Gaussian 09 GINC-KIMIK2125 CBGUSER 000063856 EM64L-G09RevD.01 1-Jun-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 348.2938999999997 0 1 AuxInfo=1/0/N:26,19,20,16,17,24,25,21,22,11,15,8,23,18,13,14,10,12,9,6,7,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1,25.1/rA:42SO1O1NNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s1s4s7;s2s4;s1s10;s3s5;s12;s6s13;s5s6;s13;s14;s7;s16;s17s19;s18;s18;;s21s23;s22s23;s23;s8;s8;s11;s11;s15;s16;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7805.inp" -scrdir="/scratch/" chk=000063856.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 000063856 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 25 26 26 26 9 11 10 12 8 9 10 8 12 15 14 15 9 18 27 28 11 29 30 13 14 16 17 31 19 32 20 33 21 22 20 34 35 24 36 25 37 24 25 26 38 39 40 41 42 1.7365 1.8043 1.2279 1.2273 1.4313 1.385 1.402 1.4546 1.3974 1.383 1.405 1.2922 1.2881 1.4062 1.0957 1.096 1.5069 1.0928 1.0927 1.4811 1.4014 1.3988 1.3993 1.0996 1.3941 1.0863 1.3961 1.0873 1.3911 1.3911 1.3937 1.0861 1.0862 1.3947 1.0868 1.395 1.0867 1.3949 1.3948 1.4913 1.0868 1.0867 1.0954 1.0944 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 9 8 8 12 14 9 4 4 4 5 5 27 1 1 4 2 2 4 1 1 1 10 10 29 3 3 5 12 12 14 6 6 13 5 5 6 13 13 19 14 14 20 7 7 21 16 16 20 17 17 19 18 18 24 18 18 25 24 24 25 21 21 23 22 22 23 23 23 23 40 40 41 1 4 4 4 5 5 5 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120.0049 119.302 120.693 111.1423 110.0795 111.1498 108.6947 106.9811 108.6918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 9 9 9 10 10 10 8 8 10 10 8 8 9 9 12 12 12 15 15 15 8 8 15 15 8 8 12 12 15 15 14 14 18 18 9 9 2 2 2 4 4 4 3 3 5 5 12 12 16 16 12 12 14 14 6 6 13 13 13 13 32 32 14 14 33 33 7 7 22 22 7 7 21 21 16 16 34 34 18 18 36 36 18 18 37 37 25 25 26 26 24 24 26 26 24 24 24 25 25 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 9 9 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 8 8 12 12 12 12 15 15 15 15 14 14 15 15 9 9 18 18 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 26 26 4 7 10 29 30 5 27 28 5 27 28 1 7 1 7 2 11 2 11 4 27 28 4 27 28 3 13 3 13 6 31 6 31 13 17 5 31 1 4 21 22 1 29 30 1 29 30 14 16 14 16 6 17 6 17 19 32 19 32 20 33 20 33 20 34 20 34 19 35 19 35 24 36 24 36 25 37 25 37 17 35 17 35 23 38 23 38 23 39 23 39 21 38 21 38 22 39 22 39 40 41 42 40 41 42 -0.2629 179.8278 -0.1797 -119.0972 118.6968 89.7545 -148.8615 -31.0866 -90.2491 31.135 148.9099 -179.3188 0.5853 0.6845 -179.4114 -0.7439 179.1696 179.2528 -0.8337 89.9951 -31.3059 -148.8022 -90.0066 148.6925 31.1961 -0.0204 -179.963 179.9814 0.0387 179.9702 -0.5498 -0.0316 179.4485 0.005 -179.9775 0.0075 -179.4476 -0.0983 -179.9941 89.9964 -90.0185 -179.4984 -60.1786 61.2023 0.5842 119.904 -118.7151 -179.9722 0.0256 -0.0264 179.9715 0.0054 179.988 -179.9924 -0.0098 -179.9965 -0.0004 0.0012 179.9973 179.9972 -0.0034 0.014 -179.9865 0.0034 -179.9994 -179.9928 0.0044 -0.0096 179.9975 179.9909 -0.0019 179.9727 0.1966 -0.0123 -179.7884 -179.9766 -0.169 0.0084 179.816 0.0008 179.9936 -179.9964 -0.0036 0.0117 -179.8475 179.7907 -0.0685 -0.0039 179.862 -179.814 0.0519 -0.0074 179.8499 -179.9921 -0.1349 0.0035 -179.8605 179.9882 0.1242 -30.515 89.9664 -149.5509 149.5003 -90.0183 30.4644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 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= 18528 NPrTT= 94988 LenC2= 15107 LenP2D= 46484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.79D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.00476 0.00641 0.00835 0.01077 0.01233 0.01432 0.01562 0.01635 0.01695 0.01762 0.01848 0.02014 0.02117 0.02126 0.02135 0.02152 0.02154 0.02157 0.02158 0.02161 0.02166 0.02169 0.02181 0.02196 0.02229 0.02289 0.02355 0.02609 0.02784 0.03206 0.03575 0.04300 0.05611 0.06837 0.07166 0.07278 0.07443 0.07996 0.10119 0.10954 0.11719 0.13947 0.14421 0.15530 0.15939 0.15968 0.15993 0.15996 0.16000 0.16001 0.16008 0.16009 0.16062 0.16085 0.16981 0.21534 0.21992 0.22061 0.22609 0.23099 0.23153 0.23568 0.23769 0.24052 0.24551 0.24747 0.24894 0.24996 0.25025 0.25071 0.25301 0.25594 0.25760 0.27527 0.30645 0.33350 0.33393 0.33659 0.33826 0.34139 0.34199 0.34234 0.34291 0.34489 0.34562 0.35046 0.35124 0.35193 0.35196 0.35212 0.35240 0.35253 0.35268 0.35960 0.37903 0.38833 0.39793 0.41115 0.41847 0.42262 0.42373 0.43396 0.44275 0.45010 0.45118 0.46070 0.46181 0.46200 0.46431 0.46455 0.46638 0.47165 0.47249 0.47765 0.51805 0.66162 0.76491 0.87941 0.90298 RFO step: Lambda=-1.48832175D-07. 1 2 3 0.00109789 0.00000102 0.00000000 0.00000080 0.00000033 0.00000033 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 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 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 3.54391 3.56694 2.36657 2.39221 2.77988 2.67095 2.66868 2.79055 2.71075 2.65170 2.66937 2.48754 2.43665 2.67888 2.08614 2.08218 2.88361 2.07941 2.08134 2.78673 2.71021 2.68229 2.68595 2.06688 2.65415 2.06915 2.65478 2.06730 2.68843 2.68353 2.69099 2.06925 2.07025 2.66450 2.07063 2.66104 2.06904 2.68090 2.68367 2.86925 2.07270 2.07243 2.08668 2.09322 2.08676 1.58232 2.10606 2.10012 2.07500 2.05784 2.09826 2.12705 2.04421 2.22175 1.97142 1.84373 1.91259 1.91338 1.88003 1.94372 1.90947 2.25691 2.11592 2.16740 2.16484 1.95082 1.89489 1.91755 1.90946 1.91906 1.90852 1.91420 2.10031 2.19722 1.98565 2.09405 2.09219 2.09694 2.13056 2.07092 2.08171 2.18430 2.01202 2.08674 2.09318 2.06452 2.12549 2.09476 2.06012 2.12830 2.16027 2.04873 2.07323 2.09518 2.09601 2.09200 2.10460 2.08977 2.08881 2.09578 2.09768 2.08932 2.10249 2.07034 2.11027 2.05589 2.11414 2.11273 2.12174 2.07886 2.08258 2.11685 2.08271 2.08361 1.94711 1.93880 1.94608 1.87142 1.88540 1.87145 -0.07199 3.02405 -0.01127 -2.11050 2.07038 1.15586 -3.03594 -0.94022 -2.05453 0.03685 2.13257 -3.05665 0.12616 0.15276 -2.94761 -0.11468 3.04380 2.95933 -0.16538 1.24973 -0.80115 -2.91882 -1.90087 2.33144 0.21377 -0.04039 3.09737 3.11036 -0.03506 -3.09605 0.06282 0.03617 -3.08814 -0.00856 3.13651 -0.01221 3.11142 0.10119 -3.09066 0.63902 -2.55006 -3.03122 -0.93293 1.16974 0.09352 2.19181 -1.98871 -3.13033 0.01416 0.01535 -3.12335 0.00596 -3.13913 -3.13853 -0.00044 3.13761 -0.00176 -0.00108 -3.14046 3.13955 -0.00120 0.00134 -3.13941 0.00170 -3.13999 3.14100 -0.00069 -0.00073 3.14119 3.13999 -0.00128 3.11430 0.00331 0.02083 -3.09016 -3.12861 0.02679 -0.03206 3.12334 -0.00081 3.14046 3.14089 -0.00103 0.00004 -3.13670 3.11117 -0.02556 0.02270 -3.12559 -3.13302 0.00188 -0.00981 3.12692 -3.12078 0.01594 -0.00154 -3.13643 3.10947 -0.02542 -0.52091 1.56610 -2.63071 2.65230 -1.54387 0.54250 -0.00011 0.00007 0.00009 0.00001 -0.00006 -0.00004 -0.00004 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00006 0.00001 0.00002 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 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-0.00096 -0.00137 0.00050 0.00060 0.00053 0.00065 0.00076 0.00069 -0.00012 -0.00003 -0.00028 -0.00019 0.00019 -0.00038 0.00036 -0.00022 0.00006 0.00017 -0.00028 0.00032 0.00053 0.00032 -0.00066 0.00031 0.00149 0.00169 0.00188 0.00189 0.00210 0.00228 0.00009 0.00013 -0.00001 0.00003 0.00008 -0.00003 0.00003 -0.00007 -0.00003 0.00002 0.00001 0.00007 -0.00001 -0.00009 0.00009 0.00001 0.00004 0.00003 -0.00002 -0.00003 -0.00004 -0.00009 0.00004 -0.00001 0.00050 0.00022 -0.00048 -0.00076 -0.00026 -0.00053 0.00065 0.00038 -0.00003 0.00002 -0.00002 0.00003 0.00008 0.00015 0.00036 0.00043 -0.00044 -0.00019 -0.00016 0.00008 0.00014 0.00007 0.00001 -0.00006 0.00004 -0.00021 0.00018 -0.00007 0.00150 0.00155 0.00152 0.00135 0.00141 0.00137 -0.00064 0.00033 0.00014 0.00005 -0.00012 0.00000 -0.00018 0.00008 -0.00003 -0.00005 0.00001 0.00000 0.00001 -0.00012 0.00000 -0.00002 -0.00004 -0.00010 0.00006 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00006 0.00000 -0.00004 0.00000 -0.00007 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00001 0.00007 -0.00006 -0.00019 0.00020 0.00000 0.00002 -0.00002 -0.00024 0.00007 0.00008 -0.00006 0.00004 0.00011 0.00015 -0.00019 0.00003 -0.00005 0.00007 -0.00001 -0.00022 0.00016 -0.00035 0.00030 -0.00010 0.00019 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00006 -0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00009 0.00015 -0.00005 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00004 0.00002 -0.00003 0.00000 0.00001 0.00006 -0.00007 -0.00002 -0.00005 0.00008 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00003 0.00003 -0.00002 -0.00003 0.00126 0.00092 -0.00188 -0.00221 -0.00233 -0.00013 -0.00029 -0.00007 -0.00026 -0.00042 -0.00021 -0.00036 -0.00005 -0.00023 0.00008 -0.00065 -0.00114 -0.00077 -0.00127 0.00051 0.00061 0.00048 0.00074 0.00084 0.00071 0.00057 0.00033 0.00033 0.00010 -0.00002 -0.00078 0.00023 -0.00053 0.00023 0.00026 -0.00039 0.00040 0.00061 0.00024 -0.00081 -0.00038 0.00162 0.00187 0.00223 0.00212 0.00236 0.00273 -0.00048 -0.00040 -0.00023 -0.00014 0.00007 0.00004 -0.00001 -0.00004 -0.00006 0.00001 0.00003 0.00010 0.00000 -0.00006 0.00003 -0.00003 0.00000 0.00001 -0.00007 -0.00006 0.00000 -0.00007 0.00005 -0.00002 0.00002 -0.00022 -0.00042 -0.00066 0.00005 -0.00012 0.00045 0.00029 -0.00001 0.00006 -0.00003 0.00004 0.00013 0.00019 0.00037 0.00043 -0.00020 0.00000 -0.00003 0.00017 0.00012 0.00007 0.00001 -0.00005 -0.00009 -0.00029 0.00003 -0.00017 0.00176 0.00178 0.00174 0.00164 0.00166 0.00162 3.54327 3.56727 2.36671 2.39226 2.77976 2.67094 2.66850 2.79063 2.71073 2.65165 2.66938 2.48754 2.43666 2.67876 2.08614 2.08216 2.88357 2.07931 2.08140 2.78671 2.71019 2.68228 2.68594 2.06687 2.65415 2.06915 2.65479 2.06730 2.68844 2.68356 2.69099 2.06926 2.07025 2.66456 2.07063 2.66100 2.06904 2.68083 2.68371 2.86926 2.07270 2.07245 2.08668 2.09323 2.08677 1.58236 2.10604 2.10019 2.07494 2.05764 2.09846 2.12705 2.04423 2.22172 1.97117 1.84380 1.91266 1.91333 1.88007 1.94383 1.90961 2.25673 2.11595 2.16735 2.16491 1.95081 1.89467 1.91771 1.90911 1.91936 1.90842 1.91439 2.10033 2.19717 1.98567 2.09405 2.09217 2.09696 2.13053 2.07095 2.08171 2.18429 2.01208 2.08670 2.09316 2.06455 2.12547 2.09474 2.06013 2.12831 2.16019 2.04888 2.07318 2.09519 2.09602 2.09198 2.10461 2.08979 2.08879 2.09582 2.09769 2.08927 2.10251 2.07031 2.11028 2.05590 2.11420 2.11267 2.12171 2.07881 2.08265 2.11686 2.08270 2.08361 1.94713 1.93876 1.94612 1.87145 1.88538 1.87142 -0.07073 3.02497 -0.01314 -2.11271 2.06805 1.15574 -3.03623 -0.94029 -2.05479 0.03643 2.13237 -3.05701 0.12611 0.15253 -2.94753 -0.11532 3.04266 2.95856 -0.16665 1.25024 -0.80054 -2.91834 -1.90013 2.33228 0.21449 -0.03982 3.09770 3.11069 -0.03497 -3.09607 0.06204 0.03640 -3.08868 -0.00832 3.13678 -0.01259 3.11183 0.10180 -3.09042 0.63821 -2.55045 -3.02960 -0.93106 1.17197 0.09563 2.19417 -1.98598 -3.13081 0.01376 0.01512 -3.12350 0.00604 -3.13909 -3.13854 -0.00048 3.13756 -0.00175 -0.00105 -3.14036 3.13955 -0.00126 0.00137 -3.13944 0.00170 -3.13998 3.14093 -0.00075 -0.00073 3.14112 3.14004 -0.00130 3.11432 0.00310 0.02041 -3.09082 -3.12856 0.02668 -0.03161 3.12363 -0.00082 3.14052 3.14086 -0.00099 0.00017 -3.13651 3.11155 -0.02513 0.02250 -3.12559 -3.13305 0.00204 -0.00968 3.12698 -3.12078 0.01589 -0.00163 -3.13671 3.10950 -0.02559 -0.51915 1.56789 -2.62897 2.65393 -1.54221 0.54412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000017 0.007065 0.001098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.511859e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 25 26 26 26 9 11 10 12 8 9 10 8 12 15 14 15 9 18 27 28 11 29 30 13 14 16 17 31 19 32 20 33 21 22 20 34 35 24 36 25 37 24 25 26 38 39 40 41 42 1.8754 1.8875 1.2523 1.2659 1.471 1.4134 1.4122 1.4767 1.4345 1.4032 1.4126 1.3163 1.2894 1.4176 1.1039 1.1018 1.5259 1.1004 1.1014 1.4747 1.4342 1.4194 1.4213 1.0937 1.4045 1.0949 1.4048 1.094 1.4227 1.4201 1.424 1.095 1.0955 1.41 1.0957 1.4082 1.0949 1.4187 1.4201 1.5183 1.0968 1.0967 1.1042 1.1077 1.1043 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 9 8 8 9 8 8 12 14 9 4 4 4 5 5 27 1 1 4 2 2 4 1 1 1 10 10 29 3 3 5 12 12 14 6 6 13 5 5 6 13 13 19 14 14 20 7 7 21 16 16 20 17 17 19 18 18 24 18 18 25 24 24 25 21 21 23 22 22 23 23 23 23 40 40 41 1 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 11 9 10 10 12 15 15 15 18 5 27 28 27 28 28 4 7 7 4 11 11 10 29 30 29 30 30 5 13 13 14 16 16 13 17 17 6 31 31 19 32 32 20 33 33 21 22 22 20 34 34 19 35 35 24 36 36 25 37 37 25 26 26 23 38 38 23 39 39 40 41 42 41 42 42 90.6605 120.6682 120.328 118.8888 117.9053 120.2216 121.8711 117.1243 127.2966 112.954 105.6379 109.5832 109.6288 107.7176 111.3668 109.4044 129.3117 121.2332 124.1827 124.036 111.7737 108.5691 109.8674 109.4037 109.9543 109.3504 109.6754 120.3389 125.8913 113.7693 119.9801 119.8738 120.1459 122.0719 118.6548 119.273 125.1511 115.2804 119.5612 119.9303 118.2882 121.7814 120.0209 118.0364 121.9427 123.7746 117.3838 118.7871 120.0449 120.0924 119.8626 120.5849 119.735 119.6801 120.0795 120.1883 119.7091 120.4637 118.6217 120.9098 117.7941 121.1315 121.0507 121.5665 119.11 119.3229 121.2864 119.3302 119.3823 111.561 111.0853 111.5024 107.2243 108.0254 107.2262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 9 9 9 9 10 10 10 8 8 10 10 8 8 9 9 12 12 12 15 15 15 8 8 15 15 8 8 12 12 15 15 14 14 18 18 9 9 2 2 2 4 4 4 3 3 5 5 12 12 16 16 12 12 14 14 6 6 13 13 13 13 32 32 14 14 33 33 7 7 22 22 7 7 21 21 16 16 34 34 18 18 36 36 18 18 37 37 25 25 26 26 24 24 26 26 24 24 24 25 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 9 9 11 11 11 8 8 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 8 8 12 12 12 12 15 15 15 15 14 14 15 15 9 9 18 18 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 26 4 7 10 29 30 5 27 28 5 27 28 1 7 1 7 2 11 2 11 4 27 28 4 27 28 3 13 3 13 6 31 6 31 13 17 5 31 1 4 21 22 1 29 30 1 29 30 14 16 14 16 6 17 6 17 19 32 19 32 20 33 20 33 20 34 20 34 19 35 19 35 24 36 24 36 25 37 25 37 17 35 17 35 23 38 23 38 23 39 23 39 21 38 21 38 22 39 22 39 40 41 42 40 41 -4.1245 173.2651 -0.6455 -120.9228 118.624 66.226 -173.9467 -53.8705 -117.7161 2.1112 122.1874 -175.1334 7.2284 8.7527 -168.8854 -6.5704 174.397 169.557 -9.4755 71.6041 -45.9023 -167.2358 -108.9117 133.5818 12.2483 -2.3144 177.4661 178.2105 -2.009 -177.3907 3.5992 2.0724 -176.9376 -0.4903 179.709 -0.6994 178.2715 5.7979 -177.0817 36.6134 -146.1079 -173.676 -53.4527 67.0211 5.3582 125.5815 -113.9447 -179.3546 0.8113 0.8793 -178.9548 0.3416 -179.8589 -179.8247 -0.0252 179.7719 -0.1011 -0.0619 -179.9349 179.883 -0.0688 0.0767 -179.8751 0.0975 -179.9082 179.966 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.2938999999997 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2.682989 4.070968 4.737033 3.288114 5.089635 6.132205 5.308615 6.392159 6.831854 6.236350 6.062383 8.161767 7.599317 7.458413 9.675001 0.000000 4.511255 3.614339 3.836619 2.112956 2.094044 3.844532 2.711647 1.101841 2.761810 3.229818 4.459525 3.386885 4.520273 4.666777 2.535038 5.818145 6.050615 4.023780 6.958675 7.053561 5.207164 4.487051 6.771849 6.452720 5.891548 8.258769 1.821828 0.000000 2.487041 2.764235 5.187962 3.201626 5.574865 7.748411 4.657638 4.527435 3.434336 2.164576 1.100378 5.815898 7.153814 7.981689 6.641284 7.848438 9.302844 5.520680 9.175119 9.829500 5.741447 6.616379 7.852824 6.950911 7.679189 9.220356 4.582573 5.027224 0.000000 2.481378 2.834160 4.140813 3.120409 5.037700 7.093276 4.678362 4.407933 3.411469 2.157622 1.101398 4.882301 6.064982 7.041761 6.187102 6.534839 8.254928 5.553901 7.816210 8.590020 5.537412 6.856212 7.910846 6.804995 7.905468 9.281445 4.488563 5.206752 1.800004 0.000000 5.419632 5.487089 4.457817 3.546019 2.115688 2.085583 2.810812 2.630246 3.569107 4.906526 5.908490 3.431207 3.866664 3.335660 1.093745 5.285482 4.518729 3.629131 6.083256 5.761417 4.761678 3.827188 5.942938 5.787302 5.057640 7.320443 3.524265 2.207984 6.678145 6.499071 0.000000 6.986590 5.760887 2.606591 5.490786 4.102260 4.651716 6.604477 5.115799 6.187763 5.728025 6.485038 2.691275 2.164873 3.453585 4.836554 1.094945 3.936666 7.564101 2.188947 3.455291 7.751003 8.621276 9.872143 8.938714 9.703603 11.189783 5.039939 6.061765 7.475979 6.075821 5.904529 0.000000 8.503648 8.604668 5.841439 7.039116 4.796650 2.627239 6.516098 6.236119 7.077661 8.139888 8.974578 4.679515 3.444736 2.163027 3.936034 3.935733 1.093967 6.869621 3.460479 2.190108 7.238149 7.222721 8.259596 7.918051 7.915367 9.255547 6.792009 6.453857 10.002631 9.052290 4.644838 5.030145 0.000000 8.976120 8.236019 5.011292 7.648151 5.865700 5.347624 8.246395 7.155397 8.110313 8.098502 8.784323 4.673887 3.438967 3.935480 6.083637 2.171158 3.444617 8.951282 1.095000 2.186238 9.009424 9.865366 10.826011 9.972130 10.754794 11.964352 7.236728 7.942390 9.826617 8.366384 7.163674 2.530284 4.364050 0.000000 9.603249 9.389079 6.221750 8.252664 6.118320 4.603497 8.206435 7.581540 8.461293 9.066979 9.813342 5.395871 3.921202 3.439902 5.745330 3.438842 2.168060 8.662518 2.184700 1.095528 8.789433 9.282975 10.125050 9.527465 9.992158 11.104514 7.915303 8.090424 10.886904 9.612870 6.679570 4.360275 2.527109 2.511693 0.000000 2.762948 6.193202 5.882403 4.192093 5.039957 5.602000 2.771388 5.118345 2.911702 4.960894 4.483051 5.506906 5.998873 6.029034 5.099007 6.873382 6.929772 2.189130 7.662987 7.685065 1.095728 3.444209 3.454451 2.172569 3.914841 4.729937 6.067824 5.345235 5.240421 4.773863 5.079779 7.139738 7.234873 8.468963 8.504961 0.000000 5.089888 6.877421 7.008187 4.695102 4.941937 5.062208 2.613740 4.708009 3.799650 5.947258 6.325366 6.243375 6.831617 6.305681 4.305648 8.189315 7.313778 2.169090 8.969944 8.578806 3.433591 1.094890 3.459646 3.908230 2.183046 4.740138 5.719377 3.992831 6.796053 7.170668 3.390649 8.728161 7.223046 10.024755 9.403055 4.343347 0.000000 4.927268 8.604097 8.279457 6.540367 7.197685 7.187713 4.666431 7.352314 5.171591 7.359185 6.778419 7.761362 8.019953 7.742078 6.911073 8.875278 8.375991 3.442512 9.421585 9.186695 2.166986 3.910140 2.177096 1.096828 3.427734 2.762297 8.373140 7.364080 7.372906 7.089241 6.709602 9.279104 8.416553 10.209309 9.825060 2.486752 5.004898 0.000000 6.534638 9.126681 9.130881 6.891142 7.147871 6.791861 4.591319 7.092220 5.734542 8.073789 8.129292 8.317322 8.676303 7.974671 6.366701 9.944140 8.709744 3.443343 10.525592 9.959103 3.916209 2.167619 2.178939 3.427792 1.096685 2.763154 8.143900 6.470359 8.562532 8.894814 5.561302 10.565227 8.418818 11.545603 10.623531 5.011482 2.507852 4.338951 0.000000 6.960181 10.593053 10.475798 8.456072 9.063032 8.784648 6.309745 9.136314 7.057526 9.363665 8.843400 9.843934 10.075231 9.568382 8.537832 11.045281 10.117633 4.903963 11.511318 11.072908 4.116110 4.617739 2.181041 2.725573 3.434861 1.104222 10.199170 8.892688 9.284339 9.312622 8.091041 11.553881 9.936219 12.354266 11.626670 4.813198 5.574902 2.521805 3.762091 0.000000 7.566959 10.837843 10.319948 8.554636 8.684235 7.964199 6.265411 8.965763 7.238468 9.652211 9.389956 9.506211 9.543427 8.811391 7.915166 10.547974 9.203934 4.882029 10.865135 10.231872 4.357771 4.344629 2.177714 3.091139 3.082159 1.107683 10.065410 8.650970 9.958803 9.874838 7.453042 11.201153 8.857980 11.743979 10.694402 5.178126 5.180749 3.198658 3.186573 1.780627 0.000000 7.480558 10.768524 10.764776 8.568049 9.049011 8.660102 6.285769 9.050982 7.231957 9.599877 9.295840 10.032026 10.301754 9.653256 8.365610 11.419549 10.241332 4.902854 11.905754 11.352970 4.616624 4.117179 2.180341 3.429902 2.728916 1.104264 10.121840 8.601041 9.689430 9.926388 7.727284 12.004505 9.946412 12.836812 11.921742 5.563417 4.831358 3.755847 2.528538 1.786990 1.780683 0.000000 0.2348384 0.1334725 0.0970665 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= 283 283 284 284 284 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 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 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= 18528 NPrTT= 94988 LenC2= 15365 LenP2D= 47188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.26D-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= 282 282 282 282 282 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1499.08832979465 -1498.35687578886 0.731454005788 -1499.20483538299 -0.847959594124 -1499.57393798750 -0.369102604508 -1499.58624571269 -0.012307725190 -1499.62971198374 -0.043466271056 -1499.63142795194 -0.001715968198 -1499.63194728973 -0.000519337788 -1499.63201351067 -0.000066220941 -1499.63202783181 -0.000014321137 -1499.63217010601 -0.000142274202 -1499.63217033040 -0.000000224396 -1499.63217077144 -0.000000441035 -1499.63217098912 -0.000000217682 -1499.63217109698 -0.000000107859 -1499.63217110217 -0.000000005191 -1499.63217110263 -0.000000000453 -1499.63217110268 -0.000000000057 -1499.63217110275 -0.000000000071 -1499.63217110 19 1.495284625181e+03 -8.224150229795e+03 2.873583376742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211959. IVT= 292834 IEndB= 292834 NGot= 4160749568 MDV= 3141172910 LenX= 3141172910 LenY= 3141082469 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.72814813e-01 -2.09094771e-01 3.65644958e-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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.048929807 0.003966425 0.039531519 -0.024672223 0.020455956 -0.006625755 -0.003822648 0.053167124 -0.004206645 0.003353083 0.008811941 0.004423096 0.005305505 0.005471027 -0.005968447 -0.007408391 -0.020887984 0.003519288 -0.024247912 -0.000503759 -0.017175449 -0.003998507 0.001210966 -0.019245228 -0.001865544 -0.018751930 -0.019127072 0.003255206 0.003563261 0.006571077 -0.005463613 0.007630605 0.004167428 -0.026998085 -0.035746591 0.013397095 0.012514336 0.011670743 -0.005730248 0.003949768 -0.013592219 -0.000758885 0.023127780 -0.003045895 -0.012871928 -0.009262825 0.006209297 0.003977518 -0.005706837 -0.017825975 0.002913579 -0.004692689 -0.004025188 -0.008184440 -0.009284552 0.010654429 0.004097515 0.001411776 -0.013580650 -0.000441540 -0.004491904 -0.013690096 0.010693212 0.011648094 0.007677235 -0.011131230 0.013996390 -0.003583563 0.006582882 -0.007388392 -0.003374179 0.002896199 -0.000905738 0.005931863 -0.006497866 0.007313476 -0.000551065 0.004805313 -0.004986114 0.004786365 0.003380314 0.004456749 -0.003008351 -0.001021422 -0.000456078 0.005520340 0.001287326 -0.002740033 0.002453097 0.004564268 -0.001128162 0.000193644 0.002110952 0.003551659 0.006786935 -0.001735675 0.004948469 -0.003292453 -0.002215614 -0.005441787 0.001872168 0.002475617 -0.003311403 -0.005052633 0.001594819 -0.006332850 -0.000482257 0.000540283 -0.003117733 0.004015238 -0.003892839 0.001762411 -0.004134842 0.004441361 0.006103017 0.001636207 -0.001371343 0.000856627 -0.004300165 0.004693786 0.005535438 -0.006607211 -0.002496204 0.005704429 0.002352141 -0.001966615 0.053167124 0.011613234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1499.67203645427 -1499.67207953554 -0.000043081261 -1499.67207609720 0.000003438334 -1499.67208001955 -0.000003922352 -1499.67208009718 -0.000000077624 -1499.67208011462 -0.000000017445 -1499.67208011653 -0.000000001905 -1499.67208011667 -0.000000000146 -1499.67208011680 -0.000000000127 -1499.67208012 9 1.493359391553e+03 -8.183424490377e+03 2.854492720763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211959. IVT= 292834 IEndB= 292834 NGot= 4160749568 MDV= 3141172910 LenX= 3141172910 LenY= 3141082469 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= 45150 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 -88.118502 -18.770790 -18.750021 -14.078918 -14.074719 -14.017463 -14.009551 -10.037302 -10.023649 -10.018920 -9.999966 -9.989220 -9.958796 -9.958273 -9.951467 -9.933025 -9.924717 -9.921447 -9.921042 -9.920205 -9.917742 -9.911883 -9.909902 -9.909394 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0.978392 0.989918 0.998309 1.007269 1.012158 1.030573 1.039084 1.071246 1.077381 1.085480 1.088855 1.111027 1.120684 1.143043 1.153769 1.166128 1.172584 1.192419 1.214291 1.226222 1.235233 1.258665 1.276444 1.299920 1.340708 1.385812 1.431152 1.463424 1.467523 1.502636 1.567228 1.686353 1.737290 5.109607 5.125935 5.232012 7.411794 22.279721 22.298859 22.385372 22.425571 22.458769 22.492380 22.517379 22.533080 22.564568 22.570292 22.574457 22.594955 22.607663 22.651494 22.665722 22.679890 22.696403 22.764617 22.776381 31.470201 31.479879 31.532507 31.562357 41.530599 41.564394 191.665419 121.096028 29.116885 29.117119 22.044167 22.044307 22.044448 22.045312 15.957254 15.957303 15.955592 15.958418 15.955545 15.954613 15.954185 15.956588 15.951997 15.955946 15.954342 15.955781 15.956641 15.954243 15.954473 15.954424 15.954985 15.955144 15.956148 18.392943 17.454112 17.459494 17.473372 2.342529 2.338651 2.203943 2.088631 2.010191 2.037632 1.611057 1.555388 1.786673 1.680516 1.658461 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1.429082 1.482918 1.662028 1.804799 1.816567 1.671210 2.015109 1.747906 1.701688 1.823967 1.669935 1.717716 2.087003 1.986415 1.634777 2.004573 1.765077 1.918722 1.627380 1.813315 1.872391 1.923762 1.947757 1.777061 1.850599 1.921491 1.931485 2.306630 1.969591 2.426957 2.181505 1.863799 2.314446 2.186522 2.028730 2.612488 1.927987 2.533327 2.209350 1.902811 3.190951 2.459618 2.634812 2.081016 2.342587 2.243061 2.346205 2.248566 2.243914 2.443041 2.977306 2.568547 3.073897 2.391440 2.501821 2.183941 2.297986 2.221744 2.446287 2.401568 2.191289 2.324954 2.454024 2.439333 2.347996 2.480936 2.437778 2.559378 2.564270 2.348182 2.843674 2.770550 2.593504 2.638105 2.736974 2.915228 3.070829 2.892198 2.953252 2.704429 2.896817 2.903127 2.690223 2.961455 2.998683 2.926573 3.029667 2.878236 2.825380 2.862655 2.903023 2.995001 2.622528 2.640954 2.710305 2.778125 2.901625 2.708033 2.916671 3.002030 2.790228 2.547854 2.678882 2.722524 2.707488 2.832882 2.751302 2.767373 2.824341 2.719210 4.111639 3.819674 2.971469 3.188252 4.001129 3.991987 5.056246 5.190560 13.847227 13.871938 13.867874 29.767279 57.409544 57.409011 57.404003 57.401928 57.398131 57.407081 57.399895 57.411226 57.402491 57.407091 57.389507 57.404440 57.400442 57.382990 57.397891 57.395682 57.397035 57.381596 57.382127 80.073041 80.075350 80.068942 80.068143 105.843996 105.842794 495.244807 1.493359391553D+03 PT17301.800S Thu Jun 1 05:08:53 2017 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 S O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.357922 -0.144125 -0.202277 -0.073846 -0.108684 0.000216 -0.021257 -0.493055 -0.280505 0.271852 -0.834802 0.198894 0.089621 0.064823 -0.276725 -0.327776 -0.344292 0.247078 -0.238699 -0.210794 -0.351997 -0.358726 0.469309 -0.389403 -0.389835 -0.812594 0.298655 0.271985 0.310611 0.313408 0.278372 0.276943 0.263145 0.239825 0.239849 0.252256 0.248721 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74110 1.22726 0.97885 1.00681 1.09299 0.85091 1.80116 1.79416 1.79867 0.21037 0.21153 0.21079 0.73535 0.64438 0.70208 0.67666 0.48072 0.61595 1.13255 0.85912 0.97941 0.85955 1.04746 1.14528 1.17656 0.28657 0.33104 0.38064 1.13252 0.85916 0.97283 0.86666 1.19029 1.09265 1.09336 0.41175 0.25644 0.36875 1.15920 0.83100 0.82613 0.68929 1.02155 1.01651 1.05166 0.16524 0.11993 0.23990 1.15926 0.83092 0.83155 0.70313 1.03358 0.97260 1.06711 0.20468 0.06727 0.27464 1.15975 0.83028 0.88664 0.75637 0.92220 1.07709 0.93271 0.08522 0.16145 0.21993 1.15951 0.83055 0.86239 0.72294 0.98189 0.94454 1.06793 0.12913 0.04856 0.27648 1.17430 0.81424 0.74072 0.67022 0.90885 0.86054 0.85526 0.17971 0.08583 0.10911 1.17448 0.81424 0.76799 0.51139 0.82540 0.86938 0.83377 0.12764 0.10133 0.18427 1.17455 0.81413 0.79598 0.19169 0.81785 0.81971 0.84161 0.05663 0.07560 0.08663 1.17428 0.81413 0.71858 0.83601 0.86108 0.89193 0.92197 0.16676 0.18261 0.20645 1.17450 0.81389 0.78781 0.22442 0.80506 0.91182 0.78433 0.10953 0.04705 0.13652 1.17429 0.81382 0.74917 0.47844 0.88187 0.89013 0.85628 0.04361 -0.10313 0.08765 1.17439 0.81386 0.76378 0.40540 0.82983 0.93749 0.80900 0.08761 -0.02682 0.14777 1.17445 0.81420 0.78697 0.41896 0.89910 0.83211 0.82895 0.13061 0.15433 0.18042 1.17439 0.81400 0.75546 0.56256 0.84845 0.94726 0.81239 0.12029 0.10923 0.17899 1.17439 0.81403 0.75602 0.54468 0.86053 0.92461 0.82661 0.10008 0.16533 0.16691 1.17438 0.81412 0.76384 0.37165 0.81417 0.83164 0.93594 0.02654 0.10351 -0.12777 1.17441 0.81414 0.75492 0.53941 0.87414 0.90473 0.82692 0.18609 -0.03399 0.19873 1.17444 0.81413 0.75908 0.52680 0.85696 0.93062 0.80852 0.10561 0.09815 0.12982 1.17437 0.81405 0.75266 0.53347 0.87118 0.83308 0.91446 0.16091 0.18083 0.09248 1.17439 0.81404 0.75353 0.54809 0.86285 0.81848 0.93111 0.12787 0.17455 0.17782 1.17443 0.81407 0.75868 0.39065 0.84430 0.81142 0.91287 -0.00798 0.08730 -0.22572 1.17440 0.81405 0.75201 0.55526 0.85532 0.82197 0.93297 0.14151 0.17158 0.16236 1.17440 0.81407 0.75246 0.54498 0.86517 0.82254 0.92305 0.18236 0.19323 0.09255 1.17419 0.81433 0.72348 0.73024 0.89261 0.90634 0.93242 0.18336 0.20065 0.24893 0.49941 0.20650 0.51014 0.24193 0.50309 0.19874 0.50175 0.18875 0.51220 0.22800 0.50975 0.21842 0.51151 0.22625 0.51498 0.24972 0.51509 0.24982 0.51337 0.23777 0.51408 0.24247 0.51581 0.25218 0.51602 0.25139 0.51001 0.26380 0.50655 0.25565 0.50984 0.26478 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 S O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.220278 -0.198169 -0.244408 -0.120409 -0.144737 -0.031629 -0.023911 -0.398788 -0.209900 0.325629 -0.773792 0.205073 0.127863 0.057684 -0.220112 -0.323024 -0.333199 0.291973 -0.239492 -0.204126 -0.327499 -0.382730 0.439987 -0.381429 -0.364808 -0.806563 0.294092 0.247932 0.298179 0.309501 0.259797 0.271826 0.262242 0.235298 0.235092 0.248858 0.243453 0.232009 0.232591 0.226192 0.237799 0.225377 0.00000 8.73340514e-01 -8.52034139e-01 2.46572535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2198 -2.1657 0.6267 3.1639 -145.7601 -159.5069 -147.3140 9.6109 -3.7851 -1.3876 5.1002 -8.6465 3.5463 9.6109 -3.7851 -1.3876 -91.5808 -151.4582 -49.2134 10.5949 -149.4255 13.7195 -16.1136 -7.1035 20.0588 11.5447 -8698.5103 -4799.6219 -1168.3223 -105.3921 -457.3723 349.7548 -37.4017 -260.5334 -183.7548 -2175.2085 -1650.4348 -939.3237 -153.8991 -79.5679 -59.4264 0 -1499.6720801 8.234E-9 3.155E-5 3.7919083,-6.4284879,2.6365796,7.145481,-2.8141169,-1.0316752 C01 [X(C19H16N4O2S1)] 0.8733405 -0.8520341 0.2465725 @ 0.000025087 -0.000112185 -0.000094366 -0.000053679 0.000054256 -0.000034543 0.000000338 0.000018226 0.000002495 -0.000038079 -0.000021274 0.000015312 0.000035753 -0.000068980 -0.000033695 -0.000009602 -0.000004206 -0.000012583 0.000059323 -0.000013922 -0.000006912 0.000015554 0.000055540 0.000011559 -0.000026311 0.000070058 0.000103286 0.000116879 -0.000082459 0.000001535 -0.000047928 0.000109107 -0.000033153 -0.000012430 -0.000009652 0.000013080 0.000006894 0.000002188 -0.000002432 -0.000006514 0.000004201 -0.000009419 0.000028702 0.000050460 0.000067166 0.000000586 0.000008824 0.000007440 0.000000224 -0.000001905 0.000007677 -0.000084497 0.000005890 -0.000033215 -0.000001398 0.000009153 0.000005252 0.000005601 -0.000002561 -0.000002390 -0.000009446 0.000000190 0.000010524 0.000037020 -0.000000150 0.000002043 -0.000015043 0.000006233 0.000030667 0.000035193 -0.000002362 -0.000000384 -0.000025560 -0.000017028 -0.000023999 0.000001389 0.000000470 -0.000008866 0.000004593 0.000004498 0.000013835 -0.000008637 -0.000005544 0.000000431 -0.000013406 -0.000019189 0.000012610 0.000001625 -0.000034412 0.000022318 -0.000015930 -0.000004757 -0.000014176 -0.000002872 0.000001493 0.000002455 -0.000002472 0.000000219 -0.000000535 -0.000002084 0.000001506 0.000004826 -0.000004768 0.000001416 0.000001658 0.000008488 0.000016532 0.000000005 -0.000002143 -0.000000476 -0.000001844 -0.000006864 -0.000005122 -0.000005280 0.000003878 -0.000001631 -0.000002684 -0.000003325 -0.000009066 0.000001037 -0.000002515 -0.000006265 -0.000018475 0.000008375 0.000002685 0.000001740 348.2938999999997 AuxInfo=1/0/N:26,19,20,16,17,24,25,21,22,11,15,8,23,18,13,14,10,12,9,6,7,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1,25.1/rA:42SO1O1NNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s1s4s7;s2s4;s1s10;s3s5;s12;s6s13;s5s6;s13;s14;s7;s16;s17s19;s18;s18;;s21s23;s22s23;s23;s8;s8;s11;s11;s15;s16;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000063856 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H16N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2938999999997 0 1 AuxInfo=1/0/N:26,19,20,16,17,24,25,21,22,11,15,8,23,18,13,14,10,12,9,6,7,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1,25.1/rA:42SO1O1NNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s1s4s7;s2s4;s1s10;s3s5;s12;s6s13;s5s6;s13;s14;s7;s16;s17s19;s18;s18;;s21s23;s22s23;s23;s8;s8;s11;s11;s15;s16;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22542.inp" -scrdir="/scratch/" chk=000063856-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 000063856 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000197 0.000048 0.138429 0.026690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.247529e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2335.9003360612 300 700 300 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 348.2938999999997 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0.000000 8.220983 7.572850 4.333288 6.789694 4.880364 4.252788 7.271780 6.228748 7.218831 7.369536 8.122061 3.791960 2.444738 2.840527 5.009270 1.404514 2.457067 7.982662 0.000000 8.612698 8.297892 5.145710 7.178869 5.052106 3.725655 7.245218 6.507215 7.442872 7.982564 8.763837 4.300366 2.825695 2.447823 4.776364 2.450146 1.404848 7.799179 1.424009 0.000000 3.298880 6.611931 6.401582 4.441547 5.171864 5.518824 2.505175 5.207227 3.072824 5.389152 5.068548 5.880407 6.357520 6.179849 4.995509 7.376405 7.076128 1.422658 8.127753 7.989441 0.000000 4.618848 7.000306 7.020026 4.733192 5.126069 5.214256 2.424461 4.998195 3.594955 5.942699 6.093231 6.287464 6.815808 6.330955 4.558459 8.098632 7.284477 1.420063 8.846460 8.480757 2.446687 0.000000 5.527242 8.786850 8.627206 6.548726 7.024392 6.808370 4.281599 7.082280 5.198901 7.598921 7.333673 7.929625 8.238487 7.712952 6.457447 9.335858 8.404895 2.865774 9.900334 9.469942 2.468803 2.465104 0.000000 4.514575 7.999136 7.758043 5.833441 6.454588 6.468299 3.776634 6.548945 4.451671 6.770285 6.357538 7.174560 7.508688 7.172084 6.100022 8.495510 7.903105 2.454137 9.107513 8.833022 1.409991 2.813411 1.418673 0.000000 5.542756 8.318301 8.275041 6.056014 6.422172 6.220997 3.724913 6.386030 4.823351 7.213238 7.191924 7.513947 7.904567 7.310418 5.756397 9.132263 8.099075 2.455024 9.758351 9.286630 2.819550 1.408161 1.420136 2.430704 0.000000 6.893811 10.284852 10.083137 8.061867 8.484971 8.068974 5.799378 8.591917 6.701796 9.086440 8.740668 9.359944 9.566395 8.955107 7.840064 10.614955 9.504755 4.383960 11.068621 10.547928 3.861158 3.857587 1.518344 2.558376 2.558619 0.000000 4.733608 2.334776 2.585596 2.063529 2.120035 4.427525 3.895093 1.103937 3.372884 2.486959 3.989351 2.682990 4.070968 4.737033 3.288114 5.089635 6.132205 5.308615 6.392160 6.831854 6.236350 6.062383 8.161767 7.599317 7.458414 9.675001 0.000000 4.511255 3.614340 3.836618 2.112956 2.094044 3.844532 2.711647 1.101841 2.761810 3.229818 4.459525 3.386885 4.520272 4.666776 2.535038 5.818144 6.050614 4.023780 6.958675 7.053560 5.207163 4.487051 6.771849 6.452721 5.891549 8.258769 1.821828 0.000000 2.487040 2.764236 5.187962 3.201626 5.574865 7.748411 4.657638 4.527435 3.434335 2.164576 1.100377 5.815898 7.153814 7.981689 6.641284 7.848438 9.302844 5.520681 9.175119 9.829500 5.741447 6.616379 7.852824 6.950911 7.679189 9.220355 4.582573 5.027224 0.000000 2.481378 2.834160 4.140813 3.120408 5.037700 7.093276 4.678362 4.407933 3.411469 2.157621 1.101397 4.882301 6.064982 7.041761 6.187101 6.534839 8.254928 5.553901 7.816210 8.590020 5.537412 6.856212 7.910845 6.804995 7.905468 9.281445 4.488563 5.206751 1.800004 0.000000 5.419632 5.487089 4.457817 3.546019 2.115688 2.085583 2.810812 2.630246 3.569107 4.906526 5.908490 3.431206 3.866663 3.335660 1.093745 5.285481 4.518729 3.629131 6.083256 5.761416 4.761678 3.827188 5.942937 5.787302 5.057640 7.320443 3.524265 2.207984 6.678145 6.499071 0.000000 6.986590 5.760886 2.606590 5.490786 4.102260 4.651716 6.604477 5.115798 6.187763 5.728025 6.485038 2.691274 2.164874 3.453585 4.836554 1.094946 3.936667 7.564100 2.188947 3.455292 7.751003 8.621275 9.872142 8.938714 9.703603 11.189783 5.039939 6.061764 7.475979 6.075821 5.904528 0.000000 8.503648 8.604668 5.841439 7.039115 4.796649 2.627239 6.516098 6.236118 7.077661 8.139887 8.974578 4.679515 3.444736 2.163027 3.936033 3.935732 1.093967 6.869620 3.460479 2.190108 7.238150 7.222721 8.259595 7.918051 7.915367 9.255546 6.792009 6.453856 10.002631 9.052289 4.644838 5.030145 0.000000 8.976120 8.236019 5.011292 7.648151 5.865700 5.347624 8.246395 7.155397 8.110313 8.098502 8.784323 4.673887 3.438967 3.935480 6.083637 2.171158 3.444617 8.951282 1.095000 2.186238 9.009425 9.865366 10.826010 9.972130 10.754794 11.964352 7.236728 7.942390 9.826618 8.366384 7.163674 2.530284 4.364050 0.000000 9.603249 9.389079 6.221750 8.252664 6.118320 4.603498 8.206435 7.581540 8.461294 9.066979 9.813342 5.395871 3.921202 3.439903 5.745330 3.438842 2.168061 8.662518 2.184700 1.095528 8.789434 9.282975 10.125049 9.527465 9.992159 11.104514 7.915304 8.090424 10.886904 9.612870 6.679570 4.360275 2.527109 2.511693 0.000000 2.762948 6.193202 5.882402 4.192092 5.039957 5.602000 2.771387 5.118344 2.911702 4.960893 4.483051 5.506905 5.998873 6.029033 5.099007 6.873382 6.929772 2.189130 7.662987 7.685064 1.095729 3.444209 3.454451 2.172570 3.914841 4.729937 6.067823 5.345234 5.240420 4.773862 5.079778 7.139737 7.234872 8.468963 8.504961 0.000000 5.089888 6.877421 7.008187 4.695101 4.941937 5.062208 2.613739 4.708009 3.799650 5.947258 6.325366 6.243375 6.831617 6.305681 4.305648 8.189314 7.313778 2.169090 8.969944 8.578805 3.433591 1.094890 3.459646 3.908230 2.183046 4.740137 5.719377 3.992831 6.796053 7.170667 3.390649 8.728161 7.223046 10.024754 9.403055 4.343347 0.000000 4.927269 8.604098 8.279457 6.540367 7.197686 7.187713 4.666431 7.352314 5.171591 7.359185 6.778420 7.761362 8.019953 7.742078 6.911073 8.875278 8.375990 3.442512 9.421585 9.186695 2.166986 3.910140 2.177096 1.096828 3.427734 2.762297 8.373140 7.364080 7.372906 7.089241 6.709602 9.279104 8.416552 10.209309 9.825060 2.486753 5.004898 0.000000 6.534638 9.126682 9.130881 6.891142 7.147871 6.791861 4.591319 7.092219 5.734542 8.073789 8.129293 8.317322 8.676303 7.974670 6.366701 9.944139 8.709743 3.443343 10.525592 9.959102 3.916209 2.167619 2.178939 3.427792 1.096685 2.763154 8.143900 6.470359 8.562532 8.894814 5.561302 10.565227 8.418817 11.545602 10.623531 5.011482 2.507852 4.338952 0.000000 6.960180 10.593053 10.475797 8.456071 9.063032 8.784647 6.309745 9.136313 7.057526 9.363664 8.843400 9.843934 10.075230 9.568382 8.537832 11.045280 10.117633 4.903963 11.511317 11.072908 4.116110 4.617739 2.181041 2.725572 3.434861 1.104222 10.199170 8.892688 9.284339 9.312622 8.091041 11.553880 9.936218 12.354265 11.626670 4.813198 5.574901 2.521804 3.762092 0.000000 7.566959 10.837843 10.319948 8.554635 8.684235 7.964198 6.265411 8.965763 7.238468 9.652211 9.389957 9.506210 9.543427 8.811391 7.915166 10.547974 9.203934 4.882028 10.865135 10.231872 4.357771 4.344629 2.177714 3.091139 3.082159 1.107683 10.065410 8.650970 9.958803 9.874838 7.453042 11.201153 8.857979 11.743979 10.694402 5.178126 5.180749 3.198657 3.186573 1.780627 0.000000 7.480558 10.768525 10.764776 8.568049 9.049012 8.660101 6.285769 9.050982 7.231957 9.599877 9.295841 10.032026 10.301754 9.653256 8.365610 11.419549 10.241332 4.902854 11.905754 11.352970 4.616625 4.117179 2.180342 3.429901 2.728915 1.104264 10.121840 8.601042 9.689430 9.926388 7.727284 12.004505 9.946412 12.836812 11.921742 5.563418 4.831358 3.755847 2.528539 1.786991 1.780683 0.000000 C19H16N4O2S 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 0 348.2938999999997 AuxInfo=1/0/N:26,19,20,16,17,24,25,21,22,11,15,8,23,18,13,14,10,12,9,6,7,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,24.1,25.1/rA:42SO1O1NNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s1s4s7;s2s4;s1s10;s3s5;s12;s6s13;s5s6;s13;s14;s7;s16;s17s19;s18;s18;;s21s23;s22s23;s23;s8;s8;s11;s11;s15;s16;s17;s19;s20;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2348385 0.1334725 0.0970665 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= 18528 NPrTT= 94988 LenC2= 15365 LenP2D= 47188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.26D-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= 282 282 282 282 282 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1499.15718122388 -1498.03978008920 1.117401134681 -1498.98832885030 -0.948548761095 -1499.58198223409 -0.593653383791 -1499.56828348056 0.013698753532 -1499.65164458860 -0.083361108040 -1499.67079263489 -0.019148046288 -1499.67168274195 -0.000890107067 -1499.67185961713 -0.000176875177 -1499.67190900444 -0.000049387311 -1499.67209434251 -0.000185338073 -1499.67209332038 0.000001022135 -1499.67209503795 -0.000001717567 -1499.67209535691 -0.000000318965 -1499.67209548516 -0.000000128249 -1499.67209549338 -0.000000008221 -1499.67209549398 -0.000000000598 -1499.67209549421 -0.000000000226 -1499.67209549422 -0.000000000011 -1499.67209549 19 1.493359368806e+03 -8.183424310655e+03 2.854492510294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212451. IVT= 293326 IEndB= 293326 NGot= 4160749568 MDV= 3141172418 LenX= 3141172418 LenY= 3141081977 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= 45150 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= 4160748844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032931795. 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= 45150 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= 1.95D-14 1.00D-09 XBig12= 7.50D+02 1.13D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.88D+02 2.75D+00. 126 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.42D+00 9.74D-02. 126 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 1.38D-03 3.02D-03. 107 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 4.06D-07 6.71D-05. 19 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 3.56D-11 5.56D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 5.50D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 633 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.364 43.175 311.092 -25.395 -9.618 198.837 504.768 127.975 658.953 -70.440 -51.299 432.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3907.500S Thu Jun 1 05:17:14 2017 -88.11851 -18.77080 -18.75002 -14.07893 -14.07474 -14.01748 -14.00955 -10.03731 -10.02367 -10.01893 -9.99997 -9.98922 -9.95879 -9.95826 -9.95147 -9.93302 -9.92471 -9.92144 -9.92103 -9.92020 -9.91774 -9.91188 -9.90991 -9.90939 -9.90895 -9.89604 -7.71936 -5.74218 -5.73815 -5.72857 -0.99117 -0.97126 -0.93030 -0.91132 -0.86406 -0.84501 -0.78600 -0.77938 -0.76329 -0.71275 -0.70932 -0.69454 -0.68108 -0.67359 -0.66082 -0.62860 -0.62057 -0.59505 -0.58915 -0.55872 -0.55288 -0.53661 -0.52980 -0.51455 -0.49404 -0.48807 -0.47194 -0.45064 -0.44665 -0.43274 -0.43171 -0.42147 -0.41739 -0.41558 -0.40566 -0.40119 -0.39626 -0.39145 -0.39053 -0.38272 -0.37869 -0.37576 -0.36773 -0.36678 -0.34991 -0.34370 -0.34256 -0.33610 -0.33259 -0.32943 -0.32536 -0.32209 -0.31879 -0.30478 -0.27201 -0.26484 -0.24726 -0.24160 -0.23808 -0.23133 -0.23066 -0.22719 -0.22201 -0.21434 -0.19729 -0.08514 -0.08144 -0.07612 -0.04831 -0.04445 -0.03046 -0.02187 -0.00848 0.00332 0.01243 0.07493 0.07693 0.08502 0.08879 0.09252 0.09709 0.10131 0.10630 0.11294 0.11760 0.12721 0.12853 0.13237 0.13443 0.14125 0.14340 0.14791 0.15321 0.15436 0.15929 0.16455 0.16942 0.17378 0.18154 0.18460 0.19133 0.19647 0.19845 0.20978 0.21228 0.22770 0.23176 0.23654 0.24399 0.24740 0.24835 0.25328 0.25957 0.26120 0.26953 0.27183 0.27552 0.28115 0.28790 0.29444 0.29835 0.30362 0.30941 0.31585 0.32088 0.32124 0.32982 0.33202 0.33804 0.34226 0.34333 0.34556 0.35238 0.35379 0.36073 0.36212 0.36444 0.37027 0.37714 0.38353 0.38613 0.38972 0.39236 0.40130 0.40463 0.40619 0.40890 0.41965 0.42134 0.42303 0.42669 0.43746 0.44060 0.44905 0.45869 0.46598 0.47234 0.47965 0.49297 0.50052 0.50643 0.51539 0.51946 0.52937 0.54049 0.55220 0.56982 0.57720 0.58701 0.59147 0.60500 0.60826 0.61323 0.61500 0.62621 0.63159 0.64889 0.65325 0.66189 0.66475 0.67041 0.69719 0.71000 0.71155 0.73091 0.73652 0.75393 0.75799 0.77843 0.79087 0.79786 0.81844 0.82995 0.84325 0.85347 0.85963 0.88067 0.88315 0.89159 0.89605 0.91815 0.92454 0.93176 0.93740 0.95856 0.96289 0.96780 0.97838 0.98991 0.99831 1.00727 1.01212 1.03065 1.03906 1.07124 1.07737 1.08549 1.08886 1.11105 1.12072 1.14308 1.15373 1.16612 1.17258 1.19244 1.21427 1.22624 1.23525 1.25864 1.27642 1.29991 1.34072 1.38580 1.43115 1.46343 1.46752 1.50260 1.56715 1.68632 1.73727 5.10959 5.12591 5.23200 7.41177 22.27972 22.29886 22.38537 22.42556 22.45877 22.49238 22.51738 22.53308 22.56457 22.57029 22.57447 22.59496 22.60767 22.65150 22.66573 22.67989 22.69640 22.76462 22.77638 31.47019 31.47986 31.53250 31.56235 41.53059 41.56440 191.66541 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 S O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.220420 -0.198165 -0.244328 -0.120240 -0.144626 -0.031645 -0.023858 -0.398537 -0.210178 0.325668 -0.773843 0.204738 0.127750 0.057766 -0.220269 -0.322892 -0.333218 0.291918 -0.239504 -0.204150 -0.327498 -0.382714 0.440104 -0.381494 -0.364848 -0.806594 0.294098 0.247879 0.298170 0.309496 0.259891 0.271808 0.262225 0.235302 0.235091 0.248827 0.243451 0.232012 0.232601 0.226193 0.237804 0.225388 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 S O O N N N N C C C C C C C C C C C C C C C C C C C 0.220420 -0.198165 -0.244328 -0.120240 -0.144626 -0.031645 -0.023858 0.143440 -0.210178 0.325668 -0.166177 0.204738 0.127750 0.057766 0.039621 -0.051084 -0.070993 0.291918 -0.004202 0.030941 -0.078671 -0.139263 0.440104 -0.149482 -0.132247 -0.117209 0.00000 -9.04164113e-01 -8.12140164e-01 -2.70068257e-01 2.98364156e+02 4.31746303e+01 3.11092426e+02 -2.53947913e+01 -9.61806236e+00 1.98836806e+02 -6.5981 -0.7930 -0.0003 0.0011 0.0013 3.7366 15.2681 21.4433 22.9121 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 15.1958 21.3652 22.9002 32.4571 38.2566 55.2275 72.4973 87.9348 97.3982 114.2231 131.9447 160.4908 165.0744 225.4868 237.5658 257.6233 280.7604 294.4981 305.0878 336.8624 356.0974 399.1041 409.8017 423.4195 432.2813 457.8312 462.2303 489.4007 502.2532 524.5771 527.4585 538.8102 551.4438 577.5253 584.1931 594.6292 596.0446 633.7356 649.8294 685.0386 697.7858 717.2827 728.3623 751.5680 769.6023 785.2605 797.2006 821.9461 827.9263 838.5017 841.7832 878.6722 882.9640 898.4330 901.9507 944.3605 951.5893 969.9118 977.7707 981.3356 986.6508 1004.5345 1007.1697 1025.1454 1046.3287 1053.5122 1094.8829 1120.9198 1126.4843 1139.7471 1157.1373 1167.5712 1186.0233 1198.9378 1223.2944 1224.5324 1230.1334 1240.9395 1280.1026 1286.9292 1297.3932 1305.7736 1358.4911 1368.0948 1380.6651 1392.1104 1397.1104 1407.3211 1414.0604 1426.9521 1446.6163 1451.5589 1457.1804 1470.9180 1473.2358 1500.8139 1556.1793 1565.8140 1571.3283 1609.2192 1616.7127 1620.0378 1637.5525 1683.6183 2974.1011 3036.9354 3050.4109 3055.2516 3085.1608 3104.7418 3121.6309 3124.5498 3125.9756 3136.0176 3147.3210 3150.3047 3157.9519 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