Gaussian 09 GINC-KIMIK2075 CBGUSER 000220995 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.21039999999977 0 1 AuxInfo=1/0/N:26,25,19,23,10,18,17,16,11,15,13,12,8,7,24,20,22,21,9,14,6,4,2,5,3,1/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:46OO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s9;s10s12;s1s2s8;s9;s12;s13;s15;s15;s4s16;s3s17s20;s5s18;s19;s6s22s23;s3;s5;s7;s8;s9;s10;s10;s11;s11;s16;s17;s18;s19;s23;s4;s25;s25;s25;s6;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24326.inp" -scrdir="/scratch/" chk=000220995.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220995 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 22 23 23 25 25 25 26 26 26 11 14 14 21 25 20 39 22 26 24 43 8 9 11 27 10 14 28 12 15 29 13 30 31 32 33 13 16 17 18 19 20 34 21 35 22 36 23 37 21 24 24 38 40 41 42 44 45 46 1.4572 1.3883 1.2005 1.3819 1.4487 1.3717 0.9984 1.3825 1.4475 1.372 0.9974 1.5472 1.55 1.5481 1.116 1.5346 1.5278 1.1181 1.5117 1.5185 1.1261 1.5011 1.1117 1.1143 1.1002 1.1041 1.4034 1.4045 1.4069 1.4144 1.3949 1.3924 1.0892 1.3895 1.0869 1.3875 1.0857 1.4036 1.0914 1.4245 1.4254 1.3912 1.0895 1.0943 1.0939 1.0978 1.0937 1.0939 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 11 21 20 22 24 8 8 8 9 9 11 7 7 7 10 10 14 7 7 7 12 12 15 8 8 8 13 13 30 1 1 1 7 7 32 9 9 13 10 10 12 1 1 2 9 9 18 12 12 20 13 13 21 15 15 22 15 15 23 4 4 16 3 3 17 5 5 18 19 19 24 6 6 22 3 3 3 40 40 41 5 5 5 44 44 45 1 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 14 25 39 26 43 9 11 27 11 27 27 10 14 28 14 28 28 12 15 29 15 29 29 13 30 31 30 31 31 7 32 33 32 33 33 13 16 16 12 17 17 2 8 8 18 19 19 20 34 34 21 35 35 22 36 36 23 37 37 16 21 21 17 20 20 18 24 24 24 38 38 22 23 23 40 41 42 41 42 42 44 45 46 45 46 46 110.8383 117.2058 110.8024 117.4743 110.8627 115.0226 104.6864 108.4069 110.9975 108.4713 109.0868 115.4498 104.9336 109.7804 109.7876 108.4883 108.1629 109.9391 110.975 107.4755 113.5479 108.2081 106.4206 112.5486 109.4525 108.9692 111.5627 108.6158 105.411 107.6933 104.8832 105.1979 113.81 113.8372 110.5913 119.41 120.1323 120.4434 118.8453 120.5213 120.6188 118.8517 110.74 130.3979 117.7083 122.453 119.8261 119.1233 121.6439 119.2322 119.0362 119.8846 121.0788 119.3342 119.9867 120.6784 121.122 120.5632 118.31 117.3274 122.3062 120.3664 127.1223 112.4651 120.4067 127.1794 112.2787 120.5403 119.2635 121.1232 119.6125 122.4362 117.6578 119.9061 110.3962 110.0109 101.7266 111.9903 111.1603 111.1036 110.121 110.361 101.7149 112.077 111.0306 111.0748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 25 25 21 21 21 39 39 26 26 22 22 22 43 43 9 9 9 11 11 11 27 27 27 8 8 8 11 11 11 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 14 14 14 28 28 28 7 7 10 10 28 28 7 7 15 15 29 29 7 7 12 12 29 29 8 8 30 30 31 31 9 9 16 16 9 9 13 13 10 10 12 12 9 9 19 19 9 9 18 18 12 12 34 34 13 13 35 35 15 15 36 36 15 15 37 37 4 4 16 16 5 5 18 18 19 19 38 38 1 1 1 1 1 3 3 3 3 3 4 4 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 11 11 11 14 14 21 21 25 25 25 20 20 22 22 26 26 26 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 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 21 21 21 21 24 24 24 24 24 24 24 24 7 32 33 2 8 17 20 40 41 42 16 21 18 24 44 45 46 22 23 10 14 28 10 14 28 10 14 28 12 15 29 12 15 29 12 15 29 1 32 33 1 32 33 1 32 33 13 30 31 13 30 31 13 30 31 1 2 1 2 1 2 13 16 13 16 13 16 18 19 18 19 18 19 12 17 12 17 12 17 10 17 10 17 20 34 20 34 21 35 21 35 22 36 22 36 23 37 23 37 4 21 4 21 3 20 3 20 5 24 5 24 24 38 24 38 3 17 3 17 6 23 6 23 6 22 6 22 -9.3266 -130.8765 112.4252 -177.1149 3.9383 9.9602 -170.9283 57.9347 -66.161 176.0023 -178.6092 1.3747 -6.3067 174.1558 64.7194 -59.5389 -177.4867 -1.5029 178.4624 -9.2776 -130.2715 113.7035 112.8049 -8.189 -124.214 -130.8681 108.138 -7.887 45.8853 -80.5719 163.446 -72.725 160.8178 44.8357 167.4409 40.9836 -74.9985 10.6878 126.5017 -105.5298 135.3654 -108.8207 19.1478 -105.168 10.6459 138.6144 -34.2077 -158.8657 86.3369 84.1204 -40.5375 -155.3349 -157.8708 77.4713 -37.3261 3.0354 -175.7533 -121.6175 59.5937 120.1718 -58.6169 -40.8076 137.8207 84.1852 -97.1866 -157.912 20.7162 -65.2747 116.0216 170.2904 -8.4134 51.3577 -127.3461 42.6088 -138.7744 166.0998 -15.2835 -78.1388 100.4779 -3.6275 177.7572 177.7486 -0.8667 -178.0064 2.2726 0.6076 -179.1134 -178.0928 2.1199 0.4993 -179.2881 -179.7226 -0.0286 -0.9834 178.7106 179.6334 0.4496 0.9562 -178.2276 179.9823 -0.002 -0.2899 179.7258 179.1555 0.1076 -1.0598 179.8923 -179.1429 0.3602 1.1653 -179.3316 -0.2848 -179.9594 178.9169 -0.7577 0.4801 179.6586 -179.5364 -0.3579 -0.1567 179.8788 -179.7289 0.3066 179.6869 -0.3469 -0.6335 179.3326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16327 LenP2D= 51205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.77D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00524 0.00584 0.00785 0.00969 0.01059 0.01199 0.01418 0.01484 0.01498 0.01601 0.01908 0.01926 0.01943 0.01959 0.01985 0.02006 0.02015 0.02023 0.02060 0.02067 0.02069 0.02095 0.02110 0.02118 0.02119 0.02128 0.02156 0.02210 0.03104 0.03700 0.04142 0.04173 0.04499 0.05034 0.05248 0.05323 0.05689 0.05913 0.06004 0.06109 0.07196 0.08886 0.09120 0.09998 0.10029 0.10526 0.10581 0.10589 0.11443 0.11564 0.13516 0.15795 0.15986 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16007 0.16017 0.16079 0.16563 0.16784 0.17745 0.19464 0.21888 0.22160 0.22794 0.23270 0.23569 0.24048 0.24520 0.24599 0.24861 0.24996 0.24999 0.25001 0.25015 0.25355 0.25877 0.26126 0.26646 0.26942 0.27486 0.28503 0.29895 0.30176 0.30956 0.31040 0.31748 0.31926 0.32004 0.32336 0.32417 0.33245 0.33635 0.33882 0.33927 0.34301 0.34335 0.34376 0.34379 0.34690 0.34865 0.34904 0.35165 0.35204 0.35416 0.38486 0.38974 0.39381 0.40013 0.41234 0.41664 0.42372 0.43431 0.43951 0.45058 0.45488 0.46186 0.46356 0.47078 0.47773 0.48069 0.48653 0.49287 0.49451 0.50630 0.53077 0.98571 RFO step: Lambda=-1.05755698D-07. 1 2 0.00154619 0.00000085 0.00000053 0.00000026 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.81417 2.66058 2.34702 2.66604 2.76722 2.64213 1.87870 2.66956 2.76390 2.64227 1.87848 2.94443 2.96002 2.94540 2.08634 2.94637 2.90987 2.08742 2.88101 2.91608 2.10050 2.86823 2.08829 2.09185 2.08187 2.08626 2.68370 2.67511 2.67865 2.69130 2.67097 2.65406 2.06872 2.65838 2.06915 2.65551 2.07184 2.67477 2.06803 2.69254 2.69323 2.65199 2.06711 2.09110 2.09139 2.07802 2.09203 2.09193 2.07815 1.92063 2.05188 1.89009 2.05557 1.89124 2.00107 1.82209 1.89879 1.93996 1.89792 1.90105 2.00886 1.83985 1.94000 1.92979 1.88026 1.85992 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1.94007 1.92973 1.88034 1.85984 1.90419 1.95406 1.85614 2.00160 1.88229 1.85801 1.95771 1.89881 1.87782 1.94508 1.91230 1.86880 1.87227 1.86176 1.86831 1.97953 1.95653 1.91889 2.07653 2.11418 2.09218 2.07033 2.12124 2.09137 2.12753 1.92802 2.22763 2.06992 2.14352 2.06936 2.10099 2.11425 2.06793 2.09312 2.08162 2.10842 2.09903 2.08870 2.09524 2.11593 2.08675 2.08029 2.09879 2.09571 2.08865 2.20978 1.97340 2.10000 2.20832 1.96934 2.10551 2.09382 2.11802 2.07132 2.09703 2.10349 2.08261 1.93507 1.93475 1.84149 1.91639 1.91797 1.91698 1.93658 1.93642 1.84220 1.91583 1.91564 1.91596 -0.24835 -2.37491 1.85468 -3.02484 0.11660 0.02044 -3.11659 1.05680 -1.07638 3.13248 -3.13088 0.00126 -0.01097 3.12388 1.07064 -1.06402 -3.13843 -0.00147 3.12889 -0.19768 -2.32886 1.94602 1.92907 -0.20212 -2.21042 -2.32667 1.82533 -0.18298 0.85613 -1.37850 2.88208 -1.20500 2.84355 0.82094 2.98551 0.75087 -1.27173 0.27339 2.32453 -1.77270 2.43994 -1.79211 0.39384 -1.75239 0.29874 2.48469 -0.59280 -2.75278 1.51151 1.48913 -0.67085 -2.68975 -2.76809 1.35512 -0.66378 0.06164 -3.08012 -2.11989 1.02153 2.12461 -1.01716 -0.75319 2.36250 1.45451 -1.71299 -2.76234 0.35335 -1.10205 2.06984 2.99940 -0.11190 0.91942 -2.19188 0.75411 -2.41141 2.88800 -0.27752 -1.33011 1.78755 -0.05410 3.11101 3.11307 -0.00501 -3.11974 0.02829 -0.00428 -3.13944 -3.10918 0.04019 0.00820 -3.12562 -3.12476 -0.00494 -0.01216 3.10767 3.12533 0.00644 0.01402 -3.10487 -3.14073 0.01028 -0.00540 -3.13758 -3.13893 -0.00219 -0.00523 3.13151 3.13458 0.00021 0.01483 -3.11953 -0.00376 -3.13830 3.11521 -0.01934 -0.00190 -3.13925 3.13029 -0.00706 0.00540 -3.12509 3.14069 0.01020 -3.13887 -0.00841 -0.00414 3.12632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000015 0.006261 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.158227e-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 1 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 22 23 23 25 25 25 26 26 26 11 14 14 21 25 20 39 22 26 24 43 8 9 11 27 10 14 28 12 15 29 13 30 31 32 33 13 16 17 18 19 20 34 21 35 22 36 23 37 21 24 24 38 40 41 42 44 45 46 1.4892 1.4079 1.242 1.4108 1.4643 1.3982 0.9942 1.4127 1.4626 1.3982 0.9941 1.5581 1.5664 1.5586 1.104 1.5592 1.5398 1.1046 1.5246 1.5431 1.1115 1.5178 1.1051 1.107 1.1017 1.104 1.4202 1.4156 1.4175 1.4242 1.4134 1.4045 1.0947 1.4068 1.0949 1.4052 1.0964 1.4154 1.0944 1.4248 1.4252 1.4034 1.0939 1.1066 1.1067 1.0996 1.1071 1.107 1.0997 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 11 21 20 22 24 8 8 8 9 9 11 7 7 7 10 10 14 7 7 7 12 12 15 8 8 8 13 13 30 1 1 1 7 7 32 9 9 13 10 10 12 1 1 2 9 9 18 12 12 20 13 13 21 15 15 22 15 15 23 4 4 16 3 3 17 5 5 18 19 19 24 6 6 22 3 3 3 40 40 41 5 5 5 44 44 45 1 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 14 25 39 26 43 9 11 27 11 27 27 10 14 28 14 28 28 12 15 29 15 29 29 13 30 31 30 31 31 7 32 33 32 33 33 13 16 16 12 17 17 2 8 8 18 19 19 20 34 34 21 35 35 22 36 36 23 37 37 16 21 21 17 20 20 18 24 24 24 38 38 22 23 23 40 41 42 41 42 42 44 45 46 45 46 46 110.0441 117.5641 108.2939 117.7756 108.3598 114.6531 104.3978 108.7927 111.1516 108.7428 108.922 115.0994 105.4156 111.1539 110.5687 107.7308 106.5656 109.0937 111.9629 106.3491 114.6897 107.8447 106.4568 112.1532 108.791 107.5905 111.4535 109.5764 107.0751 107.2653 106.6638 107.0402 113.4306 112.1032 109.9494 118.9733 121.1362 119.8735 118.6107 121.5458 119.8299 121.9036 110.4633 127.6332 118.6051 122.8071 118.5653 120.3739 121.1376 118.4875 119.9243 119.2681 120.806 120.2627 119.6782 120.0473 121.2375 119.5585 119.1917 120.2416 120.0822 119.6741 126.6083 113.0702 120.3211 126.5224 112.8371 120.6394 119.9621 121.3543 118.6824 120.1591 120.5114 119.3265 110.8748 110.8523 105.5146 109.8028 109.8878 109.8292 110.9589 110.9513 105.5554 109.7703 109.7523 109.7717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 25 25 21 21 21 39 39 26 26 22 22 22 43 43 9 9 9 11 11 11 27 27 27 8 8 8 11 11 11 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 14 14 14 28 28 28 7 7 10 10 28 28 7 7 15 15 29 29 7 7 12 12 29 29 8 8 30 30 31 31 9 9 16 16 9 9 13 13 10 10 12 12 9 9 19 19 9 9 18 18 12 12 34 34 13 13 35 35 15 15 36 36 15 15 37 37 4 4 16 16 5 5 18 18 19 19 38 1 1 1 1 1 3 3 3 3 3 4 4 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 11 11 11 14 14 21 21 25 25 25 20 20 22 22 26 26 26 24 24 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 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 21 21 21 21 24 24 24 24 24 24 24 7 32 33 2 8 17 20 40 41 42 16 21 18 24 44 45 46 22 23 10 14 28 10 14 28 10 14 28 12 15 29 12 15 29 12 15 29 1 32 33 1 32 33 1 32 33 13 30 31 13 30 31 13 30 31 1 2 1 2 1 2 13 16 13 16 13 16 18 19 18 19 18 19 12 17 12 17 12 17 10 17 10 17 20 34 20 34 21 35 21 35 22 36 22 36 23 37 23 37 4 21 4 21 3 20 3 20 5 24 5 24 24 38 24 38 3 17 3 17 6 23 6 23 6 22 6 -14.2336 -136.0828 106.2561 -173.2778 6.7186 1.2729 -178.4656 60.4808 -61.7451 179.4087 -179.3843 0.082 -0.7013 178.9214 61.3859 -60.9255 -179.7795 -0.086 179.2791 -11.2697 -133.3837 111.5403 110.5818 -11.5322 -126.6082 -133.2502 104.6358 -10.4402 49.0465 -78.9932 165.1177 -69.0479 162.9125 47.0233 171.0541 43.0145 -72.8747 15.6333 133.1472 -101.5885 139.7639 -102.7222 22.5422 -100.4446 17.0693 142.3336 -34.0428 -157.7991 86.5274 85.2518 -38.5045 -154.178 -158.6639 77.5798 -38.0937 3.4766 -176.5273 -121.5148 58.4813 121.6781 -58.3258 -43.1832 135.3124 83.3109 -98.1935 -158.2938 20.2017 -63.0671 118.6808 171.9316 -6.3206 52.7567 -125.4955 43.2549 -138.0899 165.5091 -15.8356 -76.1584 102.4969 -3.0928 178.2283 178.3923 -0.2867 -178.724 1.6483 -0.2418 -179.8696 -178.1737 2.275 0.4655 -179.0858 -179.0194 -0.2639 -0.692 178.0634 179.0499 0.337 0.7971 -177.9158 -179.9458 0.5857 -0.3084 -179.7769 -179.8422 -0.121 -0.2979 179.4233 179.6101 0.0142 0.8593 -178.7366 -0.2143 -179.8136 178.5032 -1.096 -0.1179 -179.8747 179.3515 -0.4053 0.3024 -179.0703 179.95 0.5773 -179.8471 -0.4767 -0.2372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.21039999999977 AuxInfo=1/0/N:26,25,19,23,10,18,17,16,11,15,13,12,8,7,24,20,22,21,9,14,6,4,2,5,3,1/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:46OO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s9;s10s12;s1s2s8;s9;s12;s13;s15;s15;s4s16;s3s17s20;s5s18;s19;s6s22s23;s3;s5;s7;s8;s9;s10;s10;s11;s11;s16;s17;s18;s19;s23;s4;s25;s25;s25;s6;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.230922 0.000000 6.553476 6.630365 0.000000 6.620774 7.509233 2.688225 0.000000 7.714453 8.562802 10.123408 9.081199 0.000000 8.791794 9.172539 9.622698 8.925089 2.688089 0.000000 2.427211 3.620911 6.379295 5.991510 5.404234 6.411260 0.000000 2.400760 2.480461 6.130043 6.405141 6.200564 6.778865 1.547155 0.000000 3.655762 4.820829 5.680016 4.888242 4.990809 5.694330 1.550000 2.612443 0.000000 3.490339 3.093071 5.003824 5.664336 6.646885 6.630957 2.605603 1.534587 2.871154 0.000000 1.457206 3.464209 6.476580 5.999747 6.636888 7.868914 1.548113 2.450476 2.553198 3.539287 0.000000 3.875224 4.731090 4.169112 3.647170 6.250917 6.464789 2.507190 2.934179 1.511737 2.501092 3.123204 0.000000 3.768701 3.936803 3.726195 4.164528 6.982492 6.918855 2.893282 2.524848 2.517645 1.501079 3.537436 1.403409 0.000000 1.388283 1.200509 6.308404 6.796355 7.550025 8.295003 2.438454 1.527781 3.684278 2.505288 2.343091 3.770418 3.237821 0.000000 4.906382 5.750071 6.466030 5.684864 3.735208 4.176070 2.528490 3.297850 1.518470 3.365893 3.870860 2.534818 3.312070 4.681705 0.000000 4.815927 5.857444 3.633071 2.360956 6.977657 7.120309 3.709335 4.295607 2.527816 3.799769 3.984518 1.404539 2.437169 4.941042 3.436329 0.000000 4.630968 4.508999 2.481581 3.707242 8.266805 7.947159 4.235704 3.731457 3.818278 2.525373 4.622187 2.441320 1.406863 4.100115 4.586812 2.831679 0.000000 5.497047 6.496159 7.850170 6.874972 2.480827 3.708310 3.099170 4.066128 2.510704 4.498970 4.361403 3.826051 4.646656 5.400089 1.414424 4.638118 5.966971 0.000000 5.827441 6.279733 6.134253 5.620800 4.161789 3.649453 3.596919 3.903873 2.554388 3.427805 4.976801 2.884644 3.332025 5.356080 1.394947 3.658651 4.370422 2.430871 0.000000 5.505006 6.248975 2.333065 1.371713 8.242252 8.104000 4.810948 5.084178 3.799965 4.293679 4.956043 2.411479 2.793346 5.533523 4.653505 1.392424 2.442037 5.938031 4.601470 0.000000 5.421566 5.655783 1.381912 2.449342 8.821871 8.483270 5.023100 4.853278 4.307232 3.791360 5.224554 2.796109 2.409921 5.173835 5.128322 2.444043 1.389532 6.507530 4.905072 1.424469 0.000000 6.777286 7.565214 8.757058 7.819084 1.382459 2.451881 4.378508 5.122996 3.789907 5.402083 5.712937 4.947577 5.653471 6.541570 2.418359 5.703869 6.909556 1.387458 2.788025 6.929604 7.461609 0.000000 7.069063 7.398814 7.272820 6.758470 3.628016 2.364271 4.767467 5.016658 3.844495 4.569036 6.217898 4.284574 4.654600 6.525521 2.437169 4.960868 5.606509 2.824074 1.403564 5.842738 6.130959 2.438158 0.000000 7.480208 7.975467 8.507730 7.774195 2.331737 1.371954 5.082560 5.535131 4.322695 5.435614 6.526883 5.139524 5.661957 7.043459 2.804702 5.845641 6.760863 2.442664 2.411338 6.894965 7.304850 1.425378 1.391229 0.000000 6.915689 6.552870 1.448726 4.126247 11.017388 10.415520 7.038439 6.489081 6.579151 5.282486 7.122959 5.096129 4.297429 6.492152 7.353948 4.849475 2.895945 8.756096 6.962349 3.666521 2.416418 9.641211 8.060144 9.335439 0.000000 7.585905 8.695482 10.715836 9.503949 1.447492 4.130566 5.464551 6.468798 5.247887 7.189882 6.450120 6.662133 7.507571 7.642684 4.308163 7.356279 8.852404 2.897212 5.091946 8.704073 9.378422 2.419264 4.848733 3.670222 11.650588 0.000000 3.058757 4.202862 7.450398 6.944493 4.673184 6.021810 1.115965 2.174728 2.178060 3.392605 2.184469 3.453758 3.897112 3.087471 2.617871 4.613106 5.276052 2.650531 3.817763 5.806395 6.082171 3.847931 4.751124 4.762176 8.116131 4.590774 0.000000 3.131738 2.828149 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8.999538 3.727019 1.805977 1.805457 0.000000 9.193456 9.644025 10.612007 9.815315 2.120186 0.994051 6.802424 7.267226 6.163614 7.316152 8.233476 7.142417 7.682567 8.756151 4.653116 7.849831 8.812793 3.844315 4.394796 8.943802 9.383774 2.444484 3.241616 1.954168 11.357858 3.514176 6.296108 6.889309 6.444341 8.195425 6.445708 8.430322 8.660846 7.746660 9.389254 4.549794 5.361241 3.610172 10.567670 11.651427 10.882290 12.294381 0.000000 6.897464 7.894196 10.755746 9.802523 2.126760 4.673215 4.948025 5.817146 5.070627 6.732302 5.956864 6.559127 7.263377 6.896015 4.287126 7.459266 8.665120 2.919206 5.214807 8.817653 9.353298 2.779960 5.144144 4.094595 11.566074 1.107057 3.962241 5.406671 5.040738 7.647380 6.353556 5.672197 6.684809 7.264572 9.314713 2.427480 6.254851 6.134122 10.673072 11.520919 11.388413 12.594589 4.141442 0.000000 7.483925 8.800030 10.605863 9.242323 2.126622 4.657996 5.393140 6.555205 5.061919 7.308273 6.273597 6.494086 7.480398 7.674348 4.282252 7.082656 8.813412 2.921407 5.197295 8.465101 9.244573 2.776544 5.123981 4.081483 11.598312 1.107000 4.600022 6.413654 4.717549 8.339232 6.967095 5.952634 6.754570 6.642611 9.618212 2.428518 6.226696 6.107431 10.176069 11.672650 11.495124 12.557035 4.129224 1.811099 0.000000 8.626780 9.650019 11.962228 10.799496 2.052124 4.526262 6.567238 7.478085 6.412289 8.235500 7.587380 7.847384 8.653927 8.636769 5.421717 8.584422 10.013827 4.005963 6.118462 9.939991 10.589549 3.342036 5.709179 4.415148 12.848123 1.099712 5.655731 7.086295 6.272714 9.187302 7.739597 7.283699 8.208725 8.251715 10.711528 3.727559 7.207261 6.568744 11.700427 12.912650 12.631139 13.841765 3.718872 1.804943 1.805112 0.000000 0.2822070 0.1244708 0.1018558 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= 286 288 288 288 289 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16234 LenP2D= 50776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.96D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 285 286 286 287 287 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1223.48941193448 -1223.50040997215 -0.010998037667 -1223.79177667075 -0.291366698601 -1223.62545624200 0.166320428751 -1223.88999158462 -0.264535342615 -1223.90377581530 -0.013784230689 -1223.90519583149 -0.001420016185 -1223.90556397248 -0.000368140988 -1223.90558349734 -0.000019524864 -1223.90561867304 -0.000035175699 -1223.90562545546 -0.000006782422 -1223.90562240965 0.000003045813 -1223.90562636901 -0.000003959364 -1223.90562652626 -0.000000157246 -1223.90562653301 -0.000000006753 -1223.90562653330 -0.000000000292 -1223.90562653338 -0.000000000080 -1223.90562653341 -0.000000000029 -1223.90562653 18 1.219320891397e+03 -7.560591897100e+03 2.766908603715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. -8.89220792e-01 -4.96649039e-01 3.33406490e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004046177 0.005214609 0.009427334 0.044091675 0.034610915 -0.042906557 0.006157554 -0.008818254 0.004540121 0.015616303 -0.019812960 0.007566915 -0.011154068 -0.001601410 -0.003785445 -0.024560284 -0.001810318 -0.007459321 -0.011042452 0.003883019 0.005016432 -0.010461340 0.007515957 -0.005650676 -0.001359708 -0.002755505 0.008908692 -0.000454220 -0.001727015 -0.018346788 -0.000135563 -0.001320451 0.011180987 -0.005408233 0.001996237 0.008444563 0.003700537 0.005592584 -0.003912902 -0.032269947 -0.019952480 0.024467379 0.000732181 0.002089254 0.006671144 -0.000642748 0.003954361 -0.002360357 -0.000566567 0.002258867 -0.001792604 0.003840672 -0.000199866 -0.000421592 0.006029651 -0.005631898 -0.007513584 -0.005563343 0.006251848 -0.003755524 -0.009471869 -0.007658593 0.011405015 0.001054784 -0.009266759 -0.014705530 0.004275550 -0.001492923 -0.000792964 0.009217612 0.001527177 0.003071038 0.005070399 -0.012590859 0.005112418 -0.012736332 -0.002038330 -0.008168340 0.006660347 -0.003102866 0.000952138 0.007400302 -0.002778585 0.003888388 0.003292117 0.003474691 -0.007242541 -0.002022017 -0.000723133 0.003257645 0.000800057 0.002901062 0.003114749 -0.003644437 -0.004013776 0.002773507 -0.005007815 -0.003407206 0.000691890 -0.001131238 -0.001149119 0.002571633 0.002643652 0.002497276 -0.003694722 -0.000706123 0.003431570 0.005958655 0.002141970 -0.000096341 0.001479915 -0.001321998 -0.001416378 -0.002275888 -0.004659203 0.003163049 -0.000244377 0.003260447 0.007218838 -0.000546512 0.000663577 0.002068358 -0.008276698 0.006013530 0.003308099 -0.005751393 0.004934614 -0.000452675 -0.000169256 0.002507352 0.007636077 0.003646594 0.001751820 -0.001436430 0.008153615 -0.001583377 0.004660283 0.007472804 0.044091675 0.009414579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.92108149118 -1223.92110650617 -0.000025014996 -1223.92110640347 0.000000102700 -1223.92110666970 -0.000000266223 -1223.92110670349 -0.000000033796 -1223.92110671666 -0.000000013169 -1223.92110671745 -0.000000000793 -1223.92110671754 -0.000000000089 -1223.92110671750 0.000000000044 -1223.92110672 9 1.218170727930e+03 -7.503362576998e+03 2.738865464066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813372 -18.811559 -18.801953 -18.788997 -18.788340 -18.756200 -10.022707 -9.972728 -9.971524 -9.968662 -9.968376 -9.967447 -9.964453 -9.959504 -9.930346 -9.929839 -9.928798 -9.919535 -9.916820 -9.915845 -9.915794 -9.914559 -9.911299 -9.907175 -9.906266 -9.903743 -1.002427 -0.991932 -0.990805 -0.962202 -0.962120 -0.936441 -0.804740 -0.781740 -0.758794 -0.721872 -0.701110 -0.694132 -0.687002 -0.674627 -0.659254 -0.642963 -0.630033 -0.597149 -0.564259 -0.561631 -0.554733 -0.543001 -0.518442 -0.507037 -0.501756 -0.497609 -0.478699 -0.465268 -0.458703 -0.442064 -0.435404 -0.431423 -0.429796 -0.426654 -0.419879 -0.407206 -0.406801 -0.403657 -0.400457 -0.388120 -0.386839 -0.381144 -0.368958 -0.366000 -0.360230 -0.358717 -0.351421 -0.350149 -0.346351 -0.331424 -0.330613 -0.313628 -0.309225 -0.307833 -0.301148 -0.300392 -0.298629 -0.297553 -0.293488 -0.285240 -0.277203 -0.271217 -0.248873 -0.222162 -0.218082 -0.217400 -0.187045 -0.185483 -0.045250 -0.042319 -0.036518 -0.030655 -0.026669 0.011911 0.013339 0.037948 0.066625 0.074145 0.077714 0.082247 0.084716 0.086103 0.089279 0.093230 0.095202 0.100206 0.105360 0.116960 0.121717 0.125517 0.132632 0.137844 0.144153 0.144500 0.151219 0.154188 0.156077 0.158258 0.164597 0.168654 0.170893 0.176299 0.181645 0.185248 0.186952 0.195192 0.201925 0.205158 0.212322 0.215053 0.217841 0.221965 0.231437 0.237668 0.243668 0.247731 0.257910 0.263253 0.273557 0.274771 0.279887 0.281518 0.289515 0.296131 0.299186 0.305224 0.310945 0.319307 0.324035 0.332581 0.335729 0.337508 0.345379 0.348581 0.354171 0.358003 0.367757 0.371944 0.377093 0.380107 0.384424 0.388436 0.391336 0.393638 0.397443 0.404490 0.409824 0.416209 0.417134 0.422937 0.428540 0.433222 0.445000 0.448655 0.452617 0.463272 0.472039 0.477566 0.479508 0.491193 0.500134 0.511533 0.515343 0.521062 0.533288 0.540998 0.558292 0.566755 0.571762 0.577935 0.586374 0.595145 0.597973 0.612457 0.614342 0.624124 0.641255 0.656092 0.663246 0.680111 0.697713 0.702194 0.711567 0.712263 0.715940 0.729798 0.735651 0.759815 0.775851 0.785265 0.801554 0.809471 0.814681 0.817205 0.823879 0.843973 0.854856 0.871622 0.892975 0.901302 0.907807 0.915104 0.921216 0.935431 0.958483 0.962590 0.966074 0.971717 0.987582 1.003835 1.010073 1.019612 1.024905 1.039791 1.040481 1.042781 1.055008 1.069678 1.077700 1.080673 1.085678 1.100650 1.107056 1.122192 1.130144 1.133064 1.150644 1.161879 1.177340 1.203535 1.216389 1.224523 1.258016 1.283130 1.298851 1.327091 1.341846 1.364085 1.426787 1.438891 1.492871 1.587064 1.664333 1.733856 1.744400 1.759059 1.779641 1.799237 22.272182 22.367934 22.416671 22.497467 22.501388 22.513454 22.535471 22.564660 22.589537 22.605833 22.612981 22.651539 22.664880 22.697597 22.718415 22.719372 22.733219 22.742547 22.791305 22.817884 41.498665 41.524673 41.528316 41.542285 41.548157 41.557585 29.116935 29.116872 29.115684 29.116849 29.116902 29.116932 15.956307 15.955139 15.955173 15.955220 15.958481 15.955390 15.958458 15.957893 15.956740 15.957065 15.956369 15.954925 15.953454 15.953366 15.953302 15.953101 15.955855 15.953300 15.954431 15.954318 2.474788 2.473162 2.470138 2.660744 2.657091 2.740911 1.451606 1.577244 1.567173 1.535851 1.692504 1.702641 1.678280 1.687423 1.610430 1.690687 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0.51144 0.26201 0.51251 0.24127 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 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.193553 -0.213189 -0.322105 -0.428948 -0.324035 -0.427971 -0.212939 -0.241233 -0.400406 -0.695328 -0.353186 0.399481 0.429563 0.174248 0.501652 -0.598502 -0.607008 -0.536177 -0.392248 0.125267 0.206348 0.207058 -0.357361 0.120214 -0.523313 -0.522581 0.263257 0.268393 0.228781 0.259855 0.249091 0.227828 0.250528 0.269409 0.257529 0.238955 0.258783 0.252028 0.380809 0.232496 0.227087 0.244842 0.379293 0.224519 0.226552 0.246214 0.00000 -8.20608376e-01 -4.07688070e-01 2.97645388e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0858 -1.0362 0.7565 2.4488 -122.4248 -175.7970 -150.5930 -32.7762 -24.6442 5.3145 27.1801 -26.1920 -0.9881 -32.7762 -24.6442 5.3145 -7.7797 -15.4095 3.3722 -56.1608 -22.5840 5.7812 4.0247 28.4888 -15.9300 14.7468 -7073.5777 -3774.9248 -1500.8478 -379.7118 -795.7963 -38.6949 -172.2552 -462.8761 -171.8636 -2109.7803 -1747.0628 -860.1622 -18.8868 -185.2671 52.8592 0 -1223.9211067 5.005E-9 2.692E-5 20.2077506,-19.4731333,-0.7346174,-24.3682771,-18.3223907,3.9511934 C01 [X(C20H20O6)] -0.8206084 -0.4076881 0.2976454 @ -0.000010187 -0.000049131 0.000126930 0.000060684 0.000058381 -0.000033967 0.000013180 -0.000017931 0.000025000 0.000018358 -0.000045753 0.000036103 -0.000015460 -0.000019325 -0.000017323 -0.000050194 -0.000010409 -0.000036163 -0.000035864 -0.000025749 -0.000017481 -0.000040921 -0.000017499 -0.000020330 0.000007862 0.000023870 0.000011171 0.000007811 0.000026232 -0.000023327 0.000091354 0.000074583 -0.000037517 -0.000003486 -0.000020941 0.000032287 0.000012037 -0.000007194 0.000006229 -0.000069903 -0.000063527 -0.000038452 0.000004738 -0.000010577 -0.000000882 0.000015171 0.000011584 -0.000046167 -0.000021106 0.000000559 0.000008979 0.000016990 -0.000017705 -0.000004398 -0.000001952 0.000007381 -0.000030036 -0.000071230 0.000040878 -0.000021551 -0.000008759 0.000016349 -0.000006274 -0.000001518 0.000015655 0.000002609 0.000004121 0.000032438 0.000039632 0.000087322 0.000009795 0.000008716 0.000005216 -0.000013114 -0.000007789 -0.000015571 0.000018361 0.000003981 0.000002675 0.000002031 -0.000001491 0.000014995 -0.000001820 0.000001392 -0.000006249 0.000014222 -0.000003264 0.000009981 -0.000003721 0.000016437 0.000005328 -0.000003094 0.000007142 -0.000020562 -0.000007903 0.000001942 -0.000005450 -0.000003917 0.000007380 -0.000001415 -0.000000360 0.000009019 0.000007123 -0.000000165 0.000000632 0.000004708 0.000003536 0.000005141 0.000000379 -0.000009755 0.000008244 -0.000002881 0.000000169 -0.000006142 0.000024824 -0.000019195 -0.000003307 -0.000006878 0.000000757 0.000006276 -0.000005524 0.000001924 -0.000002382 -0.000012955 -0.000008548 0.000013621 -0.000032960 0.000013902 0.000001529 0.000010922 0.000006527 -0.000003116 0.000007209 0.000002026 -0.000002738 0.000008034 -0.000003826 -0.000016295 336.21039999999977 AuxInfo=1/0/N:26,25,19,23,10,18,17,16,11,15,13,12,8,7,24,20,22,21,9,14,6,4,2,5,3,1/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:46OO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s9;s10s12;s1s2s8;s9;s12;s13;s15;s15;s4s16;s3s17s20;s5s18;s19;s6s22s23;s3;s5;s7;s8;s9;s10;s10;s11;s11;s16;s17;s18;s19;s23;s4;s25;s25;s25;s6;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000220995 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:26,25,19,23,10,18,17,16,11,15,13,12,8,7,24,20,22,21,9,14,6,4,2,5,3,1/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:46OO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s9;s10s12;s1s2s8;s9;s12;s13;s15;s15;s4s16;s3s17s20;s5s18;s19;s6s22s23;s3;s5;s7;s8;s9;s10;s10;s11;s11;s16;s17;s18;s19;s23;s4;s25;s25;s25;s6;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25048.inp" -scrdir="/scratch/" chk=000220995-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220995 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000315 0.000069 0.035774 0.013284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.184222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2322.4052417041 300 704 300 94 94 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 46 46 46 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 0 336.21039999999977 AuxInfo=1/0/N:26,25,19,23,10,18,17,16,11,15,13,12,8,7,24,20,22,21,9,14,6,4,2,5,3,1/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:46OO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s9;s10s12;s1s2s8;s9;s12;s13;s15;s15;s4s16;s3s17s20;s5s18;s19;s6s22s23;s3;s5;s7;s8;s9;s10;s10;s11;s11;s16;s17;s18;s19;s23;s4;s25;s25;s25;s6;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317979 0.000000 6.634755 6.735934 0.000000 6.728328 7.647228 2.679929 0.000000 7.814377 8.622001 10.299320 9.303711 0.000000 8.936294 9.274645 9.848141 9.168477 2.677572 0.000000 2.454558 3.678319 6.436015 6.069142 5.495330 6.537672 0.000000 2.422643 2.499830 6.206401 6.496182 6.259663 6.894381 1.558127 0.000000 3.729843 4.899026 5.753569 4.991172 5.068572 5.789897 1.566375 2.630088 0.000000 3.541103 3.113956 5.077376 5.748343 6.711288 6.750107 2.630540 1.559154 2.886360 0.000000 1.489194 3.553569 6.456774 6.006496 6.768241 8.009601 1.558638 2.462690 2.577747 3.545159 0.000000 3.941777 4.814719 4.229606 3.725368 6.354088 6.601093 2.517966 2.962733 1.524565 2.526838 3.097518 0.000000 3.827126 3.995603 3.782533 4.231337 7.079310 7.062113 2.911631 2.553315 2.537459 1.517803 3.513790 1.420150 0.000000 1.407917 1.241989 6.404985 6.912255 7.618901 8.419408 2.464631 1.539838 3.741922 2.547359 2.374272 3.835355 3.295639 0.000000 4.990846 5.812762 6.574796 5.828188 3.791880 4.247505 2.577361 3.329106 1.543125 3.390218 3.931951 2.582809 3.356534 4.742844 0.000000 4.879170 5.950112 3.672355 2.430092 7.119587 7.288295 3.725092 4.329553 2.561275 3.832289 3.946662 1.415609 2.454273 5.007636 3.512062 0.000000 4.690921 4.582891 2.517223 3.730750 8.376574 8.109118 4.258884 3.774690 3.843263 2.562066 4.587243 2.455354 1.417483 4.170363 4.639356 2.830346 0.000000 5.575292 6.539880 7.973349 7.049569 2.516580 3.732840 3.151016 4.081713 2.552230 4.514016 4.453770 3.886080 4.694666 5.443036 1.424175 4.737438 6.025591 0.000000 5.949176 6.374481 6.263012 5.763802 4.214339 3.723238 3.682090 3.986394 2.596625 3.496279 5.056045 2.955728 3.410119 5.462108 1.413419 3.744609 4.453065 2.439480 0.000000 5.584341 6.362352 2.365567 1.398154 8.396301 8.291828 4.846068 5.142097 3.850261 4.350241 4.925408 2.446852 2.833194 5.623067 4.740939 1.404469 2.456197 6.046187 4.701178 0.000000 5.496307 5.758843 1.410807 2.445822 8.959396 8.666538 5.057506 4.911900 4.349825 3.847036 5.191392 2.825719 2.444936 5.261968 5.203216 2.446232 1.406756 6.595517 5.000906 1.424828 0.000000 6.876984 7.620003 8.906838 8.016241 1.412672 2.447154 4.461070 5.170909 3.852315 5.445346 5.829222 5.031951 5.728244 6.607342 2.453595 5.826072 6.994967 1.405233 2.808383 7.061226 7.574775 0.000000 7.195161 7.488530 7.425674 6.924489 3.668447 2.432486 4.863876 5.107730 3.897068 4.648558 6.314051 4.368440 4.746185 6.634113 2.464983 5.065868 5.708396 2.828767 1.415426 5.962898 6.247601 2.441285 0.000000 7.602225 8.051734 8.674156 7.971601 2.364242 1.398228 5.184831 5.616465 4.391853 5.508151 6.644909 5.236945 5.757726 7.139274 2.849300 5.974017 6.867839 2.459104 2.440692 7.035598 7.433921 1.425199 1.403372 0.000000 7.066743 6.701710 1.464348 4.143042 11.141099 10.557146 7.121194 6.582322 6.655827 5.344175 7.167350 5.160684 4.348058 6.636193 7.428986 4.900028 2.932318 8.843799 7.030360 3.716318 2.458994 9.735951 8.133754 9.427100 0.000000 7.618150 8.678880 10.886873 9.754434 1.462594 4.138814 5.500085 6.453479 5.313120 7.199605 6.546203 6.754131 7.574505 7.632846 4.357990 7.509178 8.936777 2.935228 5.146700 8.867998 9.508648 2.461813 4.897497 3.715834 11.776111 0.000000 3.035587 4.228111 7.507316 7.019729 4.790425 6.178638 1.104045 2.180598 2.187189 3.426331 2.182730 3.464114 3.920233 3.078452 2.682253 4.626820 5.303537 2.721784 3.926152 5.838171 6.116414 3.961872 4.880597 4.900302 8.194499 4.626203 0.000000 3.136263 2.797013 7.149798 7.499190 5.927539 6.578707 2.211369 1.104613 3.313242 2.167981 3.269729 3.878878 3.453845 2.135693 3.595532 5.282478 4.658955 4.076191 4.190095 6.133920 5.869483 4.967767 5.071824 5.413188 7.436500 6.133886 2.320160 0.000000 4.062355 5.630935 6.164518 4.935928 5.148381 6.173806 2.160840 3.529764 1.111534 3.941685 2.664313 2.144386 3.409412 4.419234 2.142094 2.631834 4.575337 2.745419 3.301924 4.020513 4.814229 4.081726 4.489504 4.806829 7.218992 5.190221 2.562180 4.217255 0.000000 3.819005 2.710873 5.117299 6.260881 7.680237 7.603686 3.529154 2.182238 3.959411 1.105078 4.205820 3.444669 2.179874 2.616257 4.480399 4.625071 2.687226 5.570627 4.474863 4.885071 4.085695 6.443231 5.533598 6.432290 5.079618 8.175384 4.298995 2.607173 4.982656 0.000000 4.461528 3.980371 5.596043 6.184854 6.078867 5.829469 3.074109 2.167836 3.076295 1.106960 4.300142 2.935722 2.157544 3.443584 3.037702 4.228958 3.163990 4.109621 2.829560 4.815106 4.380879 4.804276 3.779572 4.671504 5.865062 6.746663 3.633044 2.333726 4.187312 1.779024 0.000000 2.091007 4.293564 7.439171 6.748368 6.757394 8.330582 2.237998 3.327182 3.220196 4.561083 1.101681 3.999913 4.575092 3.179271 4.435759 4.720884 5.665146 4.645260 5.706575 5.781423 6.188102 6.006162 6.872226 7.005381 8.206265 6.300479 2.374630 3.925233 3.006008 5.235006 5.227176 0.000000 2.097638 4.072875 5.675366 5.054344 7.287966 8.365551 2.223311 3.085561 2.620678 3.758146 1.104001 2.698691 3.269538 2.985532 4.142683 3.207802 4.129976 4.864283 5.152124 4.082102 4.473819 6.258208 6.497641 6.972683 6.505178 7.143876 3.044135 4.059167 2.533195 4.412688 4.581984 1.806229 0.000000 5.381161 6.741160 4.519000 2.642245 6.911044 7.265589 4.086448 4.995970 2.794507 4.717118 4.231647 2.192041 3.454435 5.702202 3.638673 1.094721 3.924861 4.647434 4.026247 2.153514 3.430456 5.718116 5.239553 5.981185 5.842481 7.207230 4.830136 5.901502 2.434054 5.593640 5.037250 4.792392 3.473332 0.000000 5.044611 4.424837 2.815399 4.622999 9.051554 8.657628 4.896484 4.086488 4.709988 2.767992 5.226929 3.443079 2.173882 4.310124 5.416173 3.925194 1.094946 6.775180 5.135650 3.453911 2.180727 7.679579 6.291217 7.476530 2.644671 9.650595 5.907184 4.846056 5.530248 2.444468 3.349826 6.326416 4.884844 5.019740 0.000000 5.247870 6.495077 8.437198 7.388982 2.801177 4.616945 3.001171 4.180346 2.735560 4.935535 4.058651 4.230061 5.123564 5.344557 2.185526 5.046949 6.492704 1.096372 3.434624 6.420698 7.041228 2.172458 3.924912 3.452021 9.343061 2.632703 2.333870 4.193416 2.633047 5.975131 4.727653 4.002934 4.564572 4.853415 7.266986 0.000000 5.937158 6.199231 5.278879 5.027965 5.307332 4.599956 3.935278 4.016531 2.810634 3.141762 5.166879 2.564325 2.781817 5.382663 2.172893 3.238996 3.584241 3.433634 1.094356 3.937916 4.084413 3.902441 2.170720 3.425796 6.006724 6.223332 4.440274 4.391579 3.595928 4.017213 2.560249 5.967316 5.098563 3.737527 4.251647 4.342492 0.000000 8.016641 8.109978 7.511317 7.192338 4.517954 2.649625 5.777262 5.847051 4.787678 5.152972 7.215093 5.004589 5.213507 7.353801 3.460648 5.597163 5.971036 3.922497 2.193448 6.295182 6.465927 3.427457 1.093866 2.153963 8.129215 5.841488 5.877645 5.803856 5.421817 5.913474 4.208938 7.846684 7.338271 5.839847 6.455573 5.018541 2.518505 0.000000 7.230004 7.939477 2.121753 0.994167 10.149913 9.871568 6.763221 7.015145 5.774957 6.137116 6.670595 4.400112 4.637721 7.334602 6.607225 3.240102 3.842470 7.886339 6.433608 1.953413 2.441562 8.830211 7.572210 8.700790 3.519423 10.649560 7.762641 8.021555 5.820053 6.498727 6.599949 7.470408 5.715567 3.603627 4.559160 8.265205 5.594298 7.742694 0.000000 6.461621 5.967960 2.126867 4.654673 11.289940 10.895976 6.862867 6.215925 6.636456 5.108533 6.763624 5.205570 4.268480 6.036266 7.546301 5.119109 2.913818 8.928320 7.302410 4.074435 2.768838 9.905494 8.479208 9.712371 1.106560 11.830252 7.943981 7.074934 7.221988 4.701610 5.783795 7.797206 6.151212 6.102730 2.441494 9.337848 6.344955 8.572461 4.127987 0.000000 7.328740 6.734617 2.126707 4.678163 10.839772 10.039193 7.158950 6.487635 6.670418 5.097789 7.428848 5.227415 4.277807 6.707306 7.242124 5.146519 2.915238 8.659553 6.669942 4.095264 2.777577 9.430663 7.653200 8.989234 1.106715 11.583681 8.184094 7.227424 7.356110 4.777644 5.444630 8.504441 6.885135 6.134393 2.431065 9.261510 5.613422 7.536446 4.147451 1.810821 0.000000 8.040965 7.708138 2.053036 4.533303 12.124027 11.474951 8.161096 7.667222 7.646538 6.442688 8.137931 6.132956 5.411620 7.673913 8.421673 5.713119 4.003306 9.838489 7.991009 4.417511 3.339394 10.716704 9.059458 10.373229 1.099640 12.771045 9.241707 8.532739 8.142628 6.168147 6.948714 9.150482 7.412164 6.570746 3.739284 10.339049 6.949304 8.999539 3.727019 1.805977 1.805457 0.000000 9.193456 9.644025 10.612007 9.815316 2.120186 0.994051 6.802423 7.267226 6.163614 7.316152 8.233476 7.142417 7.682566 8.756151 4.653116 7.849831 8.812793 3.844315 4.394796 8.943802 9.383775 2.444484 3.241616 1.954169 11.357858 3.514175 6.296108 6.889309 6.444340 8.195426 6.445708 8.430322 8.660846 7.746661 9.389255 4.549794 5.361242 3.610173 10.567670 11.651427 10.882290 12.294382 0.000000 6.897464 7.894197 10.755747 9.802524 2.126761 4.673216 4.948025 5.817146 5.070627 6.732302 5.956864 6.559127 7.263377 6.896016 4.287126 7.459266 8.665121 2.919207 5.214807 8.817653 9.353299 2.779960 5.144145 4.094596 11.566074 1.107057 3.962241 5.406672 5.040738 7.647381 6.353557 5.672197 6.684809 7.264572 9.314714 2.427480 6.254852 6.134123 10.673073 11.520919 11.388414 12.594590 4.141442 0.000000 7.483924 8.800030 10.605862 9.242323 2.126622 4.657996 5.393139 6.555205 5.061918 7.308273 6.273596 6.494085 7.480397 7.674348 4.282251 7.082656 8.813411 2.921407 5.197295 8.465101 9.244573 2.776543 5.123981 4.081483 11.598312 1.106999 4.600021 6.413654 4.717548 8.339232 6.967094 5.952633 6.754569 6.642611 9.618211 2.428517 6.226696 6.107431 10.176069 11.672649 11.495123 12.557035 4.129224 1.811099 0.000000 8.626779 9.650019 11.962228 10.799497 2.052124 4.526262 6.567238 7.478085 6.412289 8.235501 7.587380 7.847384 8.653927 8.636769 5.421717 8.584422 10.013827 4.005964 6.118463 9.939991 10.589550 3.342036 5.709180 4.415149 12.848123 1.099712 5.655731 7.086295 6.272714 9.187302 7.739597 7.283699 8.208725 8.251715 10.711528 3.727559 7.207262 6.568744 11.700427 12.912649 12.631139 13.841765 3.718872 1.804943 1.805113 0.000000 C20H20O6 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 0 336.21039999999977 AuxInfo=1/0/N:26,25,19,23,10,18,17,16,11,15,13,12,8,7,24,20,22,21,9,14,6,4,2,5,3,1/CRV:3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:46OO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s7;s9;s10s12;s1s2s8;s9;s12;s13;s15;s15;s4s16;s3s17s20;s5s18;s19;s6s22s23;s3;s5;s7;s8;s9;s10;s10;s11;s11;s16;s17;s18;s19;s23;s4;s25;s25;s25;s6;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2822070 0.1244708 0.1018558 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16234 LenP2D= 50776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.96D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 284 284 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1223.52603468203 -1223.49304807054 0.032986611497 -1223.78638422572 -0.293336155183 -1223.49505523820 0.291328987522 -1223.88599062169 -0.390935383492 -1223.91694430188 -0.030953680187 -1223.92063707164 -0.003692769764 -1223.92104389283 -0.000406821191 -1223.92107286728 -0.000028974452 -1223.92107807191 -0.000005204626 -1223.92113620322 -0.000058131312 -1223.92114343195 -0.000007228727 -1223.92114293342 0.000000498534 -1223.92114354786 -0.000000614447 -1223.92114355649 -0.000000008623 -1223.92114355703 -0.000000000541 -1223.92114355732 -0.000000000295 -1223.92114355739 -0.000000000070 -1223.92114355732 0.000000000070 -1223.92114356 19 1.218170420263e+03 -7.503361513808e+03 2.738864708283e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652420 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= 730000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 5.17D+02 1.01D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.47D+02 2.11D+00. 138 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 6.01D-01 6.95D-02. 138 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 4.66D-04 1.20D-03. 108 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 5.47D-08 1.71D-05. 13 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 5.18D-12 2.49D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 3.70D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 676 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.960 -18.439 204.566 -11.578 4.646 194.640 511.078 -39.004 360.300 -22.935 4.146 407.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9686.900S Tue Dec 5 06:28:01 2017 -18.81338 -18.81157 -18.80195 -18.78900 -18.78833 -18.75621 -10.02271 -9.97273 -9.97155 -9.96868 -9.96838 -9.96745 -9.96445 -9.95951 -9.93036 -9.92986 -9.92880 -9.91954 -9.91682 -9.91585 -9.91579 -9.91457 -9.91131 -9.90719 -9.90627 -9.90374 -1.00243 -0.99193 -0.99081 -0.96221 -0.96212 -0.93645 -0.80475 -0.78174 -0.75880 -0.72188 -0.70111 -0.69413 -0.68700 -0.67463 -0.65925 -0.64297 -0.63004 -0.59715 -0.56426 -0.56164 -0.55473 -0.54300 -0.51845 -0.50704 -0.50176 -0.49761 -0.47871 -0.46527 -0.45871 -0.44206 -0.43541 -0.43143 -0.42980 -0.42666 -0.41988 -0.40721 -0.40680 -0.40366 -0.40046 -0.38812 -0.38684 -0.38115 -0.36896 -0.36600 -0.36023 -0.35872 -0.35143 -0.35015 -0.34635 -0.33143 -0.33062 -0.31363 -0.30923 -0.30784 -0.30115 -0.30039 -0.29863 -0.29756 -0.29349 -0.28525 -0.27720 -0.27122 -0.24887 -0.22217 -0.21809 -0.21741 -0.18705 -0.18549 -0.04524 -0.04232 -0.03652 -0.03066 -0.02666 0.01191 0.01333 0.03794 0.06662 0.07414 0.07771 0.08224 0.08472 0.08610 0.08928 0.09323 0.09520 0.10020 0.10536 0.11696 0.12172 0.12552 0.13264 0.13785 0.14415 0.14450 0.15123 0.15420 0.15606 0.15826 0.16460 0.16865 0.17089 0.17630 0.18163 0.18524 0.18693 0.19520 0.20191 0.20515 0.21231 0.21506 0.21786 0.22191 0.23143 0.23765 0.24368 0.24772 0.25789 0.26327 0.27356 0.27475 0.27987 0.28151 0.28950 0.29613 0.29917 0.30518 0.31092 0.31923 0.32402 0.33256 0.33570 0.33748 0.34537 0.34859 0.35417 0.35798 0.36774 0.37191 0.37709 0.38009 0.38441 0.38842 0.39134 0.39362 0.39745 0.40449 0.40983 0.41620 0.41712 0.42294 0.42852 0.43322 0.44499 0.44863 0.45261 0.46329 0.47203 0.47755 0.47946 0.49120 0.50013 0.51150 0.51530 0.52105 0.53325 0.54098 0.55828 0.56676 0.57176 0.57789 0.58634 0.59514 0.59798 0.61248 0.61431 0.62413 0.64128 0.65608 0.66327 0.68011 0.69768 0.70220 0.71149 0.71226 0.71591 0.72978 0.73562 0.75982 0.77583 0.78527 0.80155 0.80949 0.81469 0.81721 0.82387 0.84396 0.85486 0.87160 0.89301 0.90131 0.90782 0.91510 0.92121 0.93544 0.95847 0.96257 0.96606 0.97172 0.98759 1.00384 1.01007 1.01960 1.02491 1.03980 1.04048 1.04279 1.05502 1.06968 1.07770 1.08066 1.08568 1.10064 1.10702 1.12218 1.13015 1.13305 1.15065 1.16190 1.17730 1.20351 1.21639 1.22453 1.25802 1.28313 1.29887 1.32709 1.34186 1.36411 1.42677 1.43889 1.49284 1.58705 1.66431 1.73384 1.74438 1.75902 1.77964 1.79920 22.27218 22.36793 22.41666 22.49746 22.50139 22.51344 22.53546 22.56466 22.58953 22.60582 22.61296 22.65154 22.66487 22.69758 22.71841 22.71937 22.73321 22.74254 22.79130 22.81788 41.49866 41.52468 41.52831 41.54228 41.54815 41.55758 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 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.193622 -0.213165 -0.322044 -0.428888 -0.324003 -0.427988 -0.213323 -0.241309 -0.400141 -0.695343 -0.353114 0.399155 0.429853 0.174357 0.501827 -0.598512 -0.606836 -0.536189 -0.392284 0.125068 0.206178 0.206997 -0.357350 0.120221 -0.523314 -0.522549 0.263283 0.268423 0.228793 0.259887 0.249019 0.227857 0.250574 0.269420 0.257537 0.238931 0.258731 0.252028 0.380824 0.232499 0.227098 0.244853 0.379290 0.224520 0.226556 0.246198 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 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.193622 -0.213165 -0.322044 -0.048064 -0.324003 -0.048699 0.049960 0.027113 -0.171348 -0.186437 0.125317 0.399155 0.429853 0.174357 0.501827 -0.329092 -0.349299 -0.297259 -0.133553 0.125068 0.206178 0.206997 -0.105321 0.120221 0.181136 0.174725 0.00000 -7.41020023e-01 -4.04786050e-01 4.63797659e-01 3.05959659e+02 -1.84389703e+01 2.04565835e+02 -1.15778719e+01 4.64626907e+00 1.94639927e+02 -4.6641 0.0009 0.0009 0.0010 4.0682 7.4044 19.0513 32.5246 35.4144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7601 32.5146 35.3529 44.6354 72.2474 80.1131 89.7759 109.5684 138.4583 141.3738 163.9286 173.2986 181.8053 192.5131 227.7712 232.2859 245.1398 250.7419 263.0237 273.2057 302.0920 326.3599 346.3379 351.2885 382.2531 411.6722 440.7952 444.8380 462.3322 479.3652 487.5306 491.6232 494.6694 520.7254 538.4518 561.8720 574.3077 597.7076 611.1292 621.2275 660.4264 675.8133 682.3384 712.7908 718.0492 734.3602 754.0841 772.4716 780.4466 802.5898 827.1642 836.0376 845.4955 849.9265 876.8388 881.9666 904.6337 947.2331 953.1758 967.6711 977.9032 987.1828 1007.0300 1019.5893 1028.2089 1092.9564 1108.0441 1115.2457 1117.0270 1118.2506 1126.8085 1142.7076 1153.8930 1155.7860 1171.9304 1174.2492 1182.2788 1186.7467 1191.5695 1208.9152 1214.4715 1221.9418 1240.3855 1256.4899 1263.0472 1274.1593 1280.9197 1299.0917 1306.8730 1317.0422 1324.8324 1342.6793 1367.1185 1403.6484 1414.3909 1421.1288 1441.1888 1445.8297 1449.9869 1465.8577 1466.1464 1467.7104 1473.1266 1475.3149 1481.3971 1503.3399 1508.0997 1599.0944 1609.4374 1620.7001 1631.1370 1693.9748 2948.8382 2964.7099 2968.6250 2985.9495 3020.3620 3022.2375 3040.5364 3049.1560 3054.1865 3059.8289 3095.9687 3127.1474 3129.5981 3131.3005 3144.8626 3147.2993 3151.5561 3171.6350 3514.4283 3516.3238 4.3710 5.8740 8.2296 4.8309 4.6027 5.7628 3.6313 5.3083 4.2746 6.3874 3.6574 3.4221 2.5805 1.7652 2.9784 2.5023 2.7225 2.6330 2.9480 4.0751 2.6712 4.1643 4.8699 5.5381 4.3356 6.5343 3.1792 3.0875 5.2614 5.1634 1.1268 5.0425 1.1288 5.6608 4.7383 4.4173 6.7118 4.4788 4.5429 6.6385 8.4030 5.2463 5.6708 4.5286 3.7529 5.0864 4.2042 4.2710 3.5425 3.9930 1.7162 1.8884 2.0218 1.5235 2.3786 1.7998 4.3125 1.9812 2.1053 4.9242 2.3540 3.5674 4.7428 2.3377 2.9566 3.5619 2.7604 2.2228 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