36 37 27 38 28 39 40 41 42 29 43 29 44 45 1.7765 1.7735 1.3837 1.4119 1.2265 1.4374 1.4132 1.4006 1.4333 1.413 1.4801 1.3965 1.5017 1.4117 1.4809 1.3879 1.4012 1.4075 1.417 1.3471 1.4913 1.4734 1.3895 1.0858 1.0868 1.3859 1.0867 1.0888 1.4109 1.3932 1.3931 1.3994 1.086 1.3884 1.0888 1.3824 1.0861 1.0853 1.3949 1.0872 1.3949 1.0872 1.0948 1.0962 1.0928 1.3949 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 5 5 6 4 4 7 4 4 11 5 5 10 4 4 13 1 1 5 7 7 18 2 2 6 11 11 13 3 3 8 7 7 15 8 8 14 6 6 17 9 9 16 1 1 10 12 12 24 10 10 22 18 18 23 20 20 23 21 21 22 19 19 27 19 19 28 2 2 2 40 40 41 24 24 29 25 25 29 27 27 28 1 2 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 26 26 26 27 27 27 28 28 28 29 29 29 18 26 6 8 8 7 9 9 11 16 16 10 14 14 13 15 15 5 17 17 18 20 20 6 12 12 13 19 19 8 12 12 15 30 30 14 31 31 17 32 32 16 33 33 10 21 21 24 25 25 22 34 34 23 35 35 23 36 36 22 37 37 27 38 38 28 39 39 40 41 42 41 42 42 29 43 43 29 44 44 28 45 45 103.2634 110.5316 121.2526 119.4352 119.3115 119.8694 116.9495 123.1802 120.5558 119.3383 120.1058 122.5999 117.3161 120.0801 121.0214 120.8893 118.0867 124.039 114.7816 121.1411 122.4453 121.7736 115.7725 114.8327 123.5062 121.661 119.3781 122.0236 118.5982 120.8272 121.1137 118.059 122.5899 122.041 115.3691 119.8152 121.6834 118.5002 120.404 122.1372 117.4587 120.877 121.0206 118.1017 123.7278 115.1007 121.17 119.9293 119.8299 120.2408 122.8745 121.8671 115.2551 121.1786 120.7706 118.0501 119.9303 119.8998 120.1696 119.059 120.4183 120.5209 119.8763 120.9404 119.1832 119.8788 120.9926 119.1274 107.8168 113.4805 111.139 107.4617 107.1398 109.5257 120.004 120.0057 119.9903 120.006 119.9952 119.9987 119.994 120.0072 119.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 26 26 11 11 11 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 16 16 4 4 11 11 5 5 14 14 5 5 10 10 4 4 15 15 4 4 13 13 1 1 5 5 7 7 20 20 7 7 18 18 2 2 6 6 11 11 19 19 11 11 13 13 7 7 30 30 6 6 32 32 1 1 10 10 12 12 25 25 12 12 24 24 10 10 34 34 18 18 35 35 20 20 36 36 19 19 38 38 19 19 39 39 24 24 43 43 25 25 44 44 1 1 1 1 2 2 2 2 2 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 9 9 18 18 11 11 26 26 26 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 16 16 16 16 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 19 19 19 19 15 15 15 15 17 17 17 17 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 17 10 21 6 12 40 41 42 7 9 7 9 11 16 11 16 13 15 13 15 10 14 10 14 1 17 1 17 2 12 2 12 17 32 17 32 18 20 18 20 15 30 15 30 3 12 3 12 14 31 14 31 16 33 16 33 1 21 1 21 22 34 22 34 13 19 13 19 3 8 3 8 24 25 24 25 8 31 8 31 9 33 9 33 23 35 23 35 27 38 27 38 28 39 28 39 23 36 23 36 22 37 22 37 21 37 21 37 29 43 29 43 29 44 29 44 28 45 28 45 27 45 27 45 8.2663 -173.9682 -5.8086 173.7589 -89.9924 90.0826 161.731 42.8329 -81.1302 -178.2243 2.1174 2.0923 -177.566 179.3029 -0.8135 -1.0133 178.8703 179.7481 0.3529 0.0584 -179.3367 175.8542 -3.428 -4.5098 176.2081 175.6363 -1.9934 -4.0096 178.3607 -178.8241 1.1024 1.2932 -178.7803 -0.6955 179.3879 179.1887 -0.7279 7.0451 -171.8459 -173.6919 7.417 2.4994 -177.4399 -176.8018 3.259 -179.2844 0.8253 0.1272 -179.763 -1.3547 179.0454 179.2328 -0.3671 -177.2595 2.439 0.5771 -179.7243 -0.7994 179.6583 178.1537 -1.3886 -179.7858 0.916 1.2534 -178.0448 179.7389 -0.1378 -0.1811 179.9422 179.3616 -0.7485 -0.7574 179.1325 90.0005 -90.0982 -89.8771 90.0241 -0.125 179.4876 179.818 -0.5694 0.8281 -178.879 -179.2515 1.0414 -178.9208 0.7532 0.6588 -179.6672 179.8953 -0.0445 -0.0055 -179.9454 -179.896 -0.2861 0.005 179.6149 -0.3446 179.8509 178.9964 -0.8081 0.3187 179.838 -179.3639 0.1554 -0.4713 -179.99 179.3327 -0.186 0.0057 -179.9808 179.9466 -0.0399 -0.0047 179.9121 -179.6218 0.2949 -0.0054 -179.9718 179.9811 0.0147 0.0048 179.9713 -179.9119 0.0546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 270 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 45 45 45 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= 22155 NPrTT= 114182 LenC2= 17894 LenP2D= 55476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.11D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00255 0.00699 0.00883 0.01163 0.01361 0.01511 0.01602 0.01633 0.01699 0.01725 0.01756 0.01780 0.01822 0.01942 0.01953 0.01995 0.02012 0.02025 0.02079 0.02099 0.02142 0.02151 0.02153 0.02157 0.02159 0.02160 0.02165 0.02179 0.02193 0.02202 0.02219 0.02221 0.02235 0.02244 0.02272 0.02287 0.02737 0.03520 0.04524 0.10367 0.10883 0.13630 0.14896 0.15854 0.15990 0.15998 0.16000 0.16000 0.16001 0.16003 0.16008 0.16016 0.16020 0.16058 0.16141 0.16266 0.17049 0.21150 0.21834 0.22002 0.22023 0.22227 0.22611 0.22681 0.22858 0.23898 0.24008 0.24575 0.24743 0.24936 0.24966 0.25010 0.25036 0.25200 0.25298 0.26219 0.27794 0.27946 0.28729 0.31265 0.33232 0.33833 0.34196 0.34326 0.34452 0.34718 0.34948 0.34956 0.35000 0.35184 0.35199 0.35204 0.35268 0.35270 0.35276 0.35280 0.35294 0.35363 0.35655 0.36486 0.37024 0.37709 0.38353 0.39536 0.40008 0.40583 0.41451 0.41739 0.42253 0.43025 0.43737 0.44290 0.44671 0.45049 0.45539 0.45973 0.46441 0.46541 0.46580 0.46718 0.47116 0.47460 0.47790 0.49947 0.51920 0.53559 0.59500 0.83432 RFO step: Lambda=-1.99697540D-08. 1 2 0.00101094 0.00000083 0.00000225 0.00000217 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 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 3.41913 3.42711 2.64879 2.79277 2.42410 2.74732 2.71896 2.70403 2.74567 2.72029 2.77002 2.66137 2.81465 2.67808 2.82161 2.65372 2.65804 2.69467 2.70425 2.64013 2.80199 2.81825 2.65851 2.06211 2.06851 2.66337 2.06380 2.06909 2.67798 2.68987 2.68450 2.65239 2.06324 2.65437 2.07045 2.67586 2.06883 2.06868 2.66741 2.07152 2.66841 2.06549 2.08218 2.08599 2.08244 2.67358 2.07127 2.67298 2.07089 2.07110 1.79818 2.10034 2.11228 2.09816 2.07259 2.08822 2.03515 2.15980 2.08572 2.08541 2.11206 2.14607 2.05020 2.08691 2.12746 2.07881 2.07675 2.15299 2.00531 2.12484 2.15189 2.11307 2.01822 1.95362 2.17837 2.15117 2.06698 2.15432 2.05838 2.09606 2.13102 2.05589 2.13861 2.09753 2.04704 2.11226 2.05619 2.11473 2.10353 2.07814 2.10148 2.10482 2.08841 2.08995 2.15587 1.99423 2.13308 2.08699 2.12641 2.06814 2.14123 2.08929 2.05266 2.09974 2.08550 2.09794 2.09582 2.08873 2.09864 2.07822 2.09648 2.10848 2.11001 2.07992 2.09312 2.10445 2.08239 2.09626 1.82993 1.93182 1.93386 1.92967 1.92901 1.90874 2.09611 2.09010 2.09695 2.10252 2.08665 2.09397 2.08494 2.09890 2.09930 -0.05417 3.09692 0.03015 -3.11114 -2.49081 0.65833 2.54008 0.45894 -1.66170 3.11913 -0.01699 -0.00332 -3.13944 3.13744 -0.00424 -0.02303 3.11847 -3.12993 -0.00800 0.03038 -3.13087 -3.12354 0.01350 0.01217 -3.13397 -3.10820 0.02326 0.03911 -3.11261 3.09118 -0.05783 -0.05033 3.08385 0.02042 -3.13078 -3.12127 0.01072 -0.03850 3.10206 3.10773 -0.03489 -0.01308 3.12573 3.12412 -0.02026 -3.12691 0.03668 0.03432 -3.08527 0.00890 -3.13066 3.13140 -0.00815 3.12412 -0.01793 -0.00814 3.13300 0.01067 -3.13126 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-0.00034 0.00036 0.00036 0.00033 0.00002 0.00003 0.00005 0.00006 0.00000 0.00005 -0.00003 0.00002 0.00009 0.00009 0.00012 0.00012 -0.00018 -0.00018 -0.00019 -0.00019 -0.00016 -0.00011 -0.00015 -0.00009 -0.00002 -0.00009 -0.00007 -0.00014 -0.00006 -0.00002 -0.00001 0.00003 0.00031 0.00040 0.00031 0.00041 0.00018 0.00020 0.00017 0.00020 -0.00016 -0.00010 -0.00016 -0.00010 -0.00010 -0.00005 -0.00010 -0.00005 0.00015 0.00011 0.00010 0.00006 -0.00008 -0.00008 -0.00017 -0.00017 0.00005 0.00008 0.00014 0.00017 0.00002 0.00002 0.00010 0.00010 0.00005 -0.00001 0.00005 -0.00001 0.00028 0.00021 0.00029 0.00021 -0.00003 -0.00009 -0.00006 -0.00011 -0.00001 0.00002 -0.00005 -0.00002 0.00008 0.00006 0.00008 0.00006 0.00000 -0.00001 0.00007 0.00006 0.00001 -0.00002 -0.00006 -0.00010 -0.00002 0.00000 -0.00004 -0.00002 0.00005 0.00001 0.00007 0.00003 -0.00008 -0.00003 -0.00011 -0.00006 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00004 -0.00005 -0.00001 -0.00003 0.00000 0.00006 0.00002 0.00005 0.00001 0.00003 0.00002 -0.00005 -0.00010 -0.00004 0.00002 -0.00001 -0.00004 -0.00002 -0.00002 0.00013 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00010 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00011 0.00018 -0.00007 0.00001 0.00015 -0.00017 0.00002 -0.00006 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00003 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00016 -0.00001 0.00020 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00068 0.00053 -0.00041 -0.00046 -0.00119 -0.00114 0.00293 0.00303 0.00292 0.00013 0.00014 0.00013 0.00014 -0.00007 -0.00001 -0.00007 -0.00001 0.00010 0.00011 0.00010 0.00012 -0.00042 -0.00031 -0.00043 -0.00032 -0.00034 -0.00019 -0.00034 -0.00018 0.00003 -0.00001 -0.00003 -0.00008 -0.00009 -0.00004 -0.00002 0.00003 0.00072 0.00087 0.00061 0.00075 0.00026 0.00032 0.00037 0.00042 -0.00008 -0.00005 -0.00009 -0.00006 -0.00018 -0.00010 -0.00017 -0.00009 0.00024 0.00021 0.00010 0.00007 -0.00021 -0.00016 -0.00034 -0.00030 0.00012 0.00021 0.00026 0.00035 0.00001 0.00011 0.00006 0.00017 -0.00001 -0.00004 -0.00009 -0.00012 0.00084 0.00078 0.00093 0.00087 -0.00001 -0.00009 -0.00007 -0.00014 0.00005 0.00008 -0.00001 0.00002 0.00017 0.00012 0.00013 0.00008 0.00004 0.00005 0.00009 0.00011 -0.00001 -0.00005 -0.00007 -0.00011 -0.00004 0.00000 -0.00013 -0.00009 0.00010 0.00000 0.00015 0.00006 -0.00014 -0.00004 -0.00018 -0.00009 -0.00003 -0.00006 -0.00005 -0.00008 -0.00001 -0.00001 0.00003 0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00007 0.00004 0.00007 0.00004 3.41916 3.42713 2.64874 2.79267 2.42406 2.74734 2.71895 2.70399 2.74565 2.72027 2.77014 2.66135 2.81463 2.67808 2.82158 2.65372 2.65802 2.69465 2.70425 2.64009 2.80201 2.81828 2.65850 2.06212 2.06851 2.66339 2.06379 2.06908 2.67797 2.68983 2.68447 2.65239 2.06324 2.65437 2.07044 2.67585 2.06882 2.06867 2.66744 2.07151 2.66840 2.06549 2.08214 2.08600 2.08246 2.67355 2.07126 2.67300 2.07088 2.07110 1.79818 2.10044 2.11229 2.09814 2.07260 2.08822 2.03516 2.15979 2.08574 2.08538 2.11206 2.14610 2.05021 2.08688 2.12743 2.07884 2.07675 2.15301 2.00530 2.12484 2.15191 2.11304 2.01824 1.95350 2.17855 2.15110 2.06700 2.15447 2.05821 2.09608 2.13096 2.05592 2.13861 2.09752 2.04705 2.11225 2.05621 2.11472 2.10355 2.07817 2.10142 2.10482 2.08843 2.08994 2.15586 1.99423 2.13309 2.08698 2.12638 2.06818 2.14121 2.08930 2.05267 2.09973 2.08552 2.09793 2.09582 2.08873 2.09863 2.07822 2.09648 2.10847 2.11000 2.07993 2.09313 2.10444 2.08239 2.09626 1.82977 1.93180 1.93407 1.92967 1.92899 1.90873 2.09609 2.09011 2.09695 2.10250 2.08669 2.09395 2.08496 2.09890 2.09928 -0.05350 3.09745 0.02974 -3.11159 -2.49200 0.65719 2.54301 0.46196 -1.65878 3.11926 -0.01685 -0.00318 -3.13929 3.13736 -0.00425 -0.02310 3.11847 -3.12983 -0.00788 0.03049 -3.13076 -3.12396 0.01319 0.01174 -3.13430 -3.10854 0.02307 0.03878 -3.11280 3.09121 -0.05784 -0.05036 3.08378 0.02032 -3.13082 -3.12129 0.01075 -0.03778 3.10292 3.10834 -0.03414 -0.01282 3.12604 3.12449 -0.01984 -3.12699 0.03664 0.03423 -3.08533 0.00872 -3.13076 3.13124 -0.00824 3.12437 -0.01772 -0.00803 3.13307 0.01046 -3.13142 -3.13029 0.01102 3.13297 -0.01242 -0.00945 3.12835 -3.02442 0.20906 0.12560 -2.92410 3.05193 -0.11217 -0.17643 2.94266 0.83144 -2.37271 -2.21870 0.86034 0.00188 3.14129 -3.13705 0.00236 -0.01450 3.12758 3.13677 -0.00433 3.13642 -0.00222 -0.00492 3.13963 3.09661 -0.02765 0.01548 -3.10877 -3.10182 0.02531 -0.02213 3.10499 0.00169 -3.14138 -3.13618 0.00393 -0.00345 -3.14109 3.13517 -0.00247 0.00501 -3.14056 -3.13509 0.00253 -0.00033 -3.13347 3.12380 -0.00934 0.01376 -3.13828 -3.11325 0.01790 -0.00844 -3.14017 3.12467 -0.00707 0.00178 3.13351 -3.12932 0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000006 0.005004 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.619801e-08 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 14 14 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 26 27 27 28 28 29 9 18 11 26 13 5 6 8 7 9 11 16 10 14 13 15 17 18 20 12 13 19 15 30 31 17 32 33 21 24 25 22 34 23 35 23 36 37 27 38 28 39 40 41 42 29 43 29 44 45 1.8093 1.8135 1.4017 1.4779 1.2828 1.4538 1.4388 1.4309 1.4529 1.4395 1.4658 1.4083 1.4895 1.4172 1.4931 1.4043 1.4066 1.426 1.431 1.3971 1.4827 1.4914 1.4068 1.0912 1.0946 1.4094 1.0921 1.0949 1.4171 1.4234 1.4206 1.4036 1.0918 1.4046 1.0956 1.416 1.0948 1.0947 1.4115 1.0962 1.4121 1.093 1.1018 1.1039 1.102 1.4148 1.0961 1.4145 1.0959 1.096 -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 9 11 5 5 6 4 4 7 4 4 11 5 5 10 4 4 13 1 1 5 7 7 18 2 2 6 11 11 13 3 3 8 7 7 15 8 8 14 6 6 17 9 9 16 1 1 10 12 12 24 10 10 22 18 18 23 20 20 23 21 21 22 19 19 27 19 19 28 2 2 2 40 40 41 24 24 29 25 25 29 27 27 28 1 2 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 26 26 26 27 27 27 28 28 28 29 29 29 18 26 6 8 8 7 9 9 11 16 16 10 14 14 13 15 15 5 17 17 18 20 20 6 12 12 13 19 19 8 12 12 15 30 30 14 31 31 17 32 32 16 33 33 10 21 21 24 25 25 22 34 34 23 35 35 23 36 36 22 37 37 27 38 38 28 39 39 40 41 42 41 42 42 29 43 43 29 44 44 28 45 45 103.0281 120.3407 121.0249 120.2158 118.7504 119.646 116.6057 123.7475 119.5028 119.4849 121.0122 122.9609 117.4675 119.571 121.8944 119.1072 118.989 123.3574 114.8959 121.7444 123.2941 121.0702 115.6357 111.9339 124.8115 123.2531 118.4294 123.4335 117.9365 120.0953 122.0986 117.7936 122.5335 120.1794 117.287 121.0237 117.811 121.1651 120.5232 119.0686 120.4058 120.5975 119.6572 119.7453 123.5225 114.261 122.2166 119.5758 121.8344 118.4957 122.6834 119.7072 117.609 120.3063 119.4904 120.2031 120.0815 119.6755 120.243 119.0732 120.1195 120.8069 120.8949 119.1705 119.9272 120.5762 119.3119 120.1067 104.8473 110.685 110.8023 110.5618 110.5239 109.3628 120.0983 119.7537 120.1462 120.4655 119.556 119.9757 119.4582 120.2582 120.2812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 9 9 26 26 11 11 11 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 16 16 4 4 11 11 5 5 14 14 5 5 10 10 4 4 15 15 4 4 13 13 1 1 5 5 7 7 20 20 7 7 18 18 2 2 6 6 11 11 19 19 11 11 13 13 7 7 30 30 6 6 32 32 1 1 10 10 12 12 25 25 12 12 24 24 10 10 34 34 18 18 35 35 20 20 36 36 19 19 38 38 19 19 39 39 24 24 43 43 25 25 44 1 1 1 1 2 2 2 2 2 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 9 9 18 18 11 11 26 26 26 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 16 16 16 16 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 12 12 12 12 13 13 13 13 19 19 19 19 15 15 15 15 17 17 17 17 21 21 21 21 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 17 10 21 6 12 40 41 42 7 9 7 9 11 16 11 16 13 15 13 15 10 14 10 14 1 17 1 17 2 12 2 12 17 32 17 32 18 20 18 20 15 30 15 30 3 12 3 12 14 31 14 31 16 33 16 33 1 21 1 21 22 34 22 34 13 19 13 19 3 8 3 8 24 25 24 25 8 31 8 31 9 33 9 33 23 35 23 35 27 38 27 38 28 39 28 39 23 36 23 36 22 37 22 37 21 37 21 37 29 43 29 43 29 44 29 44 28 45 28 45 27 45 27 -3.104 177.4405 1.7275 -178.255 -142.7131 37.7194 145.5357 26.2951 -95.2083 178.7128 -0.9737 -0.19 -179.8766 179.7619 -0.2432 -1.3195 178.6754 -179.3316 -0.4582 1.7408 -179.3859 -178.9656 0.7736 0.6974 -179.5634 -178.0865 1.3327 2.2411 -178.3397 177.1114 -3.3132 -2.8835 176.6919 1.1697 -179.3805 -178.8354 0.6144 -2.2061 177.7347 178.06 -1.9993 -0.7493 179.0909 178.9991 -1.1607 -179.159 2.1019 1.9663 -176.7728 0.5098 -179.3734 179.4163 -0.4669 178.9991 -1.0273 -0.4661 179.5075 0.6111 -179.4078 -179.3326 0.6485 179.4989 -0.7237 -0.556 179.2214 -173.2869 11.9719 7.1928 -167.5484 174.8632 -6.4245 -10.1035 168.6087 47.5898 -135.991 -127.1756 49.2436 0.1087 179.988 -179.7358 0.1435 -0.8334 179.1929 179.7242 -0.2495 179.6935 -0.134 -0.2892 179.8833 177.4204 -1.5871 0.8817 -178.1258 -177.7202 1.4528 -1.2636 177.9094 0.0996 -179.9879 -179.6822 0.2303 -0.2029 -179.9711 179.6233 -0.1448 0.2951 -179.9384 -179.6168 0.1497 -0.0168 -179.5308 178.9833 -0.5307 0.7887 -179.81 -178.3778 1.0236 -0.4806 -179.9173 179.0315 -0.4053 0.098 179.5346 -179.3009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.3419999999997 AuxInfo=1/0/N:26,29,27,28,22,23,24,25,20,21,14,15,16,17,19,10,7,8,6,18,9,12,4,5,13,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:45SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s5;s7;s2s6;s11;s3s8s12;s7;s8s14;s6;s9s16;s1s10;s12;s10;s18;s20;s21s22;s19;s19;s2;s24;s25;s27s28;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.718641 0.000000 7.624206 4.770242 0.000000 4.114255 3.720201 3.618587 0.000000 2.821846 4.897115 4.808007 1.437402 0.000000 4.580943 2.413605 4.082239 1.413169 2.484127 0.000000 3.204763 6.176913 5.038418 2.484431 1.433262 3.784893 0.000000 5.269592 4.228998 2.357734 1.400635 2.450858 2.428337 2.839976 0.000000 1.776533 5.028088 6.030244 2.429732 1.412985 2.811783 2.503481 3.714274 0.000000 2.810484 7.468573 6.498423 3.879537 2.574617 5.056585 1.501720 4.339888 3.018296 0.000000 6.059438 1.383720 3.564751 2.512825 3.839596 1.480071 4.996390 2.851877 4.291819 6.374426 0.000000 6.897585 2.405725 2.370365 2.906537 4.343866 2.469521 5.216428 2.548435 5.132372 6.692931 1.347143 0.000000 6.601364 3.754844 1.226523 2.508515 3.820097 2.855882 4.320166 1.480876 4.937686 5.819000 2.451494 1.491288 0.000000 4.612256 6.427749 4.157124 2.797957 2.429837 4.210801 1.411690 2.403048 3.752241 2.524504 5.105818 4.951339 3.743813 0.000000 5.474653 5.616851 2.768133 2.425681 2.820207 3.706739 2.456965 1.387882 4.230459 3.818572 4.238762 3.807289 2.460587 1.389508 0.000000 4.001483 2.762228 5.478494 2.425110 2.843224 1.396504 4.275906 3.700316 2.424272 5.258168 2.492863 3.725971 4.252170 5.061812 4.850397 0.000000 2.684422 4.147884 6.300636 2.790577 2.451029 2.414519 3.780371 4.190892 1.401172 4.417847 3.767773 4.882645 5.104427 4.878362 5.054771 1.385889 0.000000 1.773543 7.727675 7.549113 4.468470 3.032695 5.377867 2.550366 5.259513 2.783391 1.407545 6.815182 7.374281 6.723029 3.817775 5.004079 5.205481 4.079582 0.000000 8.348475 2.893852 2.840831 4.379433 5.816819 3.838707 6.649185 3.889988 6.577521 8.136349 2.467919 1.473373 2.549164 6.261370 5.009199 4.960500 6.216705 8.846217 0.000000 4.076420 8.705478 7.106654 5.027973 3.861315 6.305337 2.550326 5.196817 4.430705 1.417026 7.535066 7.684257 6.628851 2.959640 4.343870 6.625663 5.827716 2.392401 9.076181 0.000000 2.694303 9.091761 8.882156 5.877522 4.442544 6.767316 3.845448 6.628474 4.091631 2.455142 8.214263 8.782386 8.100980 4.977595 6.257011 6.502841 5.286793 1.410940 10.253653 2.754963 0.000000 4.557559 9.930085 8.505184 6.310833 5.044746 7.521365 3.849324 6.576207 5.350463 2.473648 8.815308 9.038786 8.018767 4.357290 5.742167 7.683138 6.726226 2.790262 10.446397 1.399382 2.388083 0.000000 4.013894 10.104630 9.307042 6.671940 5.282883 7.722929 4.359887 7.195794 5.216896 2.858301 9.117092 9.529745 8.673000 5.201573 6.571449 7.633148 6.501297 2.438557 10.981471 2.408253 1.388359 1.382389 0.000000 9.132599 3.543096 3.494795 5.211276 6.616449 4.666804 7.413932 4.702975 7.366396 8.875201 3.327656 2.482003 3.387237 6.995971 5.743152 5.718079 6.979110 9.603113 1.393245 9.762178 10.991401 11.123814 11.687496 0.000000 9.097360 3.545336 3.486254 5.219051 6.627215 4.664894 7.442784 4.712246 7.357890 8.928519 3.326872 2.480630 3.386971 7.015788 5.753284 5.705823 6.962305 9.628644 1.393095 9.866594 11.035194 11.237067 11.771233 2.415963 0.000000 7.106985 1.411886 5.387245 4.390577 5.483819 3.131202 6.769587 4.911944 5.510786 8.027742 2.297496 3.145170 4.437540 7.046086 6.260212 3.277517 4.565273 8.213121 3.445535 9.297650 9.557729 10.498313 10.616533 4.353727 3.548185 0.000000 10.501846 4.577142 4.523407 6.576765 7.992678 5.991501 8.774535 6.018858 8.730794 10.245232 4.589488 3.761986 4.631544 8.293131 6.995848 6.985421 8.286951 10.989048 2.413084 11.104627 12.379881 12.475238 13.065929 1.394883 2.789695 5.174489 0.000000 10.471215 4.578864 4.516811 6.582924 8.001590 5.990008 8.798926 6.026103 8.723615 10.291453 4.588912 3.761074 4.631348 8.309855 7.004168 6.975386 8.272799 11.011363 2.412986 11.196528 12.418777 12.576324 13.140883 2.789673 1.394885 4.517760 2.415863 0.000000 11.109039 5.015654 4.955407 7.165433 8.602784 6.553570 9.392602 6.582214 9.335227 10.887538 5.104539 4.259787 5.141983 8.878754 7.548529 7.535015 8.862271 11.630803 2.786415 11.762027 13.037269 13.147073 13.739093 2.416040 2.416028 5.244347 1.394863 1.394819 0.000000 5.277250 7.479500 4.743425 3.881236 3.436411 5.293187 2.190472 3.354278 4.675687 2.767198 6.139343 5.874589 4.558766 1.085786 2.098207 6.137018 5.882437 4.164814 7.107073 2.648206 5.104533 3.971154 5.035528 7.801664 7.819277 8.084383 9.051787 9.066974 9.623318 0.000000 6.525760 6.251751 2.478266 3.419528 3.906438 4.592323 3.423353 2.166035 5.316878 4.657641 4.872508 4.164646 2.683184 2.133759 1.086776 5.823184 6.117300 5.931259 5.133719 4.935184 7.111219 6.303802 7.274949 5.790721 5.794792 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9.610477 8.754128 5.207790 6.597580 7.722613 6.578672 2.447481 11.059424 2.442844 1.404631 1.416004 0.000000 8.973663 3.166479 4.062021 5.196278 6.594507 4.466221 7.530611 4.878015 7.202347 8.972151 3.119031 2.519087 3.681332 7.247968 6.049711 5.386211 6.695056 9.606468 1.423419 9.973673 11.011042 11.323235 11.805256 0.000000 9.490747 4.207670 2.915385 5.368399 6.803817 5.022046 7.473034 4.590241 7.702347 8.959918 3.728620 2.545019 3.118395 6.876868 5.516764 6.218677 7.456088 9.822743 1.420574 9.765828 11.225413 11.163339 11.842818 2.444092 0.000000 8.035864 1.477871 5.318027 4.905067 6.147257 3.674555 7.385545 5.199438 6.318828 8.703215 2.498321 3.050511 4.456509 7.518164 6.574789 4.043124 5.429033 9.032324 3.030755 9.906940 10.403805 11.164691 11.398099 3.166547 3.847307 0.000000 10.380621 4.378361 4.986508 6.587344 7.992096 5.869879 8.884319 6.170009 8.612660 10.334905 4.494733 3.821965 4.869443 8.514562 7.259406 6.751353 8.078069 11.002040 2.466141 11.291787 12.404830 12.652355 13.174630 1.411532 2.826245 4.039885 0.000000 10.830174 5.176538 4.108145 6.723346 8.165499 6.300977 8.836487 5.945530 9.034019 10.325388 4.934057 3.836683 4.459123 8.202731 6.823343 7.429743 8.717193 11.191892 2.460229 11.110478 12.596221 12.511366 13.209672 2.818323 1.412062 4.585743 2.443511 0.000000 11.238744 5.254283 5.012558 7.252843 8.694911 6.665213 9.474646 6.629383 9.443901 10.956438 5.251528 4.342277 5.191828 8.945209 7.602500 7.666428 8.997784 11.735330 2.851908 11.818667 13.145368 13.208232 13.833355 2.448885 2.453580 4.674117 1.414797 1.414482 0.000000 5.315326 7.522605 4.829046 3.916024 3.454225 5.354102 2.180367 3.412356 4.716976 2.723744 6.179554 5.934412 4.636202 1.091224 2.139509 6.197667 5.934373 4.147174 7.168658 2.561367 5.088129 3.889196 4.994233 8.136517 7.625678 8.549882 9.349242 8.910646 9.703717 0.000000 6.616371 6.251131 2.447455 3.426166 3.940372 4.613310 3.467794 2.145816 5.376775 4.696082 4.853714 4.131532 2.660181 2.184299 1.094610 5.859908 6.173467 5.994343 5.098848 4.960841 7.184824 6.332750 7.336906 6.171315 5.339467 7.034252 7.245784 6.554344 7.419725 2.473783 0.000000 4.893724 2.333329 6.203624 3.446451 3.973464 2.161174 5.425609 4.627972 3.435982 6.383687 2.711043 4.104858 4.935579 6.182797 5.866838 1.092113 2.176503 6.262950 5.121439 7.777128 7.516986 8.816446 8.709158 5.280506 6.333401 3.541606 6.558281 7.428629 7.533019 7.265301 6.767890 0.000000 2.796504 4.751678 7.512592 3.927607 3.471932 3.435056 4.716179 5.358095 2.168269 5.110820 4.671425 5.926617 6.255413 5.917415 6.185002 2.171750 1.094914 4.494875 7.199084 6.531552 5.515432 7.274427 6.843579 7.483417 8.381145 5.989342 8.831295 9.601468 9.808772 6.870452 7.253031 2.505391 0.000000 5.039353 8.854713 6.657249 5.144858 4.209102 6.541446 2.760308 5.015969 5.093238 2.188257 7.595782 7.562937 6.363656 2.575353 3.898425 7.088184 6.471031 3.419536 8.878519 1.091818 3.893324 2.140678 3.416001 9.801634 9.403727 9.963809 11.063745 10.715167 11.487543 1.847952 4.318038 8.179635 7.220223 0.000000 2.790794 9.488402 9.827610 6.561306 5.115186 7.303789 4.740990 7.482048 4.489401 3.470793 8.761658 9.494025 8.945588 5.968158 7.209909 6.841430 5.507801 2.176538 10.964043 3.897647 1.095632 3.429581 2.172970 11.563687 11.914825 10.776012 12.966208 13.280653 13.771991 6.137270 8.144605 7.679291 5.451900 4.988936 0.000000 5.710321 10.887761 9.101508 7.220097 6.022551 8.517962 4.708309 7.338743 6.468928 3.469315 9.726661 9.861099 8.744773 4.947494 6.318401 8.780460 7.864631 3.902530 11.226194 2.165661 3.427239 1.094776 2.182929 12.092784 11.813090 12.061766 13.389292 13.139584 13.881901 4.297049 6.767752 9.844156 8.361483 2.451637 4.341173 0.000000 4.890943 11.185039 10.478267 7.806213 6.393053 8.854598 5.470054 8.358949 6.264856 3.980836 10.239950 10.700983 9.848054 6.275914 7.672488 8.709997 7.512141 3.440108 12.151469 3.438945 2.171300 2.188876 1.094696 12.885115 12.936821 12.441222 14.255826 14.304022 14.925204 5.997705 8.382616 9.667891 7.680783 4.320008 2.505132 2.528060 0.000000 8.396423 2.805350 4.534556 4.917554 6.222279 4.070657 7.252507 4.850638 6.677577 8.633037 2.891613 2.715342 3.915149 7.139036 6.075225 4.813032 6.085273 9.147356 2.179183 9.710504 10.530321 11.014891 11.395403 1.096199 3.436462 3.186211 2.176692 3.914379 3.441514 8.074964 6.351948 4.651973 6.803056 9.638524 11.015907 11.834450 12.456509 0.000000 9.355875 4.640215 2.521738 5.239292 6.614213 5.096428 7.149569 4.326353 7.608288 8.614153 3.974868 2.760363 2.923228 6.457341 5.098001 6.353761 7.497759 9.550497 2.175544 9.331269 10.928860 10.724672 11.468216 3.434861 1.093010 4.319171 3.919004 2.176456 3.442993 7.137639 4.833466 6.588235 8.464206 8.909894 11.665616 11.325024 12.555152 4.339288 0.000000 8.191765 2.057348 6.345692 5.524008 6.624993 4.199512 7.937972 6.012723 6.578737 9.165343 3.288542 4.064919 5.426107 8.220789 7.389982 4.221434 5.529014 9.346322 4.132100 10.428136 10.671323 11.625051 11.743530 4.169625 4.899491 1.101841 4.939901 5.562276 5.585691 9.274026 7.930371 3.500883 5.907545 10.575397 10.945419 12.563115 12.754123 4.069454 5.324303 0.000000 8.184267 2.134266 4.840151 4.835765 6.114692 3.809526 7.236553 4.934902 6.449174 8.583859 2.631496 2.865506 4.105354 7.240168 6.234802 4.392646 5.723628 9.025080 2.862658 9.706405 10.401702 10.989977 11.314210 3.437046 3.346684 1.103857 4.274554 4.194546 4.602621 8.224407 6.604776 4.092237 6.379213 9.684348 10.844610 11.837908 12.367328 3.737157 3.592288 1.812983 0.000000 8.862597 2.134297 5.480950 5.570740 6.881464 4.390614 8.081041 5.712250 7.123489 9.443358 3.064829 3.306689 4.772058 8.111765 7.070835 4.846461 6.253434 9.827721 2.800462 10.617749 11.214484 11.905452 12.185872 2.532899 3.572647 1.101979 3.137226 4.015878 3.835787 9.119764 7.425979 4.333074 6.820976 10.620475 11.609346 12.781564 13.240619 2.651835 4.279802 1.811023 1.799852 0.000000 10.898181 4.903176 5.952248 7.297237 8.652691 6.502117 9.592986 6.989888 9.171950 11.009600 5.187848 4.692528 5.775850 9.295625 8.092948 7.246340 8.557144 11.605355 3.455205 12.001872 12.991334 13.337356 13.803851 2.174714 3.922217 4.610555 1.096067 3.439455 2.181874 10.142173 8.121737 6.957893 9.231785 11.817696 13.503989 14.096241 14.871798 2.502387 5.014864 5.378561 5.036680 3.613683 0.000000 11.652856 6.132808 4.609295 7.517009 8.938618 7.185772 9.517057 6.637524 9.868942 10.996778 5.856326 4.715445 5.155320 8.785920 7.390451 8.345424 9.610045 11.926783 3.448663 11.700323 13.317866 13.101997 13.866503 3.914159 2.172891 5.442568 3.438193 1.095866 2.179593 9.417129 7.002571 8.371506 10.512470 11.235263 14.039882 13.675374 14.957138 5.010167 2.500960 6.366968 4.914187 4.921977 4.347995 0.000000 12.319394 6.246992 5.992443 8.344777 9.784423 7.746059 10.550814 7.702474 10.527016 12.032029 6.326286 5.438149 6.256104 9.990401 8.636441 8.715419 10.057030 12.820053 3.947885 12.873794 14.228348 14.264970 14.906991 3.443093 3.446696 5.572327 2.183002 2.182964 1.095979 10.719658 8.398167 8.533252 10.844912 12.517774 14.855663 14.921214 15.998256 4.348148 4.348397 6.400776 5.523474 4.657447 2.517522 2.514657 0.000000 0.4371913 0.0795768 0.0689609 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= 308 309 310 310 310 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 22155 NPrTT= 114182 LenC2= 17781 LenP2D= 54966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.16D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 308 308 308 308 310 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1546.73994260020 -1545.85217052488 0.887772075318 -1546.47113218390 -0.618961659022 -1545.35582149582 1.115310688085 -1547.17455506670 -1.818733570882 -1547.12428347602 0.050271590680 -1547.25960446095 -0.135320984928 -1547.26963163424 -0.010027173297 -1547.27003240623 -0.000400771989 -1547.27029758577 -0.000265179539 -1547.27034903882 -0.000051453047 -1547.27036484444 -0.000015805623 -1547.27036472189 0.000000122551 -1547.27036107373 0.000003648163 -1547.27035189201 0.000009181718 -1547.27061474835 -0.000262856344 -1547.27066023014 -0.000045481789 -1547.27066003514 0.000000195001 -1547.27066024186 -0.000000206724 -1547.27066025617 -0.000000014308 -1547.27066025685 -0.000000000679 -1547.27066025693 -0.000000000075 -1547.27066025700 -0.000000000076 -1547.27066025703 -0.000000000030 -1547.27066026 24 1.542138413920e+03 -8.902962629772e+03 3.172133535359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 939524096 MDV= 939300667 LenX= 939300667 LenY= 939191326 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. 1.71986314e+00 -9.22079850e-01 -4.41822592e-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 16 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006350960 -0.017521973 -0.001287524 -0.001614112 0.001387942 0.025651620 -0.029281676 0.065712578 -0.006879936 0.009321007 -0.002452036 -0.000065887 0.002102843 0.004591622 0.000012383 -0.021208845 -0.009802800 0.002113426 0.015013080 0.008589654 -0.000977635 -0.017280554 0.009744665 -0.000343694 -0.001514994 -0.014300101 0.001544658 -0.018316280 0.007343445 -0.000258909 0.042010475 -0.006597345 0.004845504 -0.000443804 0.021802333 -0.000840676 0.013110150 -0.054662217 0.007107730 0.013364847 0.002706217 0.000416681 0.003443692 0.005109207 -0.000942007 -0.008707083 -0.004349880 0.001104826 0.013452670 -0.005788489 -0.000838813 0.011274983 0.000555722 0.000826020 0.013821585 -0.002158440 -0.000248820 0.001696945 0.010136786 -0.000254372 0.000805822 -0.012225769 -0.000626479 -0.009240267 0.018915228 0.000061091 0.013502361 -0.010499255 -0.000251499 -0.001426840 0.002163210 0.012644186 -0.003453160 -0.000243982 -0.012098930 -0.017167228 -0.025786435 -0.024627424 -0.004644471 0.001653594 0.009312871 -0.006077330 -0.000225554 -0.009330474 -0.013097911 0.001845302 -0.000006116 0.007926327 0.001038306 0.000145026 -0.007645713 0.001669204 -0.000257496 -0.007016290 0.000126386 0.001637800 0.004992732 -0.002675177 0.000259936 -0.007425868 0.002643827 -0.000330122 -0.001214792 -0.006183107 0.000094250 0.002022338 0.005688933 0.000485015 0.006377327 -0.001764206 0.000200294 0.004999406 -0.000364456 0.003305480 0.004933149 -0.000128047 -0.004237397 -0.001648875 -0.005910979 0.002317064 0.007051324 0.002086879 -0.004140165 -0.005774935 0.005969258 -0.005366972 -0.003020417 0.001050642 0.005848796 -0.003522312 0.000004290 -0.005832954 -0.006830265 0.001105018 0.000109644 0.065712578 0.011765689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1547.30089524948 -1547.30094286030 -0.000047610825 -1547.30093732326 0.000005537042 -1547.30093942637 -0.000002103112 -1547.30093984784 -0.000000421468 -1547.30129951824 -0.000359670396 -1547.30132337327 -0.000023855029 -1547.30132299474 0.000000378532 -1547.30132340563 -0.000000410892 -1547.30132341600 -0.000000010371 -1547.30132342062 -0.000000004618 -1547.30132342101 -0.000000000395 -1547.30132342096 0.000000000054 -1547.30132342098 -0.000000000021 -1547.30132342 14 1.540432782561e+03 -8.836953886038e+03 3.140272395266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 939524096 MDV= 939300667 LenX= 939300667 LenY= 939191326 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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57.399904 57.400851 57.385298 57.394184 57.381093 57.389723 57.378756 105.841794 105.842041 495.445976 1.540432782561D+03 PT32912.500S 2017-08-28T15:56:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S 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 C C C H H H H H H H H H H H H H H H H 0.260689 -0.233668 -0.149696 0.095589 0.541922 0.347992 0.266207 0.239787 -0.489172 0.476631 0.040993 -0.104777 -0.237826 -0.426189 -0.498294 -0.420498 -0.354529 -0.415621 0.379547 -0.355739 -0.292772 -0.261823 -0.236442 -0.373209 -0.407039 -0.573573 -0.241097 -0.245886 -0.245529 0.228647 0.295060 0.278225 0.249831 0.229304 0.248902 0.240917 0.245591 0.244784 0.248953 0.235147 0.221958 0.254945 0.230094 0.230582 0.231085 0.00000 -9.96523 -9.96505 -9.94909 -9.94878 -9.94839 -9.94816 -9.93472 -9.93052 -9.92905 -9.92718 -9.92700 -9.92474 -9.92316 -9.92167 -9.91889 -9.91843 -9.91662 -9.91537 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22731 0.97855 1.00576 1.08665 0.87001 1.79104 1.79647 1.80812 0.21140 0.21081 0.20927 0.61257 0.67998 0.82427 0.34688 0.52369 0.85478 1.13228 0.85944 0.93756 0.90391 1.11338 1.12178 1.20344 0.26901 0.32242 0.41307 1.13252 0.85917 0.97263 0.87010 1.29620 1.07239 0.99822 0.39120 0.25351 0.36402 1.17430 0.81364 0.74542 0.50924 0.90578 0.92270 0.78864 -0.19128 0.02217 0.19932 1.17430 0.81369 0.74415 0.48822 0.91291 0.89899 0.79898 -0.36719 -0.15793 0.18080 1.17427 0.81376 0.74683 0.46991 0.89907 0.92292 0.81171 -0.23881 -0.14669 0.22331 1.17436 0.81373 0.75048 0.49146 0.90133 0.91904 0.77064 -0.17586 -0.14762 0.20888 1.17431 0.81368 0.74931 0.49509 0.91324 0.91661 0.78940 -0.09730 -0.20729 0.20013 1.17439 0.81373 0.73699 0.75486 0.83930 0.93852 0.80094 0.05534 0.06326 0.25937 1.17432 0.81378 0.74722 0.45862 0.90688 0.89992 0.80012 -0.11089 -0.31908 0.17050 1.17447 0.81362 0.76549 0.41104 0.88805 0.82943 0.79679 0.00918 0.15221 0.20890 1.17427 0.81376 0.73730 0.50403 0.90495 0.89350 0.82527 -0.06467 -0.14017 0.29093 1.17453 0.81362 0.77538 0.40952 0.91276 0.86036 0.72470 0.26551 0.14011 0.18733 1.17432 0.81395 0.74512 0.58105 0.93311 0.92320 0.77631 0.14448 0.09603 0.24063 1.17438 0.81386 0.75311 0.59961 0.92985 0.95616 0.72441 0.16668 0.19007 0.20805 1.17438 0.81393 0.75391 0.57951 0.93196 0.94197 0.73824 0.13980 0.16389 0.22194 1.17431 0.81404 0.74500 0.54880 0.91518 0.92382 0.79628 0.03945 0.14038 0.23542 1.17439 0.81374 0.73631 0.76404 0.92325 0.85051 0.80835 0.05934 -0.00571 0.25392 1.17434 0.81384 0.74959 0.45303 0.88709 0.83196 0.88225 -0.10605 0.11906 -0.13133 1.17436 0.81398 0.75194 0.55269 0.92785 0.91997 0.76846 0.02829 0.16070 0.23523 1.17435 0.81404 0.75029 0.54335 0.90170 0.93559 0.78484 0.01755 0.14191 0.22803 1.17439 0.81410 0.75236 0.53918 0.92157 0.92294 0.76738 0.04030 0.09874 0.23146 1.17442 0.81412 0.75663 0.54214 0.94409 0.90200 0.75646 0.14483 -0.01568 0.22020 1.17439 0.81396 0.75151 0.55674 0.91478 0.81124 0.88317 0.07799 0.25098 0.17263 1.17441 0.81398 0.75549 0.55900 0.91651 0.79654 0.89117 0.04312 0.18512 0.23185 1.17438 0.81428 0.74978 0.69751 0.79355 0.96190 0.86986 0.10700 0.19405 0.15319 1.17441 0.81414 0.75363 0.52339 0.91043 0.80566 0.89044 0.03488 0.18506 0.14512 1.17441 0.81413 0.75411 0.53134 0.91382 0.80778 0.88387 0.03847 0.22669 0.09535 1.17442 0.81416 0.75485 0.53993 0.92914 0.79935 0.87183 0.14524 0.17518 0.03898 0.52027 0.26106 0.50910 0.19582 0.51131 0.19820 0.51431 0.23854 0.51978 0.25884 0.51382 0.23934 0.51520 0.24939 0.51474 0.24588 0.51620 0.21932 0.51377 0.22302 0.51388 0.25394 0.51076 0.25173 0.51122 0.22857 0.51621 0.25849 0.51616 0.26001 0.51613 0.25753 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 S 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 C C C H H H H H H H H H H H H H H H H 0.221362 -0.276280 -0.209961 0.110079 0.513067 0.323715 0.293555 0.252821 -0.436693 0.458624 -0.049167 0.060823 -0.263818 -0.428205 -0.516199 -0.459531 -0.332685 -0.378144 0.326200 -0.333465 -0.291655 -0.262402 -0.239209 -0.407391 -0.367183 -0.515489 -0.237153 -0.239974 -0.243094 0.218669 0.295076 0.290492 0.247152 0.221376 0.246837 0.235405 0.239384 0.264480 0.263212 0.232174 0.237512 0.260211 0.225299 0.223833 0.226340 0.00000 1.23771109e+00 -1.03787639e+00 -1.36966500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1459 -2.6380 -0.3481 4.1204 -135.1282 -165.8994 -175.6574 16.8050 1.7410 -1.7640 23.7668 -7.0044 -16.7624 16.8050 1.7410 -1.7640 7.6825 29.5533 -1.6853 11.9162 29.6240 6.6283 -71.2875 17.8631 -7.0582 -12.3715 -14135.7442 -2707.0111 -545.4788 168.8428 -207.1206 229.2805 212.5089 -256.9620 229.6715 -3114.5361 -2956.3755 -586.1804 -48.4528 -52.3420 1.0920 0 -1547.3013234 7.076E-9 1.259E-5 17.670041,-5.2075948,-12.4624463,12.4941225,1.2943685,-1.3114643 C01 [X(C26H16O2S1)] 1.2377111 -1.0378764 -0.1369665 @ 0.000004912 -0.000012114 0.000009631 -0.000023262 -0.000018477 -0.000037197 -0.000003166 0.000009047 -0.000000442 -0.000018219 0.000015510 -0.000003113 0.000013972 0.000000124 0.000001906 0.000028175 -0.000001064 0.000000213 0.000006391 -0.000016343 -0.000000343 -0.000001600 -0.000019175 -0.000000301 -0.000020763 0.000005235 -0.000005321 -0.000007387 -0.000025537 0.000000060 -0.000042738 0.000003367 -0.000003102 -0.000007970 -0.000010383 -0.000006043 0.000027757 -0.000019275 0.000011155 -0.000008778 0.000001361 0.000001278 0.000009554 0.000010672 -0.000007221 -0.000011017 0.000012466 0.000001804 0.000014928 -0.000001625 0.000004900 0.000001902 0.000029590 -0.000005924 -0.000022978 0.000001676 0.000017007 0.000000727 0.000009615 0.000000739 0.000001543 -0.000008289 0.000001880 -0.000005184 -0.000003158 -0.000001290 -0.000000229 -0.000006897 0.000002294 0.000024821 -0.000001620 -0.000011062 0.000001765 -0.000003803 -0.000007478 0.000068781 0.000018357 0.000034328 -0.000019939 0.000011186 -0.000002640 0.000011495 0.000006153 -0.000013731 0.000008556 -0.000008678 0.000013207 0.000004169 0.000000055 -0.000003027 0.000003393 -0.000001957 0.000001350 0.000005243 -0.000000646 0.000002427 -0.000002982 0.000001272 0.000002941 -0.000000681 0.000000208 -0.000002098 -0.000000672 0.000000969 -0.000000056 0.000001224 -0.000002487 0.000000028 -0.000000993 0.000000642 -0.000001731 -0.000004147 0.000007953 -0.000003552 -0.000001507 0.000001445 0.000003894 -0.000005264 0.000006396 0.000007531 -0.000010359 -0.000005559 -0.000002821 -0.000015327 0.000009208 0.000002692 -0.000000727 0.000003884 -0.000003187 -0.000002760 -0.000000902 0.000003462 -0.000000656 0.000001595 -0.000003049 376.3419999999997 AuxInfo=1/0/N:26,29,27,28,22,23,24,25,20,21,14,15,16,17,19,10,7,8,6,18,9,12,4,5,13,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:45SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s5;s7;s2s6;s11;s3s8s12;s7;s8s14;s6;s9s16;s1s10;s12;s10;s18;s20;s21s22;s19;s19;s2;s24;s25;s27s28;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000118868 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C26H16O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.3419999999997 0 1 AuxInfo=1/0/N:26,29,27,28,22,23,24,25,20,21,14,15,16,17,19,10,7,8,6,18,9,12,4,5,13,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:45SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s5;s7;s2s6;s11;s3s8s12;s7;s8s14;s6;s9s16;s1s10;s12;s10;s18;s20;s21s22;s19;s19;s2;s24;s25;s27s28;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23115.inp" -scrdir="/scratch/" chk=000118868-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 000118868 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 32 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000146 0.000041 0.035352 0.009128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.305101e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2608.9473801477 330 772 330 102 102 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 45 45 45 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 0 376.3419999999997 AuxInfo=1/0/N:26,29,27,28,22,23,24,25,20,21,14,15,16,17,19,10,7,8,6,18,9,12,4,5,13,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:45SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s5;s7;s2s6;s11;s3s8s12;s7;s8s14;s6;s9s16;s1s10;s12;s10;s18;s20;s21s22;s19;s19;s2;s24;s25;s27s28;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.732502 0.000000 7.772162 4.886278 0.000000 4.173777 3.713491 3.710797 0.000000 2.865334 4.893181 4.908390 1.453817 0.000000 4.644358 2.376621 4.194111 1.438813 2.517936 0.000000 3.256123 6.194493 5.125312 2.512830 1.452947 3.836636 0.000000 5.365369 4.240240 2.407450 1.430913 2.500988 2.469464 2.892744 0.000000 1.809326 5.007950 6.154542 2.461767 1.439515 2.840677 2.550902 3.783267 0.000000 2.859840 7.477414 6.568478 3.900079 2.585410 5.102210 1.489451 4.380929 3.063498 0.000000 6.109439 1.401679 3.654585 2.509207 3.850521 1.465831 5.021402 2.849176 4.306418 6.393591 0.000000 6.996747 2.480414 2.421870 2.942507 4.395978 2.519210 5.270452 2.548067 5.200024 6.739864 1.397094 0.000000 6.710350 3.799178 1.282776 2.556297 3.883488 2.912138 4.385113 1.493130 5.017640 5.872369 2.474436 1.482749 0.000000 4.672857 6.456387 4.226508 2.825788 2.453352 4.264286 1.417178 2.446953 3.804012 2.512020 5.131422 4.994241 3.801016 0.000000 5.545883 5.643805 2.819717 2.444273 2.845836 3.750462 2.476279 1.404287 4.282780 3.823418 4.253375 3.828243 2.496766 1.406823 0.000000 4.058767 2.717345 5.602313 2.459326 2.881373 1.408335 4.333641 3.755744 2.446010 5.314279 2.501857 3.792689 4.320345 5.121456 4.903143 0.000000 2.719342 4.126422 6.437597 2.832696 2.486215 2.446631 3.834033 4.263216 1.406576 4.469502 3.793807 4.964484 5.190587 4.937423 5.114058 1.409393 0.000000 1.813550 7.754301 7.657157 4.514793 3.063185 5.444992 2.565851 5.331024 2.835847 1.425959 6.861154 7.455099 6.808161 3.834949 5.038794 5.279648 4.141429 0.000000 8.446447 3.030724 2.880090 4.420916 5.871215 3.894466 6.703419 3.895348 6.646518 8.182108 2.544006 1.491354 2.548458 6.304563 5.033692 5.034510 6.303054 8.925601 0.000000 4.139244 8.728586 7.151549 5.054499 3.884071 6.362026 2.542896 5.230548 4.492896 1.431025 7.561360 7.727310 6.672974 2.927687 4.332953 6.697811 5.898067 2.418037 9.116734 0.000000 2.721987 9.125642 8.993479 5.931354 4.480237 6.841720 3.868723 6.706936 4.146083 2.489220 8.268551 8.870834 8.192816 5.000545 6.298036 6.583554 5.352043 1.417123 10.340081 2.802109 0.000000 4.615822 9.960776 8.553196 6.344117 5.071499 7.585958 3.845122 6.616138 5.415584 2.487391 8.850661 9.090739 8.068873 4.330606 5.735298 7.764597 6.803069 2.807855 10.494778 1.403584 2.431263 0.000000 4.056783 10.146239 9.396461 6.724013 5.321726 7.801403 4.375367 7.264595 5.281888 2.886153 9.171772 9.610477 8.754128 5.207790 6.597580 7.722613 6.578672 2.447481 11.059424 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7.034252 7.245784 6.554344 7.419725 2.473783 0.000000 4.893725 2.333329 6.203624 3.446451 3.973464 2.161174 5.425609 4.627973 3.435983 6.383688 2.711043 4.104858 4.935579 6.182797 5.866838 1.092114 2.176503 6.262950 5.121438 7.777128 7.516987 8.816446 8.709159 5.280505 6.333400 3.541605 6.558281 7.428628 7.533018 7.265301 6.767890 0.000000 2.796504 4.751678 7.512593 3.927607 3.471932 3.435056 4.716179 5.358096 2.168269 5.110821 4.671425 5.926618 6.255414 5.917415 6.185002 2.171750 1.094915 4.494875 7.199084 6.531552 5.515432 7.274427 6.843579 7.483417 8.381145 5.989342 8.831295 9.601468 9.808772 6.870452 7.253031 2.505392 0.000000 5.039352 8.854713 6.657249 5.144857 4.209102 6.541444 2.760308 5.015968 5.093238 2.188257 7.595781 7.562937 6.363656 2.575353 3.898425 7.088183 6.471030 3.419536 8.878519 1.091817 3.893325 2.140679 3.416002 9.801633 9.403726 9.963809 11.063745 10.715166 11.487542 1.847951 4.318037 8.179635 7.220223 0.000000 2.790794 9.488402 9.827610 6.561306 5.115186 7.303789 4.740990 7.482048 4.489401 3.470794 8.761658 9.494025 8.945588 5.968158 7.209909 6.841430 5.507801 2.176538 10.964043 3.897647 1.095632 3.429582 2.172970 11.563686 11.914824 10.776011 12.966209 13.280653 13.771991 6.137271 8.144605 7.679291 5.451900 4.988936 0.000000 5.710320 10.887762 9.101508 7.220097 6.022552 8.517962 4.708309 7.338743 6.468928 3.469314 9.726661 9.861099 8.744773 4.947495 6.318402 8.780460 7.864631 3.902530 11.226195 2.165662 3.427239 1.094775 2.182929 12.092784 11.813091 12.061766 13.389292 13.139584 13.881901 4.297050 6.767752 9.844157 8.361483 2.451638 4.341173 0.000000 4.890943 11.185039 10.478267 7.806213 6.393053 8.854597 5.470054 8.358949 6.264856 3.980836 10.239950 10.700983 9.848054 6.275914 7.672488 8.709997 7.512141 3.440107 12.151469 3.438946 2.171300 2.188876 1.094695 12.885114 12.936820 12.441221 14.255826 14.304022 14.925204 5.997705 8.382616 9.667891 7.680783 4.320008 2.505132 2.528060 0.000000 8.396423 2.805350 4.534556 4.917554 6.222278 4.070657 7.252507 4.850638 6.677577 8.633037 2.891613 2.715342 3.915148 7.139036 6.075224 4.813032 6.085273 9.147356 2.179183 9.710504 10.530321 11.014891 11.395402 1.096199 3.436462 3.186211 2.176692 3.914379 3.441514 8.074964 6.351948 4.651973 6.803056 9.638523 11.015906 11.834450 12.456508 0.000000 9.355876 4.640215 2.521738 5.239292 6.614213 5.096428 7.149569 4.326354 7.608288 8.614154 3.974868 2.760364 2.923229 6.457341 5.098001 6.353762 7.497759 9.550498 2.175545 9.331269 10.928861 10.724673 11.468216 3.434861 1.093009 4.319171 3.919004 2.176455 3.442992 7.137639 4.833466 6.588235 8.464207 8.909893 11.665617 11.325025 12.555153 4.339288 0.000000 8.191766 2.057348 6.345692 5.524008 6.624992 4.199513 7.937972 6.012724 6.578737 9.165343 3.288543 4.064919 5.426107 8.220789 7.389981 4.221435 5.529014 9.346322 4.132100 10.428136 10.671323 11.625052 11.743531 4.169626 4.899490 1.101841 4.939901 5.562276 5.585691 9.274026 7.930370 3.500882 5.907545 10.575396 10.945419 12.563115 12.754123 4.069454 5.324304 0.000000 8.184267 2.134266 4.840151 4.835765 6.114692 3.809526 7.236553 4.934903 6.449174 8.583859 2.631497 2.865506 4.105355 7.240169 6.234802 4.392647 5.723629 9.025081 2.862659 9.706405 10.401703 10.989978 11.314210 3.437047 3.346683 1.103857 4.274555 4.194546 4.602620 8.224407 6.604777 4.092237 6.379214 9.684348 10.844611 11.837908 12.367328 3.737157 3.592289 1.812983 0.000000 8.862598 2.134298 5.480950 5.570740 6.881464 4.390615 8.081042 5.712251 7.123489 9.443358 3.064830 3.306689 4.772058 8.111765 7.070835 4.846462 6.253435 9.827721 2.800462 10.617749 11.214485 11.905453 12.185872 2.532899 3.572647 1.101980 3.137225 4.015878 3.835786 9.119765 7.425980 4.333073 6.820977 10.620475 11.609347 12.781565 13.240619 2.651835 4.279802 1.811023 1.799853 0.000000 10.898182 4.903176 5.952248 7.297237 8.652692 6.502118 9.592987 6.989888 9.171951 11.009600 5.187849 4.692529 5.775850 9.295625 8.092949 7.246341 8.557145 11.605356 3.455205 12.001872 12.991334 13.337357 13.803852 2.174715 3.922218 4.610555 1.096067 3.439455 2.181874 10.142173 8.121737 6.957893 9.231786 11.817696 13.503989 14.096241 14.871798 2.502388 5.014864 5.378562 5.036681 3.613683 0.000000 11.652856 6.132808 4.609294 7.517009 8.938617 7.185772 9.517057 6.637524 9.868942 10.996778 5.856326 4.715445 5.155319 8.785920 7.390450 8.345424 9.610044 11.926783 3.448663 11.700322 13.317866 13.101997 13.866502 3.914159 2.172891 5.442568 3.438193 1.095866 2.179594 9.417128 7.002571 8.371506 10.512470 11.235262 14.039882 13.675374 14.957138 5.010168 2.500959 6.366968 4.914187 4.921978 4.347995 0.000000 12.319395 6.246992 5.992442 8.344778 9.784423 7.746060 10.550814 7.702474 10.527017 12.032029 6.326287 5.438149 6.256104 9.990401 8.636441 8.715419 10.057030 12.820053 3.947886 12.873794 14.228349 14.264971 14.906992 3.443093 3.446697 5.572327 2.183002 2.182964 1.095980 10.719658 8.398167 8.533252 10.844912 12.517774 14.855664 14.921214 15.998256 4.348149 4.348396 6.400776 5.523474 4.657447 2.517522 2.514657 0.000000 C26H16O2S 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 0 376.3419999999997 AuxInfo=1/0/N:26,29,27,28,22,23,24,25,20,21,14,15,16,17,19,10,7,8,6,18,9,12,4,5,13,11,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1/rA:45SOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s1s5;s7;s2s6;s11;s3s8s12;s7;s8s14;s6;s9s16;s1s10;s12;s10;s18;s20;s21s22;s19;s19;s2;s24;s25;s27s28;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s26;s26;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4371913 0.0795768 0.0689609 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= 22155 NPrTT= 114182 LenC2= 17781 LenP2D= 54966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.16D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 308 308 309 309 310 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1546.80113869702 -1545.38901329575 1.412125401275 -1546.79085235220 -1.401839056449 -1547.04871630264 -0.257863950445 -1547.25974142901 -0.211025126371 -1547.29199052200 -0.032249092990 -1547.29856915884 -0.006578636834 -1547.30057834004 -0.002009181200 -1547.30096717031 -0.000388830267 -1547.30105372181 -0.000086551507 -1547.30105556031 -0.000001838500 -1547.30105128907 0.000004271242 -1547.30104446761 0.000006821465 -1547.30103956471 0.000004902896 -1547.30105378388 -0.000014219168 -1547.30106918386 -0.000015399977 -1547.30125520903 -0.000186025180 -1547.30128418552 -0.000028976480 -1547.30128408919 0.000000096324 -1547.30128419592 -0.000000106733 -1547.30128419980 -0.000000003878 -1547.30128420136 -0.000000001555 -1547.30128420174 -0.000000000381 -1547.30128420177 -0.000000000032 -1547.30128420175 0.000000000024 -1547.30128420 25 1.540433092228e+03 -8.836954890651e+03 3.140273134073e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349840 IEndB= 349840 NGot= 939524096 MDV= 939300127 LenX= 939300127 LenY= 939190786 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523312 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= 690000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 3.11D+03 4.31D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.12D+03 6.88D+00. 135 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 4.40D+00 1.74D-01. 135 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 3.22D-03 6.95D-03. 120 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 7.69D-07 5.63D-05. 24 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 7.71D-11 9.73D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 1.85D-14 9.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 687 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 640.502 -15.282 322.976 -1.743 13.676 141.364 1314.565 -186.796 896.975 -19.907 63.487 251.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9557.600S 2017-08-28T16:36:40.000+02:00 -88.12670 -18.79841 -18.72663 -9.98103 -9.97152 -9.96522 -9.96505 -9.94909 -9.94877 -9.94839 -9.94815 -9.93471 -9.93052 -9.92906 -9.92718 -9.92700 -9.92474 -9.92315 -9.92166 -9.91888 -9.91842 -9.91661 -9.91534 -9.91327 -9.90174 -9.90143 -9.90068 -9.89914 -9.89604 -7.72887 -5.75162 -5.74619 -5.73910 -0.97268 -0.92009 -0.83321 -0.80744 -0.77839 -0.77536 -0.76439 -0.73638 -0.72292 -0.70246 -0.69319 -0.68434 -0.67370 -0.66787 -0.64640 -0.63638 -0.59979 -0.58649 -0.58185 -0.55823 -0.55104 -0.54375 -0.53553 -0.51663 -0.49991 -0.48204 -0.47406 -0.46406 -0.45820 -0.44842 -0.43980 -0.43221 -0.42015 -0.41620 -0.41293 -0.40555 -0.40202 -0.39362 -0.38906 -0.38680 -0.38351 -0.37542 -0.36910 -0.36650 -0.36278 -0.35905 -0.34959 -0.34362 -0.33910 -0.33507 -0.32852 -0.32234 -0.31756 -0.31353 -0.31034 -0.29950 -0.29735 -0.29461 -0.29098 -0.27404 -0.26771 -0.24823 -0.24243 -0.22909 -0.22701 -0.22056 -0.19970 -0.18692 -0.18093 -0.11766 -0.07819 -0.06483 -0.05030 -0.04252 -0.03329 -0.03023 -0.01236 -0.01107 0.02203 0.03273 0.04798 0.05449 0.08361 0.09185 0.09482 0.10095 0.10600 0.11189 0.11608 0.11723 0.12535 0.13351 0.13983 0.14309 0.14569 0.15499 0.15638 0.15850 0.16351 0.16584 0.16966 0.17336 0.17539 0.17926 0.18556 0.19497 0.19971 0.20480 0.20702 0.21676 0.22088 0.22275 0.22789 0.23152 0.23858 0.24118 0.24405 0.24880 0.25970 0.26217 0.26325 0.27087 0.27519 0.27752 0.28392 0.28845 0.29060 0.29290 0.29729 0.30323 0.30713 0.31064 0.31534 0.32160 0.32416 0.32770 0.33440 0.33828 0.34281 0.34628 0.34782 0.35280 0.35610 0.35837 0.36075 0.36218 0.36464 0.37003 0.37072 0.37893 0.38254 0.38490 0.38600 0.39235 0.39475 0.39741 0.39980 0.40134 0.40515 0.41096 0.42339 0.42602 0.43052 0.43737 0.44039 0.44332 0.44969 0.45980 0.46537 0.47127 0.47293 0.48042 0.48951 0.49351 0.49794 0.50231 0.51196 0.52300 0.53234 0.54002 0.54407 0.55254 0.55460 0.55925 0.57020 0.57735 0.58465 0.59160 0.60330 0.60546 0.61376 0.62199 0.62513 0.63942 0.64047 0.64193 0.65106 0.65669 0.67272 0.67551 0.68136 0.70499 0.70630 0.72547 0.73837 0.74969 0.75541 0.77340 0.81216 0.81700 0.82818 0.83892 0.86060 0.88066 0.88556 0.90028 0.91118 0.91724 0.92208 0.93103 0.94491 0.95359 0.95460 0.96644 0.97493 0.97775 0.98190 0.98556 0.99232 1.00952 1.01417 1.02879 1.04620 1.06735 1.07374 1.07727 1.10337 1.11819 1.11959 1.12335 1.13786 1.14498 1.14976 1.16422 1.17028 1.18965 1.20109 1.20771 1.22637 1.23080 1.23669 1.26120 1.26830 1.28075 1.28798 1.31523 1.36385 1.38492 1.43503 1.45255 1.50421 1.51248 1.71586 1.79211 5.09248 5.14541 5.30184 7.55721 22.24178 22.39203 22.43352 22.50242 22.50478 22.52269 22.54997 22.55665 22.56407 22.58949 22.60070 22.62249 22.63075 22.64158 22.66269 22.68378 22.69198 22.70327 22.72252 22.74072 22.75510 22.76442 22.77411 22.78618 22.79235 22.81832 41.55184 41.59137 191.83911 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 S 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 C C C H H H H H H H H H H H H H H H H 0.221333 -0.276275 -0.209896 0.109985 0.513110 0.323785 0.293512 0.253103 -0.436608 0.458655 -0.049379 0.061400 -0.264458 -0.428203 -0.516372 -0.459359 -0.332682 -0.378148 0.326132 -0.333485 -0.291666 -0.262430 -0.239216 -0.407454 -0.367179 -0.515493 -0.237174 -0.239945 -0.243127 0.218664 0.295139 0.290424 0.247152 0.221397 0.246838 0.235409 0.239389 0.264492 0.263245 0.232183 0.237504 0.260228 0.225315 0.223815 0.226343 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S 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 C C C 0.221333 -0.276275 -0.209896 0.109985 0.513110 0.323785 0.293512 0.253103 -0.436608 0.458655 -0.049379 0.061400 -0.264458 -0.209540 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0012 29.4488 48.4068 65.1905 67.5486 78.7398 104.5311 118.2953 131.9224 170.5146 182.4173 191.2882 205.4718 208.3413 233.5890 272.8436 280.7719 296.2488 312.0946 315.7906 363.6937 390.4419 404.3413 408.2442 420.6246 431.8338 436.5547 464.2750 472.2435 474.8005 490.5805 511.9265 538.2325 543.3481 587.2137 614.4396 618.9045 627.5337 629.7251 644.7017 673.4968 697.8938 708.5239 714.7115 729.6783 744.7002 761.0094 771.4039 783.9866 791.8670 823.4579 840.7078 850.7887 859.8543 864.0327 881.7729 887.8579 911.9137 927.7764 951.2670 974.7808 980.5981 985.4557 987.5244 989.2550 993.0048 1005.9128 1026.5643 1033.8909 1041.8862 1068.8172 1083.3275 1102.6621 1111.4507 1124.1542 1133.6242 1148.6548 1153.1865 1171.7355 1174.8546 1182.3056 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