Gaussian 09 GINC-KIMIK2131 CBGUSER 000051051 EM64L-G09RevD.01 16-May-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 304.2181999999998 0 1 AuxInfo=1/0/N:15,24,22,23,20,21,18,19,16,17,8,14,7,12,9,13,11,10,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1/rA:42O1O1NNNN2CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4;;s1s3s9;s2s5s8;s4;s6s9;s3s6;s4;s9;s13;s12;s12;s16;s17s20;s18;s19;s22s23;s7;s7;s8;s8;s5;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21275.inp" -scrdir="/scratch/" chk=000051051.chk nprocshared=8 mem=31GB #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 000051051 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 10 11 7 10 14 8 12 15 7 11 29 13 14 25 26 11 27 28 10 13 16 18 19 17 30 31 32 33 20 34 21 35 22 36 23 37 21 38 39 24 40 24 41 42 1.2273 1.2283 1.4546 1.3975 1.383 1.4404 1.4036 1.4654 1.446 1.3881 1.0155 1.4051 1.2922 1.0955 1.0946 1.5125 1.0971 1.0958 1.481 1.4014 1.3988 1.3984 1.3983 1.3993 1.1002 1.0958 1.0955 1.0951 1.3941 1.0863 1.396 1.0874 1.395 1.0861 1.395 1.0855 1.3937 1.0861 1.0862 1.3947 1.086 1.3949 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 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 7 7 10 8 8 12 7 7 11 13 3 3 3 5 5 25 4 4 4 11 11 27 10 10 13 1 1 3 2 2 5 4 4 18 6 6 9 3 3 6 4 4 4 31 31 32 9 9 20 13 13 21 12 12 22 12 12 23 16 16 21 17 17 20 18 18 24 19 19 24 22 22 23 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 10 14 14 12 15 15 11 29 29 14 5 25 26 25 26 26 11 27 28 27 28 28 13 16 16 3 9 9 5 8 8 18 19 19 9 17 17 6 30 30 31 32 33 32 33 33 20 34 34 21 35 35 22 36 36 23 37 37 21 38 38 20 39 39 24 40 40 24 41 41 23 42 42 118.6702 119.7779 121.5519 121.5389 118.6824 119.7757 122.8135 117.5148 119.6624 117.2773 112.4793 109.2689 110.203 108.9398 107.2406 108.6188 109.8778 111.5449 110.9772 106.2848 111.9518 106.0699 118.7786 120.3925 120.8289 125.1672 120.1153 114.7175 125.058 123.4852 111.4566 120.2489 120.2323 119.5189 122.2576 118.9444 118.7981 125.4171 114.5491 120.0335 111.2677 111.2953 110.6021 106.5474 109.6208 107.3508 119.6446 121.38 118.9754 120.5539 120.2337 119.2124 120.2406 122.2029 117.5515 120.2329 122.5078 117.2505 120.065 119.9805 119.9545 120.1096 119.9233 119.9671 119.999 120.0339 119.9669 120.002 120.0212 119.9765 120.0067 120.0052 119.9882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 14 14 14 7 7 14 14 7 7 10 10 12 12 12 15 15 15 8 8 15 15 8 8 8 12 12 12 11 11 11 29 29 29 7 7 29 29 14 14 13 13 4 4 27 27 28 28 13 13 16 16 10 10 16 16 10 10 13 13 4 4 19 19 4 4 18 18 6 6 9 9 9 9 34 34 13 13 35 35 12 12 36 36 12 12 37 37 16 16 38 38 18 18 40 40 19 19 41 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 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 7 7 7 7 7 7 10 10 10 10 14 14 14 14 8 8 8 8 8 8 12 12 12 12 15 15 15 15 15 15 7 7 7 7 7 7 11 11 11 11 13 13 14 14 11 11 11 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 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 5 25 26 5 25 26 1 9 1 9 6 30 6 30 11 27 28 11 27 28 18 19 18 19 31 32 33 31 32 33 3 25 26 3 25 26 2 8 2 8 9 17 3 30 2 5 2 5 2 5 1 3 1 3 6 17 6 17 20 34 20 34 22 36 22 36 23 37 23 37 21 35 21 35 21 38 21 38 20 39 20 39 24 40 24 40 24 41 24 41 17 39 17 39 23 42 23 42 22 42 22 42 89.9898 -148.8947 -29.6176 -90.0053 31.1102 150.3872 -0.0218 -179.9608 179.9733 0.0343 179.9757 -0.2503 -0.0193 179.7547 -59.8191 -177.421 64.538 119.552 1.9501 -116.0909 159.3661 -20.6183 -19.9983 160.0173 133.9273 15.259 -103.9812 -46.6902 -165.3585 75.4012 89.5759 -31.7278 -149.1094 -89.3091 149.3873 32.0057 -0.0044 179.8478 178.8575 -1.2903 0.0094 -179.9792 -0.0043 -179.7668 -29.9992 150.1458 90.8273 -89.0276 -153.7898 26.3552 -179.9708 -0.0285 0.0346 179.977 0.0077 179.9963 -179.9978 -0.0091 179.9985 0.0001 0.004 -179.9944 -179.9657 -0.8014 0.0188 179.1831 179.9714 -1.142 -0.0131 178.8735 179.998 0.0043 0.009 -179.9847 0.0014 179.9967 179.9998 -0.0049 -0.0038 -179.9933 179.99 0.0005 -0.0157 179.8094 -179.218 0.607 0.0041 179.8407 -178.9396 0.8969 -0.0014 179.988 -179.9968 -0.0073 0.0066 179.9954 -179.8186 0.1702 -0.0009 -179.9897 -179.8375 0.1737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14003 LenP2D= 43927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.77D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00419 0.00437 0.00868 0.00968 0.01134 0.01394 0.01401 0.01576 0.01615 0.01758 0.01861 0.01920 0.01983 0.02008 0.02067 0.02119 0.02125 0.02132 0.02135 0.02151 0.02154 0.02156 0.02156 0.02158 0.02159 0.02165 0.02170 0.02178 0.02231 0.02419 0.03309 0.04379 0.05073 0.05567 0.06542 0.06625 0.07157 0.07475 0.09941 0.10149 0.13219 0.13669 0.15196 0.15682 0.15915 0.15979 0.15996 0.15999 0.16000 0.16000 0.16004 0.16004 0.16046 0.16052 0.16123 0.16292 0.21633 0.21995 0.22000 0.22072 0.22157 0.22575 0.22709 0.23207 0.23511 0.24032 0.24499 0.24644 0.24818 0.24919 0.25132 0.25244 0.25728 0.27608 0.31062 0.33666 0.33875 0.34061 0.34087 0.34197 0.34213 0.34257 0.34332 0.34412 0.34966 0.35124 0.35240 0.35254 0.35266 0.35267 0.35275 0.35311 0.35499 0.35985 0.36757 0.38836 0.39498 0.39864 0.40951 0.42038 0.42279 0.42608 0.43608 0.44873 0.45037 0.45126 0.45672 0.46024 0.46192 0.46330 0.46488 0.46679 0.47441 0.47963 0.49923 0.50990 0.66023 0.86053 0.91676 RFO step: Lambda=-1.37689277D-08. 1 2 0.00097422 0.00000039 0.00000014 0.00000003 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 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 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 2.40690 2.39097 2.81472 2.69693 2.64472 2.75082 2.66487 2.77986 2.75103 2.62611 1.93345 2.66766 2.49134 2.08098 2.08098 2.93235 2.09019 2.09400 2.77860 2.71457 2.68349 2.70105 2.70303 2.68739 2.06887 2.09287 2.08168 2.09376 2.65293 2.06915 2.65370 2.06719 2.66308 2.06611 2.66389 2.06788 2.69238 2.06921 2.07013 2.67144 2.07198 2.67093 2.07194 2.06878 2.02816 2.12123 2.13311 2.09870 2.06450 2.08870 2.11265 2.03193 2.12152 2.04312 1.96322 1.88444 1.87844 1.89503 1.90473 1.93848 1.98618 1.89560 1.93257 1.86202 1.92404 1.85734 2.08567 2.09951 2.09798 2.08951 2.20270 1.99097 2.13266 2.14081 2.00871 2.10395 2.12588 2.05323 2.13407 2.06961 2.07946 2.17761 2.01669 2.08877 1.94129 1.90750 1.95142 1.88294 1.89910 1.87933 2.09261 2.06575 2.12482 2.09539 2.05934 2.12845 2.10885 2.09996 2.07437 2.10861 2.11181 2.06268 2.09539 2.09625 2.09155 2.10553 2.08934 2.08831 2.11412 2.07570 2.09335 2.11367 2.07509 2.09438 2.06772 2.10811 2.10730 1.20563 -2.98693 -0.89305 -1.89687 0.19375 2.28764 -0.03126 3.11442 3.07095 -0.06655 -3.12588 0.03190 0.05717 -3.06824 -1.32630 2.88585 0.85243 1.54834 -0.52269 -2.55612 3.07106 -0.08794 0.20011 -2.95889 2.30541 0.22823 -1.85074 -1.10156 3.10444 1.02547 1.59070 -0.49376 -2.60905 -1.35632 2.84240 0.72711 0.05235 -3.13631 2.98932 -0.19934 -0.01971 3.13202 -0.01032 3.11447 -0.61613 2.57278 1.47402 -1.62026 -2.79941 0.38950 -3.10024 0.03696 0.03475 -3.11123 0.00460 3.13601 -3.13040 0.00101 -3.13859 0.00361 -0.00364 3.13856 3.10766 -0.03664 -0.01723 3.12166 -3.10533 0.05030 0.01934 -3.10822 3.13362 -0.00515 0.00184 -3.13693 0.00343 -3.13975 -3.13879 0.00121 -0.00208 -3.14129 3.13658 -0.00263 0.00380 -3.14134 -3.13513 0.00291 -0.00807 -3.13882 3.11987 -0.01088 -0.00058 3.13863 -3.14058 -0.00137 0.00797 3.13775 -3.13004 -0.00026 -0.00584 -3.13563 3.12479 -0.00500 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00004 -0.00008 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00038 -0.00052 -0.00056 -0.00049 -0.00063 -0.00067 0.00007 0.00008 0.00019 0.00019 -0.00006 -0.00019 -0.00018 -0.00031 -0.00064 -0.00061 -0.00064 0.00001 0.00005 0.00001 0.00043 0.00044 -0.00023 -0.00021 -0.00061 -0.00067 -0.00061 0.00004 -0.00002 0.00004 0.00140 0.00147 0.00154 0.00044 0.00051 0.00058 -0.00044 -0.00032 0.00057 0.00068 0.00009 0.00007 0.00002 0.00017 -0.00063 -0.00075 -0.00068 -0.00080 -0.00060 -0.00072 -0.00007 -0.00008 -0.00009 -0.00009 -0.00006 -0.00004 -0.00005 -0.00003 0.00004 0.00003 0.00003 0.00002 -0.00006 -0.00009 -0.00008 -0.00010 0.00008 0.00014 0.00009 0.00016 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00004 -0.00004 -0.00010 -0.00010 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00005 0.00005 -0.00004 -0.00004 -0.00004 -0.00004 2.40685 2.39097 2.81475 2.69700 2.64465 2.75086 2.66482 2.77981 2.75098 2.62610 1.93345 2.66765 2.49137 2.08098 2.08099 2.93236 2.09018 2.09399 2.77861 2.71458 2.68348 2.70106 2.70304 2.68739 2.06888 2.09289 2.08167 2.09376 2.65294 2.06915 2.65370 2.06719 2.66308 2.06611 2.66389 2.06788 2.69238 2.06921 2.07013 2.67145 2.07198 2.67094 2.07194 2.06878 2.02818 2.12122 2.13310 2.09874 2.06455 2.08875 2.11278 2.03191 2.12158 2.04310 1.96325 1.88443 1.87848 1.89491 1.90484 1.93843 1.98615 1.89558 1.93255 1.86202 1.92407 1.85739 2.08568 2.09949 2.09799 2.08950 2.20272 1.99095 2.13272 2.14077 2.00869 2.10395 2.12588 2.05323 2.13408 2.06962 2.07945 2.17765 2.01674 2.08869 1.94133 1.90750 1.95140 1.88297 1.89908 1.87929 2.09261 2.06578 2.12479 2.09539 2.05935 2.12844 2.10884 2.09998 2.07436 2.10860 2.11181 2.06269 2.09538 2.09626 2.09154 2.10553 2.08934 2.08830 2.11413 2.07570 2.09335 2.11368 2.07508 2.09437 2.06771 2.10811 2.10730 1.20526 -2.98745 -0.89361 -1.89736 0.19312 2.28696 -0.03118 3.11450 3.07114 -0.06636 -3.12594 0.03170 0.05699 -3.06855 -1.32694 2.88524 0.85179 1.54835 -0.52265 -2.55611 3.07149 -0.08749 0.19988 -2.95910 2.30480 0.22756 -1.85135 -1.10153 3.10442 1.02550 1.59210 -0.49229 -2.60751 -1.35588 2.84291 0.72769 0.05191 -3.13663 2.98989 -0.19866 -0.01962 3.13209 -0.01030 3.11463 -0.61676 2.57203 1.47334 -1.62106 -2.80001 0.38877 -3.10032 0.03688 0.03467 -3.11133 0.00454 3.13596 -3.13045 0.00098 -3.13855 0.00364 -0.00362 3.13858 3.10759 -0.03672 -0.01731 3.12155 -3.10525 0.05044 0.01943 -3.10806 3.13365 -0.00513 0.00185 -3.13693 0.00342 -3.13976 -3.13879 0.00121 -0.00207 -3.14128 3.13660 -0.00262 0.00381 -3.14133 -3.13510 0.00295 -0.00811 -3.13885 3.11977 -0.01098 -0.00059 3.13863 -3.14059 -0.00138 0.00802 3.13780 -3.12999 -0.00021 -0.00588 -3.13566 3.12475 -0.00503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.004040 0.000974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.016014e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 10 11 7 10 14 8 12 15 7 11 29 13 14 25 26 11 27 28 10 13 16 18 19 17 30 31 32 33 20 34 21 35 22 36 23 37 21 38 39 24 40 24 41 42 1.2737 1.2652 1.4895 1.4272 1.3995 1.4557 1.4102 1.471 1.4558 1.3897 1.0231 1.4117 1.3184 1.1012 1.1012 1.5517 1.1061 1.1081 1.4704 1.4365 1.42 1.4293 1.4304 1.4221 1.0948 1.1075 1.1016 1.108 1.4039 1.0949 1.4043 1.0939 1.4092 1.0933 1.4097 1.0943 1.4247 1.095 1.0955 1.4137 1.0964 1.4134 1.0964 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 8 8 12 7 7 11 13 3 3 3 5 5 25 4 4 4 11 11 27 10 10 13 1 1 3 2 2 5 4 4 18 6 6 9 3 3 6 4 4 4 31 31 32 9 9 20 13 13 21 12 12 22 12 12 23 16 16 21 17 17 20 18 18 24 19 19 24 22 22 23 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 10 14 14 12 15 15 11 29 29 14 5 25 26 25 26 26 11 27 28 27 28 28 13 16 16 3 9 9 5 8 8 18 19 19 9 17 17 6 30 30 31 32 33 32 33 33 20 34 34 21 35 35 22 36 36 23 37 37 21 38 38 20 39 39 24 40 40 24 41 41 23 42 42 116.2051 121.5373 122.218 120.2465 118.2869 119.6735 121.0461 116.4209 121.5544 117.0622 112.484 107.9706 107.6267 108.5774 109.1331 111.0666 113.7996 108.6098 110.7282 106.6858 110.2394 106.4178 119.5003 120.293 120.2056 119.7201 126.2054 114.074 122.1922 122.6596 115.0904 120.5472 121.8039 117.6416 122.2732 118.5801 119.1442 124.7679 115.548 119.6777 111.2277 109.2918 111.8081 107.8845 108.8102 107.6775 119.898 118.359 121.743 120.0569 117.9917 121.9512 120.8281 120.3189 118.8528 120.8144 120.9979 118.183 120.057 120.1062 119.8368 120.638 119.7104 119.6515 121.1304 118.929 119.9403 121.1042 118.8938 119.999 118.4714 120.7858 120.7393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 14 14 14 7 7 14 14 7 7 10 10 12 12 12 15 15 15 8 8 15 15 8 8 8 12 12 12 11 11 11 29 29 29 7 7 29 29 14 14 13 13 4 4 27 27 28 28 13 13 16 16 10 10 16 16 10 10 13 13 4 4 19 19 4 4 18 18 6 6 9 9 9 9 34 34 13 13 35 35 12 12 36 36 12 12 37 37 16 16 38 38 18 18 40 40 19 19 41 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 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 7 7 7 7 7 7 10 10 10 10 14 14 14 14 8 8 8 8 8 8 12 12 12 12 15 15 15 15 15 15 7 7 7 7 7 7 11 11 11 11 13 13 14 14 11 11 11 11 11 11 10 10 10 10 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 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 5 25 26 5 25 26 1 9 1 9 6 30 6 30 11 27 28 11 27 28 18 19 18 19 31 32 33 31 32 33 3 25 26 3 25 26 2 8 2 8 9 17 3 30 2 5 2 5 2 5 1 3 1 3 6 17 6 17 20 34 20 34 22 36 22 36 23 37 23 37 21 35 21 35 21 38 21 38 20 39 20 39 24 40 24 40 24 41 24 41 17 39 17 39 23 42 23 42 22 42 22 69.0778 -171.1387 -51.1678 -108.6825 11.101 131.0719 -1.7909 178.4431 175.9527 -3.8133 -179.0998 1.8275 3.2756 -175.7972 -75.9914 165.3471 48.8404 88.7133 -29.9482 -146.4549 175.9589 -5.0386 11.4657 -169.5317 132.0902 13.0766 -106.0398 -63.115 177.8714 58.7549 91.1403 -28.2906 -149.4878 -77.7114 162.8577 41.6605 2.9996 -179.6973 171.2755 -11.4213 -1.1292 179.4513 -0.5912 178.4459 -35.3015 147.4094 84.4549 -92.8342 -160.3944 22.3164 -177.6307 2.1174 1.9913 -178.2606 0.2636 179.6799 -179.3587 0.0576 -179.8281 0.2069 -0.2088 179.8262 178.0556 -2.0991 -0.9875 178.8579 -177.9223 2.882 1.108 -178.0877 179.5435 -0.2949 0.1054 -179.7329 0.1965 -179.8946 -179.8396 0.0692 -0.119 -179.9825 179.7128 -0.1507 0.2178 -179.9855 -179.6298 0.167 -0.4623 -179.8409 178.7555 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2181999999998 AuxInfo=1/0/N:15,24,22,23,20,21,18,19,16,17,8,14,7,12,9,13,11,10,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1/rA:42O1O1NNNN2CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4;;s1s3s9;s2s5s8;s4;s6s9;s3s6;s4;s9;s13;s12;s12;s16;s17s20;s18;s19;s22s23;s7;s7;s8;s8;s5;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.387675 0.000000 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4.688925 4.013989 2.864278 2.203552 5.231493 4.662346 4.198831 5.328424 6.253286 3.452122 1.094276 6.323849 6.731432 3.909302 2.154460 3.433172 4.761382 4.860160 3.634980 2.118642 2.877872 5.030338 4.759060 4.757786 4.592166 5.323870 6.876535 4.374900 0.000000 5.028000 8.911296 5.860684 9.635946 7.576296 5.348680 7.142713 9.129757 3.438853 4.675131 8.440349 8.927241 3.937545 6.086685 10.980413 2.170708 3.444917 9.730095 7.577984 1.094979 2.186607 9.374874 7.135638 8.129822 7.955725 7.204385 10.058203 8.604573 7.285604 7.167914 11.667643 11.464132 11.037753 2.529231 4.364100 10.769335 7.018397 0.000000 6.232212 8.946799 6.109277 9.983170 8.198258 4.601672 7.580367 9.701172 3.920744 5.391091 8.818997 9.173865 3.440260 5.745612 11.157216 3.438660 2.167229 9.741707 7.981904 2.185002 1.095464 9.269162 7.414303 8.125116 8.119766 7.880047 10.693608 9.429442 8.208423 6.681571 11.876189 11.732279 10.965975 4.359706 2.526207 10.705200 7.658079 2.511486 0.000000 8.770406 6.467160 8.092048 4.627753 7.467763 8.022214 8.356622 5.918833 8.504652 8.374305 6.498918 3.452989 8.328235 7.898126 4.900727 9.128923 8.805198 2.164027 3.912142 9.557634 9.401558 1.096444 3.427657 2.178958 8.501045 9.343958 6.709708 6.114926 7.656582 7.884524 4.622686 6.000555 4.744132 9.466519 8.905666 2.467225 5.005664 10.205823 9.946928 0.000000 5.186577 5.668846 5.343542 4.643122 5.273008 5.566626 5.981322 4.935602 4.905052 4.960121 5.131178 3.453920 5.221165 5.586024 5.926693 5.141396 5.724344 3.912567 2.164010 5.648496 5.920040 3.428042 1.096421 2.179326 6.620670 6.710529 6.004179 4.498862 5.068794 6.151392 6.238626 6.742893 6.118560 5.309266 6.274753 5.005614 2.456292 6.168772 6.602109 4.342104 0.000000 7.591684 6.836802 7.305956 5.377122 7.171271 7.048124 7.913270 6.248679 7.021805 7.199222 6.620823 3.967377 6.950195 7.197900 6.233057 7.339544 7.203644 3.451445 3.451094 7.576961 7.509055 2.186588 2.185850 1.094751 8.317003 8.796777 7.249278 6.092058 7.161903 7.526019 6.228632 7.266086 6.218394 7.668723 7.434896 4.338913 4.332570 8.077352 7.964249 2.521245 2.521173 0.000000 0.3557889 0.1488553 0.1220380 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= 267 269 269 269 269 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13945 LenP2D= 43448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.28D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 266 266 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1064.34151244384 -1064.45919003572 -0.117677591883 -1064.61528268463 -0.156092648903 -1063.88902121920 0.726261465432 -1064.73620193945 -0.847180720259 -1064.79164869569 -0.055446756237 -1064.79404566669 -0.002396971001 -1064.79422586419 -0.000180197503 -1064.79426359640 -0.000037732207 -1064.79426968660 -0.000006090194 -1064.79463111369 -0.000361427090 -1064.79463158887 -0.000000475188 -1064.79463177334 -0.000000184464 -1064.79463227824 -0.000000504898 -1064.79463230801 -0.000000029775 -1064.79463230907 -0.000000001062 -1064.79463230948 -0.000000000404 -1064.79463230951 -0.000000000036 -1064.79463230952 -0.000000000009 -1064.79463231 19 1.061076340064e+03 -6.449724908846e+03 2.339779505483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510505. IVT= 251026 IEndB= 251026 NGot= 4160749568 MDV= 3429865892 LenX= 3429865892 LenY= 3429789275 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.22802738e-01 -8.46761833e-01 7.79578195e-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 8 8 7 7 7 7 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 -0.005598985 -0.051050555 0.039680568 0.000359117 0.007327742 -0.044336184 0.001691420 -0.008766665 -0.000359717 -0.020642232 -0.004804470 0.008238551 -0.000634015 -0.003260455 -0.003885233 0.009057073 0.019374466 -0.007969844 -0.008220591 -0.013243065 0.000229923 -0.009519250 0.006743497 0.001893077 -0.011985973 -0.015969765 0.000792957 0.020959903 0.045126770 -0.015669073 0.016479958 -0.012268210 0.038630300 -0.007831488 -0.025379493 0.001783129 -0.004196242 0.009189550 -0.011354278 -0.019897462 -0.008026262 -0.016644752 0.004693448 -0.000143009 -0.003291608 0.007912585 -0.001224579 0.009343117 0.006730986 0.016739342 -0.007172242 -0.013928814 0.010956027 -0.008179969 0.017411640 0.002540780 0.007777906 0.006998452 -0.005616352 0.012358336 -0.000397875 0.010314627 -0.009343833 -0.003732307 0.002603056 -0.001633575 0.004850810 -0.000034605 0.002276593 0.006881850 0.017264328 -0.001201361 -0.001640404 0.001330484 -0.005028031 0.007932472 -0.000813839 0.000866877 -0.007496970 -0.001506154 0.000172357 0.008138321 -0.001303273 0.009230854 0.000173937 0.000815491 0.005468425 0.001093870 0.001858382 0.002151445 -0.003553606 0.006430235 0.001417188 0.002033542 -0.005298029 0.002174761 -0.006176001 0.000965007 -0.008549786 -0.003336447 -0.006643196 0.002055573 -0.004073216 0.000601450 -0.004795562 -0.004058909 -0.004969845 -0.001360552 0.001191268 -0.006830195 0.002388543 0.004521369 0.000573090 0.004332437 0.003162380 0.005233374 -0.001122623 -0.003776533 0.004028978 -0.003674223 0.005843115 0.001034329 0.002985220 0.002579802 0.006101014 -0.000675695 0.051050555 0.011807358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1064.81951291594 -1064.81953060861 -0.000017692675 -1064.81953020976 0.000000398853 -1064.81953070580 -0.000000496043 -1064.81953072835 -0.000000022545 -1064.81953073552 -0.000000007173 -1064.81953073589 -0.000000000372 -1064.81953073591 -0.000000000017 -1064.81953073588 0.000000000025 -1064.81953074 9 1.059650428723e+03 -6.384116896732e+03 2.307749494669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510505. IVT= 251026 IEndB= 251026 NGot= 4160749568 MDV= 3429865892 LenX= 3429865892 LenY= 3429789275 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.756356 -18.750580 -14.075915 -14.045625 -14.021044 -14.012426 -10.023851 -10.015446 -9.995421 -9.991930 -9.961666 -9.954682 -9.939587 -9.936998 -9.927523 -9.925090 -9.924307 -9.923178 -9.920440 -9.894810 -9.894306 -9.892398 -9.889815 -9.885457 -0.977939 -0.963868 -0.918077 -0.873872 -0.867588 -0.836807 -0.788823 -0.756784 -0.717879 -0.702047 -0.694372 -0.670407 -0.666927 -0.652961 -0.625168 -0.603957 -0.590646 -0.560384 -0.553157 -0.535572 -0.524157 -0.513542 -0.503875 -0.487294 -0.475389 -0.469909 -0.450352 -0.438552 -0.435490 -0.424400 -0.420976 -0.410908 -0.403416 -0.401119 -0.394211 -0.391338 -0.378903 -0.376129 -0.373986 -0.369022 -0.362755 -0.354842 -0.344980 -0.342634 -0.336397 -0.333556 -0.332617 -0.328338 -0.316353 -0.305009 -0.287759 -0.272319 -0.252082 -0.249528 -0.244999 -0.228636 -0.227832 -0.220257 -0.217551 -0.213400 -0.161470 -0.089295 -0.080477 -0.045374 -0.026008 -0.023909 -0.011257 0.008999 0.042748 0.072473 0.079257 0.087502 0.090736 0.096342 0.097125 0.103483 0.110572 0.113421 0.117929 0.122565 0.125786 0.128837 0.133888 0.138355 0.143425 0.145735 0.149376 0.151834 0.155177 0.162646 0.166188 0.172435 0.178849 0.192622 0.194876 0.202989 0.208055 0.213810 0.224147 0.229828 0.234234 0.242158 0.248681 0.252204 0.258498 0.262413 0.266041 0.270156 0.276640 0.279716 0.285034 0.289913 0.297389 0.304384 0.306837 0.312352 0.313836 0.318270 0.329232 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13250 0.85920 0.96926 0.86648 1.16991 1.13502 1.07500 0.42442 0.37753 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0.42516 0.86653 0.83883 0.85769 0.15331 0.16972 0.15055 1.17426 0.81437 0.73501 0.70479 0.83496 0.94597 0.90492 0.12252 0.21689 0.18301 1.17439 0.81401 0.75534 0.56116 0.82377 0.84901 0.93574 0.12360 0.12171 0.16790 1.17440 0.81403 0.75648 0.54453 0.82763 0.84343 0.93967 0.12949 0.14912 0.14621 1.17432 0.81413 0.74666 0.53533 0.89932 0.90630 0.82928 0.19182 0.01832 0.25697 1.17432 0.81413 0.74763 0.51280 0.88092 0.92714 0.82649 0.11311 0.09452 0.25285 1.17441 0.81414 0.75511 0.53960 0.84255 0.84831 0.91461 0.17266 0.10603 0.07129 1.17444 0.81413 0.75929 0.52753 0.83705 0.85698 0.90170 0.17956 0.18409 -0.03192 1.17443 0.81412 0.75521 0.53000 0.88993 0.92432 0.78610 0.07091 0.07717 0.20639 1.17443 0.81412 0.75531 0.53155 0.90117 0.91277 0.78629 0.15824 -0.01823 0.21991 1.17438 0.81421 0.75036 0.52510 0.88158 0.92741 0.80791 0.05012 0.13351 0.20421 0.50733 0.24335 0.50919 0.20980 0.51005 0.23608 0.51249 0.24794 0.48637 0.17666 0.51128 0.22321 0.51242 0.26630 0.51413 0.26897 0.50924 0.23834 0.51007 0.21992 0.51112 0.22532 0.51831 0.24746 0.51941 0.26474 0.51491 0.24928 0.51492 0.24888 0.51696 0.26511 0.51675 0.26325 0.51621 0.25911 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 O O N N N N 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 -0.288631 -0.259108 -0.150284 -0.136732 -0.338051 -0.028735 -0.408684 -0.594080 0.151591 0.210442 0.303889 0.460449 0.057900 -0.235928 -0.636691 -0.326618 -0.325000 -0.372450 -0.343907 -0.238712 -0.202853 -0.228580 -0.235552 -0.268792 0.249316 0.281012 0.253872 0.239574 0.336970 0.265510 0.221278 0.216898 0.252416 0.270012 0.263559 0.234227 0.215845 0.235813 0.236199 0.217934 0.219998 0.224688 0.00000 1.96835304e-01 -6.76631515e-01 5.00020106e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5003 -1.7198 1.2709 2.1962 -123.2120 -127.3367 -148.1880 13.6311 1.1592 -0.3795 9.7002 5.5755 -15.2758 13.6311 1.1592 -0.3795 20.6761 5.6256 -5.6383 18.9649 40.1555 -6.9082 26.0274 2.2059 -13.3453 33.1831 -7588.4790 -2743.7597 -1123.7862 371.8508 418.2284 25.2165 -142.5134 253.1577 -143.7169 -1699.5246 -1608.4608 -691.4902 -115.0079 25.0478 67.5361 0 -1064.8195307 5.383E-9 9.964E-6 7.2118812,4.1452706,-11.3571519,10.1343954,0.8618606,-0.2821731 C01 [X(C18H18N4O2)] 0.1968353 -0.6766315 0.5000201 @ 0.000003352 0.000003023 -0.000019267 -0.000007803 0.000004262 -0.000023198 -0.000020056 -0.000011439 -0.000001436 -0.000002605 0.000034183 -0.000017202 0.000007603 0.000034356 -0.000011763 -0.000002881 0.000001862 -0.000010964 -0.000001472 -0.000000052 0.000004072 0.000004106 -0.000022230 0.000012426 -0.000005646 -0.000007504 0.000003577 0.000020585 0.000008241 0.000033808 0.000005556 -0.000023865 0.000021971 -0.000005127 -0.000035748 0.000002764 0.000008872 0.000006762 0.000001133 0.000002712 -0.000000506 0.000005265 0.000001090 -0.000008474 0.000013547 -0.000007718 -0.000006032 -0.000003113 -0.000006129 -0.000006294 -0.000001727 -0.000010414 0.000022341 -0.000002580 0.000010886 0.000005847 0.000006301 0.000007766 0.000010217 -0.000008511 0.000000310 -0.000007474 0.000015820 0.000004579 -0.000009541 0.000004981 -0.000009875 -0.000008820 -0.000004136 0.000002393 0.000008302 0.000001925 -0.000004730 0.000006707 -0.000000602 -0.000002066 -0.000008484 -0.000008724 -0.000001586 0.000008594 -0.000005885 0.000004918 0.000001679 -0.000000464 -0.000007250 -0.000004902 -0.000006829 0.000001926 -0.000001558 -0.000004481 -0.000003008 0.000004298 -0.000001082 0.000004624 0.000005282 -0.000006126 -0.000001490 0.000005094 -0.000001889 0.000000800 -0.000004658 -0.000000288 0.000000797 -0.000000079 0.000001993 0.000006061 0.000003756 -0.000001282 -0.000001847 -0.000001987 -0.000000008 -0.000000734 -0.000004037 0.000001397 0.000000851 -0.000000135 0.000000986 0.000000269 0.000002463 0.000002725 0.000002184 -0.000002236 0.000003227 0.000000198 -0.000001214 0.000003636 304.2181999999998 AuxInfo=1/0/N:15,24,22,23,20,21,18,19,16,17,8,14,7,12,9,13,11,10,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1/rA:42O1O1NNNN2CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4;;s1s3s9;s2s5s8;s4;s6s9;s3s6;s4;s9;s13;s12;s12;s16;s17s20;s18;s19;s22s23;s7;s7;s8;s8;s5;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000051051 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2181999999998 0 1 AuxInfo=1/0/N:15,24,22,23,20,21,18,19,16,17,8,14,7,12,9,13,11,10,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1/rA:42O1O1NNNN2CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4;;s1s3s9;s2s5s8;s4;s6s9;s3s6;s4;s9;s13;s12;s12;s16;s17s20;s18;s19;s22s23;s7;s7;s8;s8;s5;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22779.inp" -scrdir="/scratch/" chk=000051051-Freq.chk nprocshared=8 mem=31GB #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 000051051 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000217 0.000055 0.072862 0.026721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.216356e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1951.8974755200 276 648 276 85 85 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 42 42 42 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 0 304.2181999999998 AuxInfo=1/0/N:15,24,22,23,20,21,18,19,16,17,8,14,7,12,9,13,11,10,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1/rA:42O1O1NNNN2CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4;;s1s3s9;s2s5s8;s4;s6s9;s3s6;s4;s9;s13;s12;s12;s16;s17s20;s18;s19;s22s23;s7;s7;s8;s8;s5;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993575 0.000000 2.336953 3.504798 0.000000 6.029665 2.925098 5.451801 0.000000 2.964473 2.324981 2.448744 3.691456 0.000000 4.185294 4.771143 2.408540 6.677823 4.616794 0.000000 2.726339 2.820716 1.489487 4.935282 1.455781 3.757805 0.000000 4.985843 2.475422 4.621165 1.455671 2.483528 6.289780 3.855832 0.000000 2.448811 5.623474 2.431204 6.905283 4.405844 2.494366 3.792434 6.257171 0.000000 1.273675 4.616832 1.427155 6.002048 3.063019 2.915590 2.476434 5.138399 1.470373 0.000000 4.203657 1.265244 3.300902 2.519899 1.389677 5.013303 2.477337 1.551732 5.271017 4.111558 0.000000 6.010226 3.578596 5.481424 1.410188 4.217087 6.321825 5.342990 2.485086 6.496873 5.857349 3.234010 0.000000 3.711117 5.654042 2.760810 7.180943 5.001647 1.411664 4.250113 6.729955 1.436491 2.511114 5.613242 6.690489 0.000000 3.620069 3.650132 1.399523 5.828913 3.461022 1.318361 2.521491 5.280699 2.778881 2.474908 3.888517 5.720710 2.329012 0.000000 7.306051 3.341285 6.466302 1.471040 4.695138 7.575559 5.822190 2.512459 8.129196 7.210706 3.366572 2.491290 8.264144 6.683483 0.000000 2.945959 6.873950 3.749887 7.816168 5.443059 3.781187 4.979832 7.170351 1.420042 2.506986 6.375038 7.301405 2.476402 4.197713 9.135436 0.000000 4.907898 6.933056 4.182765 8.301419 6.389023 2.436377 5.671902 7.981198 2.464883 3.807854 6.937960 7.646239 1.422104 3.621558 9.381311 2.843536 0.000000 7.300828 4.574530 6.621481 2.465867 5.569103 7.084423 6.599299 3.797505 7.495053 7.032633 4.499523 1.429331 7.503739 6.640125 2.876219 8.276484 8.298280 0.000000 5.011805 3.933038 4.799769 2.482077 3.906376 5.602538 4.935834 2.899612 5.383122 4.879154 3.359115 1.430381 5.708381 5.150331 3.812121 6.036300 6.606010 2.446634 0.000000 4.347087 7.939835 4.874199 8.841642 6.722976 4.253902 6.218676 8.340242 2.444336 3.790982 7.549738 8.173422 2.842625 5.012002 10.140726 1.403870 2.457865 8.991242 6.880987 0.000000 5.155743 7.961564 5.043360 9.057007 7.124015 3.724473 6.504893 8.697833 2.825305 4.295641 7.790576 8.326545 2.448434 4.777095 10.249021 2.450379 1.404276 8.998135 7.135107 1.424748 0.000000 7.701566 5.606771 7.109052 3.755502 6.432665 7.215429 7.352763 4.953342 7.555195 7.353061 5.526153 2.468489 7.481171 7.021034 4.283720 8.189181 8.057822 1.409241 2.815787 8.710228 8.645783 0.000000 5.598368 5.102396 5.468150 3.766561 5.074279 5.781237 5.918620 4.309252 5.485838 5.349221 4.653168 2.469609 5.695570 5.646237 4.956882 5.936462 6.317509 2.816270 1.409672 6.528991 6.702840 2.429236 0.000000 6.968318 5.851466 6.618399 4.282400 6.245236 6.623066 7.076772 5.179879 6.649162 6.622425 5.611114 2.872627 6.647897 6.588705 5.167089 7.111754 7.111569 2.458516 2.458338 7.540978 7.538224 1.413668 1.413397 0.000000 3.800836 2.444395 2.107925 5.054472 2.086484 3.889182 1.101208 4.099017 4.534285 3.381755 2.585633 5.578275 4.696281 2.574482 5.692152 5.827544 6.085074 6.727993 5.407977 6.974867 7.080172 7.563624 6.428499 7.452266 0.000000 2.562545 3.798141 2.103472 5.767337 2.093522 4.406097 1.101205 4.540480 4.039215 2.659651 3.324514 6.242950 4.705280 3.270643 6.668231 5.058990 6.099609 7.556759 5.769225 6.358627 6.796994 8.315078 6.745950 7.977920 1.815790 0.000000 5.637276 2.924432 5.319817 2.090459 2.980452 7.137392 4.304887 1.106080 7.126917 5.900780 2.148695 3.376251 7.636087 6.031212 2.588914 8.049774 8.935255 4.551479 3.957548 9.274853 9.668967 5.811538 5.362839 6.168539 4.429426 4.840320 0.000000 4.508576 3.339948 4.667392 2.118646 2.572218 6.446496 4.016233 1.108095 5.981855 4.871944 2.196685 2.727755 6.654659 5.518726 3.386257 6.712190 7.873526 4.114380 2.694990 7.908800 8.424866 5.088215 4.036597 5.077287 4.526046 4.551661 1.773167 0.000000 2.530179 3.241564 2.889729 3.933926 1.023139 5.118757 2.119345 2.646791 4.389347 3.022271 2.113321 4.375664 5.238598 4.089701 5.097065 5.201523 6.582204 5.789051 3.867604 6.537884 7.130496 6.582634 4.991605 6.267341 2.978768 2.378956 3.134881 2.295305 0.000000 4.450168 3.148415 2.116322 5.662640 3.574560 2.089476 2.665924 5.189562 3.871843 3.426755 3.717091 5.707632 3.337515 1.094797 6.298429 5.291249 4.521484 6.552357 5.406349 6.087284 5.763814 7.065554 6.028512 6.846093 2.257678 3.516645 5.836599 5.638653 4.401157 0.000000 8.157014 4.436440 7.458711 2.137820 5.666688 8.506983 6.858484 3.323558 8.980523 8.111710 4.386540 2.833505 9.134050 7.681223 1.107498 9.908387 10.191314 2.818707 4.223091 10.875392 11.002201 4.166982 5.213817 5.211486 6.780678 7.685148 3.339584 3.999173 5.958525 7.334975 0.000000 7.418895 3.354111 6.607075 2.109068 4.620883 7.950145 5.735545 2.549974 8.476919 7.416528 3.352550 3.397789 8.682174 6.927281 1.101577 9.518699 9.888078 3.959984 4.583950 10.612559 10.776819 5.367752 5.840552 6.186184 5.531656 6.473846 2.164338 3.493664 5.043001 6.477000 1.785874 0.000000 7.578425 3.159359 6.414680 2.145353 4.964835 7.232260 5.884472 3.169792 8.116252 7.299212 3.578490 2.812878 8.058734 6.400816 1.107969 9.213986 9.123062 2.920798 4.116349 10.140575 10.095675 4.236897 5.129803 5.199992 5.598551 6.822714 3.372380 4.132434 5.534821 5.893360 1.801513 1.783902 0.000000 2.627127 7.131468 4.103028 7.874087 5.414012 4.656502 5.096891 7.114143 2.166225 2.699235 6.457796 7.437367 3.457267 4.843059 9.249062 1.094946 3.938191 8.505455 6.142510 2.187965 3.455341 8.481403 6.130083 7.396270 6.062299 5.014654 7.929563 6.519442 4.981304 5.911728 9.990641 9.572976 9.454053 0.000000 5.845698 7.232595 4.787474 8.708321 7.008971 2.625160 6.247922 8.505929 3.445964 4.671849 7.414187 8.026335 2.163165 3.935955 9.674612 3.937182 1.093908 8.541838 7.103519 3.461188 2.189629 8.254162 6.768868 7.394026 6.495990 6.761054 9.460225 8.513155 7.321775 4.646973 10.481771 10.214167 9.296597 5.031626 0.000000 8.145348 4.836365 7.328656 2.711815 6.130661 7.811355 7.168084 4.159764 8.407640 7.874469 4.917803 2.194576 8.360145 7.294875 2.522356 9.262675 9.184404 1.093340 3.447186 9.999808 9.960366 2.160647 3.909291 3.437366 7.163156 8.135562 4.705369 4.656443 6.434242 7.062312 2.208053 3.606244 2.449322 9.501385 9.365024 0.000000 3.995130 3.694786 4.059051 2.750010 3.075203 5.224190 4.133206 2.574952 4.688925 4.013989 2.864279 2.203552 5.231493 4.662347 4.198831 5.328425 6.253287 3.452122 1.094276 6.323849 6.731433 3.909302 2.154459 3.433172 4.761382 4.860161 3.634980 2.118642 2.877872 5.030338 4.759060 4.757786 4.592165 5.323870 6.876535 4.374900 0.000000 5.028000 8.911296 5.860684 9.635946 7.576296 5.348680 7.142712 9.129756 3.438853 4.675131 8.440349 8.927241 3.937545 6.086686 10.980413 2.170707 3.444917 9.730094 7.577984 1.094980 2.186608 9.374873 7.135638 8.129822 7.955724 7.204385 10.058203 8.604573 7.285603 7.167913 11.667643 11.464132 11.037753 2.529230 4.364100 10.769335 7.018398 0.000000 6.232211 8.946799 6.109277 9.983169 8.198258 4.601672 7.580366 9.701171 3.920744 5.391091 8.818996 9.173864 3.440260 5.745612 11.157216 3.438659 2.167228 9.741707 7.981903 2.185002 1.095464 9.269161 7.414302 8.125116 8.119766 7.880047 10.693608 9.429441 8.208422 6.681570 11.876189 11.732279 10.965974 4.359705 2.526207 10.705200 7.658080 2.511486 0.000000 8.770407 6.467160 8.092048 4.627753 7.467763 8.022215 8.356623 5.918833 8.504652 8.374305 6.498919 3.452989 8.328235 7.898126 4.900728 9.128923 8.805199 2.164027 3.912142 9.557634 9.401559 1.096444 3.427657 2.178958 8.501046 9.343959 6.709708 6.114926 7.656583 7.884524 4.622686 6.000555 4.744132 9.466520 8.905666 2.467225 5.005664 10.205824 9.946928 0.000000 5.186577 5.668845 5.343541 4.643121 5.273007 5.566627 5.981322 4.935601 4.905052 4.960121 5.131178 3.453920 5.221166 5.586025 5.926693 5.141396 5.724344 3.912566 2.164010 5.648496 5.920041 3.428042 1.096421 2.179326 6.620670 6.710529 6.004179 4.498861 5.068794 6.151392 6.238625 6.742893 6.118559 5.309266 6.274753 5.005614 2.456292 6.168773 6.602109 4.342104 0.000000 7.591684 6.836802 7.305956 5.377122 7.171271 7.048124 7.913270 6.248679 7.021805 7.199222 6.620823 3.967377 6.950195 7.197900 6.233058 7.339544 7.203645 3.451445 3.451094 7.576961 7.509056 2.186588 2.185850 1.094751 8.317004 8.796778 7.249278 6.092058 7.161903 7.526019 6.228632 7.266086 6.218394 7.668723 7.434896 4.338914 4.332570 8.077352 7.964248 2.521245 2.521173 0.000000 C18H18N4O2 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 0 304.2181999999998 AuxInfo=1/0/N:15,24,22,23,20,21,18,19,16,17,8,14,7,12,9,13,11,10,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1/rA:42O1O1NNNN2CCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4;;s1s3s9;s2s5s8;s4;s6s9;s3s6;s4;s9;s13;s12;s12;s16;s17s20;s18;s19;s22s23;s7;s7;s8;s8;s5;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3557890 0.1488553 0.1220380 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= 16290 NPrTT= 83994 LenC2= 13945 LenP2D= 43448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.28D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 266 266 266 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1064.38296389473 -1064.48386903957 -0.100905144838 -1064.63793637251 -0.154067332939 -1063.85313294232 0.784803430191 -1064.75978444347 -0.906651501149 -1064.81388075429 -0.054096310819 -1064.81876007634 -0.004879322053 -1064.81935235697 -0.000592280631 -1064.81939800550 -0.000045648531 -1064.81940736283 -0.000009357329 -1064.81949678275 -0.000089419920 -1064.81949669511 0.000000087637 -1064.81949719267 -0.000000497560 -1064.81949734562 -0.000000152947 -1064.81949738129 -0.000000035669 -1064.81949738256 -0.000000001270 -1064.81949738273 -0.000000000174 -1064.81949738275 -0.000000000014 -1064.81949738275 -0.000000000002 -1064.81949738 19 1.059650697408e+03 -6.384117240729e+03 2.307749570418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510961. IVT= 251482 IEndB= 251482 NGot= 4160749568 MDV= 3429865436 LenX= 3429865436 LenY= 3429788819 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271975. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 4.20D+02 1.18D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.91D+02 2.35D+00. 126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 8.15D-01 8.47D-02. 126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 6.50D-04 2.16D-03. 95 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.21D-07 3.29D-05. 10 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.39D-11 3.80D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 2.92D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 612 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.779 -56.892 240.333 25.818 10.119 187.020 408.710 -143.766 467.639 70.065 46.456 444.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3435.800S 2017-05-16T07:28:34.000+02:00 -18.75635 -18.75058 -14.07589 -14.04563 -14.02107 -14.01242 -10.02383 -10.01544 -9.99541 -9.99192 -9.96165 -9.95468 -9.93960 -9.93698 -9.92752 -9.92509 -9.92430 -9.92318 -9.92044 -9.89481 -9.89431 -9.89241 -9.88982 -9.88546 -0.97793 -0.96387 -0.91807 -0.87387 -0.86760 -0.83680 -0.78882 -0.75679 -0.71787 -0.70204 -0.69437 -0.67042 -0.66693 -0.65296 -0.62516 -0.60396 -0.59064 -0.56038 -0.55315 -0.53558 -0.52416 -0.51354 -0.50387 -0.48729 -0.47538 -0.46991 -0.45034 -0.43855 -0.43549 -0.42440 -0.42098 -0.41090 -0.40341 -0.40112 -0.39421 -0.39134 -0.37891 -0.37613 -0.37398 -0.36903 -0.36277 -0.35484 -0.34498 -0.34264 -0.33640 -0.33356 -0.33261 -0.32833 -0.31636 -0.30502 -0.28777 -0.27231 -0.25208 -0.24954 -0.24499 -0.22863 -0.22783 -0.22026 -0.21755 -0.21341 -0.16148 -0.08929 -0.08047 -0.04537 -0.02599 -0.02392 -0.01127 0.00900 0.04274 0.07247 0.07925 0.08750 0.09074 0.09634 0.09713 0.10349 0.11057 0.11344 0.11792 0.12257 0.12579 0.12883 0.13391 0.13835 0.14341 0.14573 0.14937 0.15184 0.15517 0.16266 0.16619 0.17243 0.17884 0.19263 0.19489 0.20299 0.20806 0.21382 0.22415 0.22984 0.23425 0.24219 0.24870 0.25222 0.25851 0.26245 0.26605 0.27016 0.27665 0.27972 0.28504 0.28993 0.29738 0.30442 0.30684 0.31241 0.31383 0.31828 0.32922 0.33601 0.33845 0.34275 0.34622 0.35001 0.35348 0.35499 0.35794 0.36429 0.37176 0.37337 0.38526 0.38684 0.39144 0.39767 0.40262 0.40551 0.40901 0.41465 0.41566 0.42455 0.42774 0.43159 0.43350 0.44357 0.44673 0.45254 0.45841 0.47091 0.48195 0.48521 0.49332 0.50646 0.50876 0.51394 0.52094 0.52467 0.53651 0.58061 0.58874 0.59002 0.60757 0.60973 0.61411 0.61820 0.62860 0.63316 0.64464 0.65271 0.66231 0.66519 0.67223 0.68370 0.70465 0.71325 0.72193 0.73807 0.75751 0.76563 0.77827 0.79518 0.81451 0.83727 0.84989 0.85808 0.88322 0.88949 0.90248 0.91386 0.92094 0.92567 0.93224 0.95494 0.96694 0.97313 0.97996 0.98395 0.99906 1.00079 1.01376 1.02359 1.04209 1.05720 1.07110 1.08763 1.11051 1.11136 1.12018 1.12765 1.13857 1.14325 1.15632 1.17656 1.18244 1.20973 1.21668 1.23606 1.28227 1.31180 1.32778 1.38307 1.39806 1.43398 1.47060 1.50634 1.52720 1.56051 1.70995 1.72044 22.27643 22.29915 22.41712 22.44771 22.48876 22.51590 22.54518 22.56091 22.57024 22.57406 22.59083 22.59964 22.65150 22.66215 22.67771 22.69977 22.76074 22.78946 31.47220 31.47861 31.53339 31.55899 41.55047 41.55733 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 O O N N N N 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 -0.288690 -0.259151 -0.150280 -0.136666 -0.338075 -0.028804 -0.408763 -0.594028 0.151563 0.210593 0.304079 0.460217 0.058018 -0.236000 -0.636665 -0.326626 -0.325052 -0.372399 -0.343803 -0.238719 -0.202894 -0.228594 -0.235646 -0.268718 0.249344 0.280986 0.253852 0.239524 0.336971 0.265590 0.221277 0.216883 0.252423 0.270016 0.263564 0.234229 0.215767 0.235817 0.236227 0.217944 0.220033 0.224655 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 O O N N N N C C C C C C C C C C C C C C C C C C -0.288690 -0.259151 -0.150280 -0.136666 -0.001104 -0.028804 0.121567 -0.100653 0.151563 0.210593 0.304079 0.460217 0.058018 0.029589 0.053919 -0.056610 -0.061488 -0.138170 -0.128035 -0.002902 0.033333 -0.010650 -0.015613 -0.044063 0.00000 -1.72935336e-01 -5.99364966e-01 -5.97190709e-01 2.42778645e+02 -5.68917342e+01 2.40333325e+02 2.58175774e+01 1.01185818e+01 1.87019744e+02 -6.6096 -4.3741 -0.0006 -0.0003 0.0000 1.9434 2.6322 15.9803 24.4289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 0.8911 15.6794 24.3331 34.3090 43.4797 62.2093 81.4378 104.2767 132.3301 157.6897 184.0871 197.0242 219.1466 226.9611 258.5393 281.2017 286.0173 333.0784 357.1811 383.6780 405.8377 413.9781 424.6870 459.8395 484.0930 490.0342 504.8258 514.3084 523.8953 545.3169 584.9198 594.4383 608.2006 614.9510 641.8939 679.6826 687.8412 691.6474 708.3258 754.4936 758.3335 770.9024 786.0327 798.2476 806.1140 838.9317 855.4677 866.7832 892.7292 906.1977 927.5244 949.1861 953.3244 973.8479 976.3199 981.6464 1000.2396 1004.8148 1019.2014 1027.8999 1032.6190 1065.4523 1093.3504 1094.0924 1112.5668 1118.4286 1146.1697 1160.3045 1172.4575 1187.0048 1199.8471 1202.6986 1225.7788 1232.5508 1240.3048 1274.6832 1284.1698 1336.9042 1340.5502 1357.0185 1364.2354 1369.0619 1384.3372 1384.6727 1402.2587 1433.1318 1438.1014 1449.6051 1450.2657 1456.2162 1461.3168 1470.9514 1475.3269 1494.2455 1506.1905 1550.2542 1558.8306 1579.7054 1602.1378 1618.6084 1619.8412 1625.3725 2956.4827 2974.1491 3027.6396 3041.8471 3053.4807 3098.9302 3121.7039 3122.9831 3128.4466 3136.8587 3150.4410 3150.8832 3154.3341 3160.6988 3165.8651 3171.6081 3176.5559 3536.9034 5.8126 5.0322 5.1294 5.8963 3.8378 8.8105 5.4363 3.5319 5.0389 2.6228 2.0494 3.9769 3.3204 4.5761 3.8234 3.4775 6.3035 4.9792 2.8645 3.4643 3.5542 3.1261 3.0433 3.8230 3.5700 6.9136 3.1819 2.7933 5.7187 3.4671 6.3767 3.5502 5.3468 6.2472 1.2418 5.3000 2.2550 2.8261 4.6374 2.2316 3.6061 5.5311 1.4811 3.7502 1.2808 4.1906 5.0952 1.5339 1.4574 1.5016 2.8156 6.4114 1.3717 1.4029 4.0829 1.3744 2.6626 1.3364 2.3979 2.2968 2.1045 4.1636 2.3568 1.6370 1.2936 1.8191 2.6459 1.4255 1.0529 1.7627 1.5569 1.3047 1.8526 2.1510 2.4657 2.0453 1.8368 1.5049 1.3658 1.7407 2.2935 1.4976 4.8831 2.3685 1.6829 1.2991 1.2135 1.9207 2.5103 2.8375 1.2733 1.0590 1.5992 1.3365 1.7233 6.4390 6.9865 6.0833 9.4478 6.7019 6.5153 6.5224 1.0369 1.0630 1.1017 1.0979 1.0582 1.0962 1.0845 1.1076 1.0888 1.0862 1.0903 1.0921 1.0935 1.0950 1.0961 1.0984 1.0993 1.0778 0.0000 0.0007 0.0018 0.0041 0.0043 0.0201 0.0212 0.0226 0.0520 0.0384 0.0409 0.0910 0.0940 0.1389 0.1506 0.1620 0.3038 0.3255 0.2153 0.3005 0.3449 0.3156 0.3234 0.4763 0.4929 0.9782 0.4778 0.4353 0.9248 0.6075 1.2854 0.7391 1.1653 1.3919 0.3015 1.4426 0.6286 0.7965 1.3709 0.7485 1.2218 1.9367 0.5392 1.4079 0.4904 1.7377 2.1969 0.6790 0.6843 0.7265 1.4271 3.4034 0.7345 0.7839 2.2930 0.7803 1.5695 0.7950 1.4676 1.4298 1.3221 2.7847 1.6600 1.1545 0.9434 1.3407 2.0480 1.1307 0.8528 1.4633 1.3206 1.1119 1.6401 1.9253 2.2348 1.9580 1.7847 1.5847 1.4461 1.8887 2.5149 1.6539 5.5135 2.6756 1.9497 1.5721 1.4786 2.3779 3.1108 3.5451 1.6020 1.3500 2.0509 1.7582 2.3035 9.1175 10.0025 8.9442 14.2883 10.3450 10.0723 10.1522 5.3399 5.5400 5.9499 5.9852 5.8133 6.2026 6.2265 6.3647 6.2782 6.2974 6.3758 6.3882 6.4106 6.4450 6.4728 6.5096 6.5356 7.9442 0.1434 0.1370 1.2511 0.6751 1.2775 8.1337 6.4907 1.8443 4.5836 0.5003 2.6942 0.8428 4.7431 0.4554 1.3421 1.5797 5.8985 7.2647 7.5685 11.3206 16.3243 3.1777 4.8144 2.1145 6.5881 0.9267 23.7437 11.5344 6.2088 1.5843 4.5787 1.9057 6.5995 0.2769 120.2583 14.9389 27.9423 32.3146 25.3461 50.0311 33.4588 47.5245 81.3753 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