Gaussian 09 GINC-KIMIK2132 CBGUSER 000037211 EM64L-G09RevD.01 4-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 314.1849999999998 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,23,24,19,17,20,14,15,21,22,16,18,7,6,1,4,5,2,3/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOOOO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s1s9;s2s10;;s3s14;s3;s14s16;s2s6s16;s14;s15;s4s19;s5s20s21;s4;s5s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12843.inp" -scrdir="/scratch/" chk=000037211.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 000037211 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 19 19 20 20 21 23 23 24 11 12 13 18 15 16 21 23 22 24 18 8 9 10 11 25 26 12 27 28 13 29 30 31 32 33 34 35 36 15 17 19 20 17 18 37 21 38 22 39 22 24 40 41 1.4281 1.4281 1.4317 1.3799 1.3632 1.3583 1.3794 1.3753 1.3799 1.3754 1.2561 1.4694 1.4696 1.4615 1.526 1.0977 1.0932 1.526 1.096 1.0979 1.5179 1.0979 1.0984 1.0948 1.097 1.0969 1.0947 1.0966 1.0934 1.3923 1.4203 1.4068 1.3948 1.3755 1.4232 1.0813 1.4003 1.0859 1.3968 1.0836 1.4027 1.334 1.0793 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 13 15 21 22 8 8 9 7 7 7 11 11 25 7 7 7 12 12 27 7 7 7 13 13 29 1 1 1 8 8 31 1 1 1 9 9 33 2 2 2 10 10 35 15 15 17 3 3 14 3 3 17 14 14 16 2 2 6 14 14 21 15 15 22 4 4 19 5 5 20 4 4 24 5 5 23 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 12 18 16 23 24 9 10 10 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 17 19 19 14 20 20 17 18 18 16 37 37 6 16 16 21 38 38 22 39 39 19 22 22 20 21 21 24 40 40 23 41 41 110.816 118.0676 106.928 115.497 115.5147 110.0366 110.7965 110.7951 109.8254 110.4925 112.1729 109.5494 106.2193 108.4666 109.8466 110.3423 110.2647 108.8929 109.3898 108.0666 111.5532 109.9197 111.7199 108.0078 109.6585 105.7548 110.3713 107.6367 109.493 109.9349 111.6947 107.5867 110.3892 109.4931 107.6853 111.6532 109.9049 107.5948 109.3974 108.9393 106.5358 110.519 112.036 109.294 105.745 118.8004 135.4546 110.1764 125.446 124.3776 110.7451 117.836 131.4189 106.4055 127.0216 126.5729 121.6104 112.7786 125.611 118.1767 120.9034 120.92 115.9093 121.7696 122.321 117.3329 121.3856 121.2815 117.2401 121.3055 121.4544 123.1454 112.0249 124.8296 123.1518 112.0248 124.8234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 12 12 12 11 11 11 18 18 18 13 13 16 16 15 15 23 23 21 21 24 24 22 22 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 17 17 19 19 15 15 19 19 15 15 17 17 3 3 14 14 3 3 18 18 3 3 17 17 14 14 38 38 15 15 39 39 4 4 19 19 4 4 40 40 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 11 11 11 12 12 12 13 13 13 18 18 15 15 16 16 21 21 23 23 22 22 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 8 31 32 9 33 34 10 35 36 6 16 14 20 17 18 19 22 24 40 20 21 23 41 11 25 26 11 25 26 12 27 28 12 27 28 13 29 30 13 29 30 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 3 20 3 20 16 37 16 37 21 38 21 38 22 39 22 39 14 37 14 37 2 6 2 6 4 22 4 22 5 21 5 21 5 20 5 20 5 41 5 41 59.7722 179.7519 -63.5771 -59.7304 63.5786 -179.7136 179.999 -59.0901 58.7027 0.0015 -179.945 0.0121 -179.9862 -0.0104 179.9901 -179.9774 0.0187 -0.0262 179.9922 -179.9975 0.003 -0.0101 179.9985 56.652 -64.3102 174.5274 179.5227 58.5605 -62.6019 -56.6136 -176.6775 64.0175 -179.4851 60.4511 -58.854 61.9292 -178.2904 -61.2109 -175.6407 -55.8603 61.2192 -58.0299 -176.6153 64.031 63.4987 -55.0867 -174.4404 -179.5423 61.8723 -57.4814 57.9454 -64.0995 176.583 178.8862 56.8413 -62.4762 -63.2129 174.7422 55.4247 178.4847 58.5384 -63.6082 57.5819 -62.3644 175.489 -57.2088 -177.1551 60.6983 -0.0091 179.9892 179.9972 -0.0045 0.0026 -179.9987 179.9947 -0.0066 0.0017 -179.9965 -179.9896 0.0122 179.9973 0.0006 -0.0007 -179.9974 0.0048 -179.9939 -179.9958 0.0055 179.9467 0.0027 -0.0527 -179.9967 -179.9977 0.0061 0.0005 -179.9957 -179.9909 0.0087 0.0058 -179.9947 -0.0082 179.9923 179.9879 -0.0117 0.0229 -179.9867 -179.9979 -0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 11475 LenP2D= 36069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.86D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00417 0.00758 0.00988 0.01090 0.01397 0.01597 0.01959 0.01970 0.01989 0.02026 0.02042 0.02048 0.02059 0.02068 0.02097 0.02143 0.02145 0.02162 0.02207 0.02237 0.02550 0.02615 0.02771 0.02934 0.03311 0.04485 0.04627 0.05041 0.05183 0.05523 0.05583 0.05612 0.05755 0.05821 0.06094 0.06326 0.06363 0.08645 0.08944 0.09063 0.09087 0.09298 0.10858 0.11122 0.11576 0.11657 0.12428 0.13102 0.13402 0.15092 0.15555 0.15986 0.16000 0.16005 0.16037 0.16391 0.18547 0.21302 0.21695 0.21974 0.22331 0.23141 0.23527 0.23873 0.24237 0.24596 0.24954 0.24995 0.25004 0.25052 0.25209 0.25917 0.28473 0.29879 0.30667 0.33202 0.33886 0.33907 0.33918 0.33953 0.34009 0.34049 0.34070 0.34135 0.34251 0.34287 0.34424 0.34488 0.35067 0.35314 0.35558 0.35641 0.35857 0.36086 0.36140 0.38427 0.39029 0.40268 0.40372 0.40777 0.41791 0.42184 0.43118 0.44758 0.45276 0.45816 0.46388 0.46531 0.47832 0.48189 0.49533 0.49892 0.50712 0.51325 0.57847 0.81080 RFO step: Lambda=-1.02572538D-07. 1 2 3 0.00226783 0.00000224 0.00000000 0.00000133 0.00000031 0.00000031 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 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.78165 2.78271 2.81565 2.65607 2.64678 2.68946 2.69666 2.68085 2.68228 2.68866 2.36796 2.81158 2.80895 2.79873 2.90497 2.11557 2.08900 2.90577 2.09078 2.11494 2.89827 2.08876 2.11115 2.08327 2.09996 2.10037 2.08348 2.08591 2.08679 2.69869 2.72756 2.68706 2.65284 2.62699 2.77373 2.05440 2.63874 2.06528 2.64893 2.06282 2.71478 2.55623 2.05670 2.05589 1.91110 2.01586 1.83997 2.00865 2.00941 1.92288 1.97516 1.97259 1.91933 1.93828 1.91470 1.90533 1.90261 1.88291 1.91745 1.90159 1.94886 1.90818 1.90047 1.88674 1.92808 1.89518 1.96691 1.89355 1.90824 1.86962 1.94024 1.84185 1.91562 1.93928 1.91099 1.91486 1.93989 1.91467 1.84241 1.91101 1.93990 1.91496 1.84971 1.90590 1.89850 1.94131 1.97371 1.89322 1.85107 2.07416 2.35795 1.92811 2.19156 2.16352 1.93708 2.03325 2.31285 1.86855 2.23575 2.17888 2.16257 1.91081 2.20980 2.06120 2.13908 2.08290 2.02574 2.14892 2.10852 2.04592 2.11533 2.12193 2.04062 2.12275 2.11982 2.15761 1.95707 2.16851 2.15261 1.95552 2.17505 1.01463 3.11888 -1.10217 -1.01716 1.09880 -3.12231 2.93592 -1.25453 0.80870 -0.00829 3.13529 -0.00057 3.14016 0.00016 3.14144 3.13741 -0.00368 0.00363 -3.13814 -3.13747 0.00357 -0.00379 3.13803 0.99976 -1.11112 3.09218 -3.05607 1.11623 -0.96365 -1.00132 -3.09131 1.10913 3.05309 0.96310 -1.11965 1.38799 -2.82064 -0.75227 -2.69409 -0.61954 1.44883 -1.01320 -3.05896 1.10631 1.11737 -0.92839 -3.04631 -3.11296 1.12448 -0.99345 1.01776 -1.10034 3.06437 3.10373 0.98563 -1.13284 -1.12158 3.04350 0.92503 -3.12464 1.08911 -1.04631 1.08301 -0.98644 -3.12185 -0.95044 -3.01989 1.12788 0.00075 -3.13999 3.14118 0.00044 -0.00063 3.14150 -3.14077 0.00135 -0.00040 -3.14143 3.13960 -0.00143 -3.14081 0.00060 -0.00020 3.14121 0.00030 3.14138 -3.14092 0.00016 3.12561 -0.01394 -0.01637 3.12727 -3.14093 0.00016 0.00012 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0.00002 0.00013 0.00010 -0.00001 -0.00007 -0.00002 -0.00005 -0.00005 -0.00008 -0.00011 -0.00002 -0.00006 -0.00002 -0.00006 -0.00006 -0.00002 -0.00003 -0.00003 -0.00012 -0.00001 -0.00003 -0.00006 -0.00005 -0.00003 -0.00001 0.00007 -0.00001 0.00006 -0.00002 -0.00019 -0.00007 -0.00001 -0.00001 0.00000 -0.00003 -0.00006 -0.00010 -0.00010 -0.00028 0.00002 0.00005 0.00001 -0.00002 0.00019 0.00001 -0.00016 -0.00004 -0.00004 0.00003 -0.00015 0.00004 0.00008 0.00005 -0.00009 0.00005 -0.00002 0.00012 -0.00004 0.00000 0.00002 -0.00008 -0.00001 -0.00002 0.00005 0.00004 -0.00001 0.00000 -0.00011 -0.00001 0.00012 0.00001 0.00007 -0.00002 -0.00006 0.00013 -0.00015 0.00003 0.00004 -0.00006 0.00003 -0.00002 -0.00007 0.00008 0.00007 -0.00006 0.00000 -0.00003 0.00008 -0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00004 -0.00002 0.00005 -0.00008 0.00008 0.00000 -0.00005 0.00005 -0.00001 0.00002 -0.00009 0.00007 0.00005 -0.00006 0.00001 -0.00020 -0.00027 -0.00027 0.00013 0.00011 0.00006 0.00105 0.00124 0.00122 -0.00043 -0.00015 -0.00006 -0.00016 0.00050 0.00057 -0.00009 -0.00007 0.00001 0.00006 0.00005 0.00005 -0.00011 -0.00008 0.00034 0.00033 0.00027 0.00019 0.00018 0.00012 -0.00040 -0.00044 -0.00042 -0.00024 -0.00028 -0.00026 0.00032 0.00044 0.00046 -0.00001 0.00012 0.00013 -0.00013 -0.00002 -0.00010 -0.00014 -0.00003 -0.00011 -0.00027 -0.00017 -0.00024 0.00024 0.00026 0.00017 0.00027 0.00029 0.00021 0.00040 0.00041 0.00033 0.00174 0.00165 0.00162 0.00166 0.00158 0.00155 0.00162 0.00153 0.00150 -0.00038 -0.00028 -0.00013 -0.00003 0.00067 0.00021 0.00037 -0.00009 0.00001 -0.00008 0.00034 0.00025 0.00018 0.00003 0.00007 -0.00009 -0.00074 -0.00030 -0.00082 -0.00038 0.00117 0.00146 0.00125 0.00155 -0.00001 -0.00002 0.00008 0.00007 -0.00008 -0.00007 0.00007 0.00008 0.00004 0.00004 0.00006 0.00005 0.00009 0.00005 0.00003 0.00000 2.78168 2.78278 2.81566 2.65606 2.64695 2.68937 2.69668 2.68094 2.68233 2.68869 2.36793 2.81160 2.80909 2.79883 2.90496 2.11550 2.08898 2.90571 2.09073 2.11486 2.89816 2.08874 2.11109 2.08326 2.09991 2.10032 2.08345 2.08588 2.08676 2.69857 2.72754 2.68702 2.65278 2.62694 2.77371 2.05439 2.63881 2.06527 2.64899 2.06280 2.71459 2.55616 2.05669 2.05588 1.91110 2.01583 1.83991 2.00855 2.00931 1.92259 1.97518 1.97264 1.91935 1.93826 1.91489 1.90534 1.90245 1.88287 1.91741 1.90162 1.94871 1.90822 1.90055 1.88678 1.92799 1.89523 1.96689 1.89367 1.90820 1.86962 1.94026 1.84177 1.91561 1.93926 1.91104 1.91490 1.93989 1.91466 1.84230 1.91100 1.94002 1.91497 1.84978 1.90587 1.89844 1.94145 1.97356 1.89325 1.85111 2.07410 2.35798 1.92809 2.19149 2.16360 1.93714 2.03319 2.31285 1.86852 2.23583 2.17883 2.16255 1.91082 2.20980 2.06122 2.13905 2.08292 2.02570 2.14891 2.10858 2.04584 2.11541 2.12194 2.04057 2.12280 2.11981 2.15763 1.95698 2.16857 2.15266 1.95546 2.17506 1.01443 3.11861 -1.10243 -1.01703 1.09891 -3.12225 2.93697 -1.25329 0.80993 -0.00872 3.13514 -0.00063 3.14000 0.00066 -3.14117 3.13733 -0.00376 0.00364 -3.13808 -3.13742 0.00362 -0.00390 3.13795 1.00010 -1.11079 3.09246 -3.05588 1.11641 -0.96352 -1.00172 -3.09175 1.10871 3.05285 0.96282 -1.11991 1.38831 -2.82020 -0.75181 -2.69410 -0.61942 1.44897 -1.01333 -3.05898 1.10621 1.11723 -0.92842 -3.04641 -3.11323 1.12431 -0.99369 1.01799 -1.10009 3.06454 3.10400 0.98592 -1.13263 -1.12119 3.04392 0.92536 -3.12290 1.09076 -1.04468 1.08467 -0.98486 -3.12031 -0.94883 -3.01835 1.12938 0.00037 -3.14027 3.14104 0.00040 0.00004 -3.14148 -3.14041 0.00126 -0.00039 -3.14152 3.13995 -0.00118 -3.14063 0.00063 -0.00014 3.14113 -0.00044 3.14108 3.14144 -0.00022 3.12678 -0.01248 -0.01512 3.12881 -3.14094 0.00014 0.00021 3.14129 3.14092 -0.00013 -0.00036 -3.14140 0.00016 3.14118 -3.14089 0.00012 0.00024 3.14154 -3.14121 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000013 0.008591 0.002268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.645906e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 19 19 20 20 21 23 23 24 11 12 13 18 15 16 21 23 22 24 18 8 9 10 11 25 26 12 27 28 13 29 30 31 32 33 34 35 36 15 17 19 20 17 18 37 21 38 22 39 22 24 40 41 1.472 1.4725 1.49 1.4055 1.4006 1.4232 1.427 1.4186 1.4194 1.4228 1.2531 1.4878 1.4864 1.481 1.5372 1.1195 1.1054 1.5377 1.1064 1.1192 1.5337 1.1053 1.1172 1.1024 1.1113 1.1115 1.1025 1.1038 1.1043 1.4281 1.4434 1.4219 1.4038 1.3901 1.4678 1.0871 1.3964 1.0929 1.4018 1.0916 1.4366 1.3527 1.0884 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 13 15 21 22 8 8 9 7 7 7 11 11 25 7 7 7 12 12 27 7 7 7 13 13 29 1 1 1 8 8 31 1 1 1 9 9 33 2 2 2 10 10 35 15 15 17 3 3 14 3 3 17 14 14 16 2 2 6 14 14 21 15 15 22 4 4 19 5 5 20 4 4 24 5 5 23 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 12 18 16 23 24 9 10 10 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 17 19 19 14 20 20 17 18 18 16 37 37 6 16 16 21 38 38 22 39 39 19 22 22 20 21 21 24 40 40 23 41 41 109.4978 115.5005 105.4223 115.0873 115.1305 110.1727 113.1683 113.0211 109.9697 111.0554 109.7043 109.1673 109.0115 107.8826 109.8617 108.9532 111.6614 109.3305 108.8889 108.1021 110.4709 108.586 112.6958 108.4926 109.3342 107.1213 111.1678 105.5304 109.7572 111.1124 109.4915 109.7133 111.1478 109.7023 105.5621 109.493 111.1483 109.7191 105.9807 109.1999 108.7762 111.229 113.0854 108.4733 106.0586 118.8406 135.1008 110.4727 125.567 123.9604 110.9865 116.4969 132.5166 107.0599 128.0993 124.8408 123.906 109.4816 126.6122 118.0982 122.5602 119.3416 116.0665 123.1241 120.8094 117.2228 121.1995 121.5777 116.9189 121.6244 121.4566 123.6221 112.1317 124.2463 123.3356 112.0433 124.6211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 12 12 12 11 11 11 18 18 18 13 13 16 16 15 15 23 23 21 21 24 24 22 22 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 17 17 19 19 15 15 19 19 15 15 17 17 3 3 14 14 3 3 18 18 3 3 17 17 14 14 38 38 15 15 39 39 4 4 19 19 4 4 40 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 11 11 11 12 12 12 13 13 13 18 18 15 15 16 16 21 21 23 23 22 22 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 8 31 32 9 33 34 10 35 36 6 16 14 20 17 18 19 22 24 40 20 21 23 41 11 25 26 11 25 26 12 27 28 12 27 28 13 29 30 13 29 30 1 31 32 1 31 32 1 31 32 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 3 20 3 20 16 37 16 37 21 38 21 38 22 39 22 39 14 37 14 37 2 6 2 6 4 22 4 22 5 21 5 21 5 20 5 20 5 41 5 58.1342 178.6988 -63.1494 -58.2789 62.9567 -178.895 168.2156 -71.8792 46.3352 -0.4748 179.6387 -0.0325 179.9177 0.0089 -180.0086 179.7605 -0.2109 0.2082 -179.8024 -179.7639 0.2048 -0.2171 179.7959 57.2821 -63.6627 177.1691 -175.0998 63.9553 -55.2128 -57.3712 -177.119 63.5485 174.9293 55.1816 -64.151 79.5258 -161.611 -43.1021 -154.36 -35.4968 83.0121 -58.0524 -175.2653 63.3867 64.0204 -53.1926 -174.5406 -178.3593 64.4277 -56.9203 58.3131 -63.045 175.5755 177.8307 56.4725 -64.907 -64.2621 174.3798 53.0003 -179.0284 62.4013 -59.9491 62.0516 -56.5186 -178.869 -54.4564 -173.0267 64.6229 0.0431 -179.908 179.9761 0.025 -0.0361 -180.0055 -179.953 0.0776 -0.0227 -179.9907 179.8861 -0.0819 -179.9553 0.0347 -0.0116 179.9784 0.0174 179.9881 180.0386 0.0093 179.0841 -0.7986 -0.9381 179.1792 -179.962 0.0092 0.007 179.9783 179.9657 -0.003 -0.0245 -179.9933 0.0069 179.9742 -179.9633 0.0041 0.0085 179.9937 -179.9797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.1849999999998 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3.820759 0.000000 1.472545 6.154417 9.768416 13.685334 14.360799 7.532630 2.475277 2.867752 1.537665 3.817665 2.404592 0.000000 5.286631 1.489976 4.900896 9.428965 9.638608 2.762883 2.476787 3.161541 3.772752 1.533701 4.448472 4.894094 0.000000 10.739509 4.279497 2.323863 3.709336 4.237852 4.675504 7.915197 8.533182 8.814341 6.465742 10.013168 10.249790 5.762536 0.000000 11.134365 4.582415 1.400617 4.195509 3.669598 4.224641 8.316875 8.822165 9.383042 6.947419 10.252281 10.731079 5.969990 1.428086 0.000000 8.909603 2.346487 1.423199 5.967475 5.913455 2.432790 6.080917 6.629264 7.184611 4.738810 8.044823 8.500852 3.725453 2.278833 2.246645 0.000000 9.311365 2.891721 2.318438 5.047568 5.636125 3.751542 6.479592 7.143210 7.373781 5.026291 8.617775 8.806436 4.381633 1.443360 2.294140 1.390144 0.000000 7.686613 1.405531 2.458435 7.432203 7.276193 1.253073 4.901675 5.397514 6.136403 3.712460 6.740479 7.335981 2.449232 3.732443 3.619516 1.467796 2.616259 0.000000 11.837037 5.538221 3.649935 2.410238 3.772488 6.096835 9.045568 9.700191 9.820852 7.570917 11.200219 11.302944 7.027814 1.421929 2.453643 3.689421 2.648158 5.126992 0.000000 12.491657 5.959443 2.493945 3.780391 2.404401 5.332942 9.689418 10.149439 10.779120 8.336754 11.565853 12.113561 7.313234 2.499992 1.403822 3.613425 3.651007 4.909850 2.899327 0.000000 13.107703 6.696143 4.158274 1.427009 2.493375 6.893333 10.303764 10.905746 11.143362 8.841260 12.401068 12.607076 8.179505 2.417027 2.768532 4.614171 3.832440 6.081856 1.396363 2.475984 0.000000 13.407973 6.875397 3.713059 2.494813 1.419399 6.574484 10.592395 11.109067 11.576433 9.178764 12.568926 12.977333 8.305092 2.818516 2.380123 4.586451 4.222939 5.994815 2.472765 1.401751 1.436600 0.000000 15.479055 9.097273 6.366673 1.418644 2.443227 9.187825 12.690585 13.279699 13.494403 11.222576 14.783387 14.973408 10.580285 4.818062 4.972064 6.985064 6.229072 8.448876 3.673908 4.174732 2.401167 2.773266 0.000000 15.717787 9.221109 6.101271 2.442844 1.422775 8.963886 12.910948 13.435957 13.831979 11.473526 14.914706 15.266828 10.670669 5.018878 4.778572 6.966923 6.461687 8.388956 4.173791 3.675254 2.777666 2.398804 1.352698 0.000000 2.768844 4.727286 8.012633 11.978762 12.495270 5.973485 2.159573 1.119510 2.741798 2.794744 2.178646 3.305462 3.707746 8.564096 8.955502 6.836623 7.201615 5.752999 9.643388 10.280944 10.868321 11.156629 13.199850 13.422964 0.000000 3.426973 4.077102 7.125285 11.731019 11.856248 4.700266 2.131837 1.105449 3.400328 2.699903 2.166168 3.857428 2.828298 8.126778 8.255525 6.107040 6.793401 4.808876 9.367272 9.530397 10.493937 10.569066 12.862230 12.918537 1.798708 0.000000 3.430992 4.838939 8.451154 11.915885 12.799340 6.622448 2.121767 3.395383 1.106391 2.684143 3.857638 2.171359 3.907467 8.622168 9.256821 7.103650 7.198337 6.146907 9.573819 10.653049 10.909348 11.396759 13.235478 13.615328 3.755842 4.232334 0.000000 2.766822 5.160934 8.776109 12.103378 13.063436 7.007905 2.165681 2.749348 1.119178 2.801368 3.308337 2.175135 4.276751 8.868650 9.547140 7.414065 7.452061 6.496348 9.780485 10.945301 11.128789 11.656261 13.436576 13.849878 2.577057 3.766796 1.801703 0.000000 4.808383 2.647238 6.227169 9.728431 10.528902 4.718171 2.111564 3.396820 2.542794 1.105324 4.581358 3.997373 2.156241 6.352951 6.984699 4.849749 4.920418 4.019676 7.354271 8.385230 8.671258 9.125485 11.023003 11.361727 3.673692 3.757185 2.291116 2.862898 0.000000 4.621803 2.600198 6.034224 9.631315 10.344570 4.529909 2.172163 2.666787 2.967772 1.117170 4.145820 4.342672 2.175970 6.242780 6.813676 4.705814 4.841198 3.870510 7.269926 8.192941 8.552375 8.958659 10.897629 11.199459 2.530610 2.872748 3.339273 2.873147 1.787979 0.000000 2.061807 6.526067 9.671658 14.160808 14.382720 7.187387 3.441672 2.190730 3.851140 4.654848 1.102420 3.332351 5.202298 10.607496 10.792818 8.638657 9.249520 7.343604 11.798733 12.069666 12.965452 13.091088 15.325724 15.424378 2.484248 2.546868 4.890279 4.093869 5.505724 4.799491 0.000000 2.123086 5.916797 9.128596 13.822814 13.965952 6.481201 2.752855 2.176690 3.283479 4.102870 1.111252 2.679680 4.448776 10.174527 10.311217 8.098494 8.789730 6.714352 11.420942 11.600105 12.585577 12.669218 14.982044 15.046693 3.098288 2.477706 4.075904 3.997406 4.811484 4.660287 1.810159 0.000000 2.123044 6.243792 9.767857 13.916283 14.445208 7.397588 2.747658 3.278127 2.177241 4.097085 2.677477 1.111469 4.903130 10.411153 10.797493 8.561031 8.977127 7.324929 11.521869 12.158253 12.791546 13.082805 15.172134 15.402671 3.991941 4.072952 2.480735 3.095842 4.240156 4.838527 3.665084 2.470134 0.000000 2.062786 7.020694 10.666297 14.318805 15.156272 8.538940 3.440078 3.851469 2.191636 4.652348 3.332622 1.102529 5.847996 10.989278 11.563266 9.357492 9.550626 8.263680 11.967335 12.957769 13.303076 13.757698 15.640291 16.004817 4.093661 4.890910 2.556259 2.479465 4.664976 5.090936 4.112971 3.666178 1.810489 0.000000 5.474812 2.126074 5.185896 9.840169 9.943176 2.899150 2.769510 3.654543 3.958281 2.190128 4.680236 4.915510 1.103818 6.182589 6.303024 4.115595 4.851184 2.813469 7.463493 7.606229 8.574408 8.638892 10.960627 11.006853 4.411132 3.366241 3.904408 4.686506 2.486773 3.102931 5.532303 4.432784 4.684100 5.871576 0.000000 5.256693 2.121004 4.995150 9.839357 9.815316 2.546991 2.778301 2.922932 4.233278 2.213559 4.171624 5.160673 1.104284 6.153458 6.175716 4.003660 4.856634 2.622212 7.474498 7.451641 8.541944 8.534610 10.923971 10.917194 3.489387 2.231725 4.601409 4.705695 3.103209 2.585507 4.744289 4.160416 5.173463 6.189409 1.791738 0.000000 8.756223 2.745598 3.359796 5.505077 6.511899 4.249977 5.968180 6.728041 6.696198 4.488574 8.208246 8.182013 4.163904 2.280693 3.355516 2.200265 1.087141 3.009148 3.124893 4.675122 4.464294 5.093085 6.798756 7.202082 6.711703 6.539159 6.472561 6.687345 4.240842 4.242390 8.884058 8.459681 8.430907 8.844785 4.696038 4.795099 0.000000 11.807602 5.801070 4.534166 2.603965 4.645633 6.726917 9.075587 9.791074 9.703106 7.595928 11.294399 11.219042 7.264495 2.211111 3.464451 4.295584 3.034087 5.643970 1.092898 3.991684 2.154035 3.455767 4.010999 4.792253 9.660085 9.575030 9.409703 9.574907 7.274342 7.239244 11.918982 11.582820 11.504815 11.799031 7.735987 7.806686 3.133334 0.000000 12.912604 6.469588 2.823991 4.665854 2.624042 5.446618 10.151158 10.535830 11.325146 8.869304 11.898869 12.592347 7.719143 3.497682 2.199336 4.159591 4.487877 5.270923 3.990852 1.091596 3.467807 2.173459 4.812401 4.035512 10.728797 9.829150 11.239785 11.555002 8.999363 8.778413 12.361391 11.866089 12.577267 13.486821 7.952064 7.743882 5.554701 5.083044 0.000000 16.301313 10.005615 7.414833 2.088163 3.450717 10.214202 13.534735 14.146220 14.272741 12.058060 15.658697 15.771162 11.494467 5.744650 6.015545 7.963071 7.117647 9.430686 4.494073 5.261347 3.348958 3.859609 1.088357 2.161318 14.024637 13.772458 13.988575 14.168086 11.812461 11.702237 16.207352 15.890549 16.001894 16.395130 11.888260 11.873153 7.592500 4.623395 5.892735 0.000000 16.728073 10.216237 6.972368 3.451026 2.090391 9.823220 13.923334 14.421479 14.873425 12.497320 15.890894 16.295773 11.649245 6.061187 5.705139 7.929251 7.500052 9.324394 5.259622 4.491011 3.863262 3.344192 2.164623 1.087928 14.419698 13.868950 14.664666 14.905195 12.406705 12.230797 16.381260 16.002890 16.413307 17.050021 11.965837 11.857506 8.269131 5.872446 4.644624 2.583279 0.000000 0.9800951 0.0593357 0.0567701 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 11369 LenP2D= 35649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.28D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 249 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1162.22855650940 -1162.32642248513 -0.097865975730 -1162.40358728834 -0.077164803203 -1161.75150695613 0.652080332210 -1162.48841845919 -0.736911503069 -1162.53275572187 -0.044337262674 -1162.54651736475 -0.013761642883 -1162.54705388333 -0.000536518578 -1162.54708765188 -0.000033768546 -1162.54711124611 -0.000023594231 -1162.54681730809 0.000293938013 -1162.54681754379 -0.000000235700 -1162.54681779224 -0.000000248442 -1162.54681801509 -0.000000222857 -1162.54681808438 -0.000000069292 -1162.54681808675 -0.000000002362 -1162.54681808727 -0.000000000523 -1162.54681808730 -0.000000000028 -1162.54681808736 -0.000000000062 -1162.54681809 19 1.159039532168e+03 -6.507775824916e+03 2.290985983510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367646. IVT= 247696 IEndB= 247696 NGot= 4160749568 MDV= 3450780223 LenX= 3450780223 LenY= 3450704706 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12582635e+00 -1.36722728e+00 -1.61376377e-02 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 8 8 8 8 8 8 7 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 0.025763659 -0.007515826 0.019649007 -0.021324953 -0.033070456 0.000317924 -0.008072720 0.046343055 -0.001997621 0.004760161 -0.030458348 0.001346544 -0.001322568 0.030598046 -0.001483380 -0.000585202 0.007404458 -0.000203330 -0.006011946 0.007148838 -0.007504649 0.010936388 0.010864067 -0.005382291 0.004439158 0.003086272 -0.009762980 -0.010467136 -0.003892192 -0.007875682 -0.006207528 0.008966197 0.006964290 -0.002640334 -0.012601721 -0.007619633 0.012468672 0.013664799 -0.000890361 -0.004395492 -0.019928031 0.001164894 -0.022833618 0.014948589 0.000085755 0.013441780 -0.026814337 0.000823987 0.008607850 -0.020435667 0.000701415 0.025094729 0.024317815 -0.002180858 -0.006908868 -0.003379370 0.000427244 0.000253519 0.000918421 -0.000050376 0.033837431 -0.013155961 -0.000594423 0.017941244 0.019303419 -0.001623634 -0.021867646 -0.011198628 0.001366651 -0.026180611 0.001988639 0.000862284 -0.001232062 -0.005113625 0.012979783 -0.006855826 0.003968699 -0.001659197 -0.004035529 -0.002482829 -0.005488646 0.000258572 -0.009050632 0.010606006 0.000825677 -0.002873876 -0.005799588 -0.003299056 -0.005795547 0.013013646 0.003321829 0.000615639 0.005639394 -0.003042427 0.005702747 -0.009190988 -0.002500818 0.004562513 -0.009939475 0.004412036 -0.004194562 0.002753962 0.004068300 0.004995660 -0.003349093 0.004547748 0.006867150 0.003174993 0.003903255 -0.001810204 -0.000075817 -0.002967699 -0.005257032 0.000363287 -0.003504251 0.004875833 -0.000119215 -0.006143287 -0.002501793 0.000338981 -0.006482431 0.000389781 0.000211191 0.046343055 0.011701103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1162.57098377754 -1162.57126201848 -0.000278240949 -1162.57126176011 0.000000258375 -1162.57140057101 -0.000138810898 -1162.57139949267 0.000001078338 -1162.57140110545 -0.000001612783 -1162.57140107451 0.000000030939 -1162.57140117378 -0.000000099263 -1162.57140117758 -0.000000003799 -1162.57140117777 -0.000000000192 -1162.57140117779 -0.000000000019 -1162.57140117781 -0.000000000022 -1162.57140118 12 1.157310150184e+03 -6.441067475880e+03 2.258925658690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367646. IVT= 247696 IEndB= 247696 NGot= 4160749568 MDV= 3450780223 LenX= 3450780223 LenY= 3450704706 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.843528 -18.832209 -18.829385 -18.810132 -18.764674 -18.760390 -14.003189 -10.039280 -10.000089 -9.994607 -9.985209 -9.985097 -9.978414 -9.977402 -9.957369 -9.941676 -9.941517 -9.941447 -9.935795 -9.934924 -9.934700 -9.933210 -9.928018 -9.927221 -1.036491 -1.026825 -1.008452 -0.994043 -0.934923 -0.934038 -0.848120 -0.812706 -0.759262 -0.731879 -0.714609 -0.702986 -0.700540 -0.683748 -0.639598 -0.616105 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 1.13243 0.85935 0.95027 0.90161 1.19785 1.07384 1.12862 0.41584 0.26409 0.32217 1.13239 0.85930 0.94889 0.90301 0.98391 1.16528 1.26610 0.19055 0.36435 0.46805 1.13240 0.85922 0.95931 0.90348 0.98101 1.19197 1.24053 0.17660 0.33445 0.44529 1.13234 0.85933 0.94930 0.91090 0.97006 1.15244 1.30572 0.15823 0.35703 0.46959 1.13234 0.85932 0.95001 0.90961 0.97059 1.15740 1.30006 0.15844 0.35242 0.46662 1.13255 0.85912 0.97895 0.86018 1.29104 1.05871 1.01825 0.42418 0.22598 0.37588 1.15939 0.83092 0.82918 0.75110 0.89542 1.01869 1.09592 0.07359 0.18766 0.25684 1.17433 0.81420 0.73412 0.61071 0.89127 0.91065 0.83503 0.07337 0.17020 0.12490 1.17433 0.81421 0.73469 0.60721 0.86329 0.83137 0.93900 0.06538 0.11827 0.20265 1.17432 0.81418 0.73354 0.63080 0.79261 0.89662 0.94917 0.03652 0.10947 0.21713 1.17441 0.81415 0.74443 0.61459 0.83802 0.78807 0.96128 0.08660 0.09928 0.19856 1.17441 0.81415 0.74448 0.61214 0.88611 0.90510 0.79519 0.11416 0.16028 0.10821 1.17444 0.81410 0.75085 0.61242 0.66703 0.93159 0.97771 0.01307 0.09677 0.22534 1.17428 0.81397 0.75181 0.40830 0.91641 0.90325 0.81843 -0.13884 -0.21734 0.23249 1.17437 0.81387 0.76983 0.33522 0.84102 0.87636 0.84134 -0.03543 -0.01451 0.19889 1.17440 0.81393 0.76987 0.37978 0.82262 0.84407 0.87679 -0.07522 -0.02407 0.22639 1.17432 0.81403 0.74829 0.56776 0.90995 0.93879 0.78269 0.09371 0.16983 0.23444 1.17454 0.81387 0.79618 0.24144 0.87494 0.83610 0.76047 0.08096 0.09189 0.16433 1.17428 0.81405 0.74190 0.60295 0.89611 0.95052 0.79650 0.16193 0.18095 0.23481 1.17424 0.81413 0.74164 0.58795 0.89659 0.95287 0.81198 0.12567 0.16535 0.23289 1.17437 0.81400 0.76780 0.30433 0.85647 0.84034 0.85786 -0.05368 -0.01858 0.21693 1.17438 0.81400 0.76866 0.31819 0.78368 0.91693 0.84725 -0.05262 -0.04467 0.21432 1.17439 0.81429 0.76963 0.39242 0.77020 0.94060 0.85720 0.04302 0.11558 0.24755 1.17439 0.81430 0.76866 0.39428 0.85249 0.85436 0.86193 0.09203 0.06867 0.24994 0.50896 0.29443 0.51509 0.27712 0.51389 0.27300 0.50975 0.29748 0.51447 0.26583 0.51036 0.28917 0.51557 0.26782 0.51186 0.29243 0.51185 0.29354 0.51565 0.26898 0.51201 0.24551 0.51325 0.25174 0.50751 0.20051 0.50882 0.21384 0.50476 0.20589 0.50907 0.24016 0.50895 0.23882 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 O O O O O O N 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 -0.246056 -0.281832 -0.224254 -0.264930 -0.256806 -0.224845 -0.098723 -0.338784 -0.350406 -0.354356 -0.319378 -0.314229 -0.263304 0.337256 0.199050 0.191436 -0.433838 0.165289 -0.554013 -0.503313 0.240164 0.259876 -0.124884 -0.131034 0.196607 0.207794 0.213105 0.192774 0.219699 0.200468 0.216609 0.195710 0.194617 0.215374 0.242480 0.235017 0.291981 0.277336 0.289356 0.250765 0.252224 0.00000 -1.04577720e+00 -1.37698969e+00 5.18321633e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6581 -3.5000 0.1317 4.3969 -125.7283 -142.4885 -140.5164 1.6812 -6.4978 4.6145 10.5161 -6.2441 -4.2720 1.6812 -6.4978 4.6145 -586.5348 -26.8587 2.4418 -9.5839 -11.4105 -39.9691 2.4889 6.0413 5.2809 28.9979 -21478.7521 -1287.7252 -327.4679 506.7919 -732.3044 -46.2969 36.5510 6.2233 20.7452 -3568.8121 -3692.9769 -266.1939 168.3985 -12.9336 9.9959 0 -1162.5714012 4.84E-9 2.569E-5 7.818482,-4.6423388,-3.1761432,1.2499475,-4.8309265,3.4307673 C01 [X(C17H17N1O6)] -1.0457772 -1.3769897 0.0518322 @ -0.000000810 0.000010225 0.000021616 0.000006491 0.000006146 0.000029828 0.000056794 -0.000000971 -0.000048907 0.000022828 -0.000015720 -0.000002765 -0.000004999 0.000001084 -0.000006115 0.000002782 -0.000013689 0.000020265 -0.000004657 0.000025151 -0.000016355 -0.000011320 -0.000020990 0.000011262 0.000034326 -0.000026166 0.000018923 -0.000036914 0.000014378 0.000016039 -0.000018277 0.000019224 -0.000021396 -0.000025015 -0.000004958 -0.000027977 0.000030832 0.000002869 -0.000037043 -0.000001946 0.000036199 0.000052315 -0.000052652 -0.000074350 -0.000002145 -0.000008795 0.000008920 0.000033958 -0.000000720 0.000008216 -0.000048783 -0.000036142 0.000003471 -0.000011097 0.000035827 -0.000009374 0.000008612 0.000032674 0.000029351 -0.000015785 -0.000066469 0.000108858 -0.000006755 -0.000005024 -0.000125470 0.000011636 -0.000016608 0.000035233 -0.000005477 0.000018824 -0.000031932 0.000001243 0.000005538 0.000016417 -0.000015394 0.000024693 -0.000007674 0.000014500 0.000006044 0.000007463 0.000016742 -0.000003399 0.000026484 -0.000014376 0.000000587 0.000009249 0.000010558 -0.000001859 -0.000001750 -0.000020609 -0.000003820 0.000002031 -0.000002618 0.000005582 -0.000007833 0.000020274 0.000006685 -0.000007973 0.000012356 0.000005291 0.000016387 0.000004339 -0.000010421 -0.000006493 0.000008261 -0.000013928 -0.000019738 0.000002895 -0.000000893 0.000001211 -0.000008848 0.000005385 0.000003731 0.000000050 0.000007344 -0.000008708 -0.000000264 0.000009832 -0.000005347 -0.000001400 0.000006307 -0.000003159 -0.000001559 314.1849999999998 AuxInfo=1/0/N:8,9,10,11,12,13,23,24,19,17,20,14,15,21,22,16,18,7,6,1,4,5,2,3/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOOOO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s1s9;s2s10;;s3s14;s3;s14s16;s2s6s16;s14;s15;s4s19;s5s20s21;s4;s5s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000037211 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H17NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1849999999998 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,23,24,19,17,20,14,15,21,22,16,18,7,6,1,4,5,2,3/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOOOO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s1s9;s2s10;;s3s14;s3;s14s16;s2s6s16;s14;s15;s4s19;s5s20s21;s4;s5s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13591.inp" -scrdir="/scratch/" chk=000037211-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037211 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000138 0.000036 0.087389 0.026544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.978907e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1862.2602271187 274 644 274 87 87 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 41 41 41 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 0 314.1849999999998 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9.128596 13.822814 13.965952 6.481201 2.752856 2.176690 3.283479 4.102870 1.111252 2.679681 4.448776 10.174528 10.311217 8.098495 8.789730 6.714353 11.420943 11.600106 12.585577 12.669218 14.982044 15.046693 3.098287 2.477706 4.075905 3.997406 4.811484 4.660287 1.810159 0.000000 2.123044 6.243793 9.767858 13.916282 14.445208 7.397588 2.747658 3.278127 2.177241 4.097085 2.677478 1.111468 4.903129 10.411154 10.797493 8.561031 8.977127 7.324929 11.521869 12.158254 12.791546 13.082805 15.172135 15.402671 3.991940 4.072952 2.480735 3.095841 4.240156 4.838527 3.665084 2.470135 0.000000 2.062785 7.020694 10.666297 14.318805 15.156273 8.538940 3.440078 3.851469 2.191637 4.652348 3.332622 1.102529 5.847996 10.989278 11.563266 9.357492 9.550626 8.263680 11.967335 12.957769 13.303076 13.757699 15.640292 16.004817 4.093661 4.890911 2.556260 2.479465 4.664975 5.090936 4.112971 3.666178 1.810489 0.000000 5.474812 2.126074 5.185896 9.840169 9.943176 2.899149 2.769509 3.654543 3.958281 2.190128 4.680236 4.915511 1.103818 6.182589 6.303023 4.115595 4.851183 2.813469 7.463493 7.606228 8.574407 8.638892 10.960627 11.006853 4.411132 3.366240 3.904409 4.686506 2.486774 3.102931 5.532303 4.432785 4.684101 5.871577 0.000000 5.256693 2.121004 4.995150 9.839356 9.815317 2.546991 2.778300 2.922932 4.233277 2.213559 4.171624 5.160673 1.104284 6.153458 6.175716 4.003660 4.856634 2.622213 7.474498 7.451642 8.541944 8.534610 10.923971 10.917195 3.489386 2.231724 4.601408 4.705694 3.103209 2.585507 4.744289 4.160416 5.173463 6.189409 1.791738 0.000000 8.756223 2.745597 3.359795 5.505077 6.511900 4.249977 5.968179 6.728041 6.696198 4.488574 8.208246 8.182013 4.163904 2.280694 3.355516 2.200264 1.087141 3.009148 3.124893 4.675122 4.464294 5.093086 6.798756 7.202083 6.711702 6.539158 6.472561 6.687344 4.240842 4.242390 8.884058 8.459681 8.430906 8.844785 4.696038 4.795099 0.000000 11.807602 5.801070 4.534166 2.603964 4.645633 6.726917 9.075587 9.791075 9.703105 7.595929 11.294400 11.219042 7.264495 2.211110 3.464451 4.295584 3.034087 5.643970 1.092897 3.991684 2.154034 3.455766 4.010999 4.792253 9.660085 9.575030 9.409703 9.574908 7.274342 7.239244 11.918981 11.582820 11.504815 11.799031 7.735987 7.806686 3.133335 0.000000 12.912604 6.469588 2.823991 4.665854 2.624041 5.446618 10.151157 10.535831 11.325146 8.869305 11.898869 12.592347 7.719144 3.497682 2.199336 4.159592 4.487877 5.270923 3.990852 1.091596 3.467806 2.173459 4.812401 4.035512 10.728797 9.829150 11.239784 11.555001 8.999363 8.778412 12.361391 11.866090 12.577268 13.486821 7.952063 7.743882 5.554701 5.083043 0.000000 16.301313 10.005615 7.414833 2.088164 3.450718 10.214203 13.534735 14.146220 14.272741 12.058061 15.658698 15.771162 11.494468 5.744650 6.015545 7.963071 7.117648 9.430686 4.494072 5.261347 3.348959 3.859609 1.088357 2.161318 14.024638 13.772458 13.988575 14.168086 11.812462 11.702237 16.207352 15.890549 16.001895 16.395131 11.888260 11.873153 7.592501 4.623395 5.892735 0.000000 16.728073 10.216237 6.972368 3.451027 2.090391 9.823221 13.923334 14.421479 14.873424 12.497320 15.890894 16.295773 11.649245 6.061186 5.705139 7.929251 7.500052 9.324394 5.259621 4.491010 3.863262 3.344192 2.164623 1.087928 14.419698 13.868950 14.664665 14.905195 12.406705 12.230796 16.381259 16.002890 16.413308 17.050021 11.965836 11.857506 8.269131 5.872446 4.644624 2.583279 0.000000 C17H17NO6 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 0 314.1849999999998 AuxInfo=1/0/N:8,9,10,11,12,13,23,24,19,17,20,14,15,21,22,16,18,7,6,1,4,5,2,3/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OOOOOO1NCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s1s8;s1s9;s2s10;;s3s14;s3;s14s16;s2s6s16;s14;s15;s4s19;s5s20s21;s4;s5s23;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s19;s20;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9800950 0.0593357 0.0567701 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= 15931 NPrTT= 82365 LenC2= 11369 LenP2D= 35649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.28D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1162.27056391850 -1162.35956870218 -0.089004783680 -1162.42520388885 -0.065635186674 -1161.85172245697 0.573481431879 -1162.51909935368 -0.667376896704 -1162.54883218695 -0.029732833275 -1162.57059356618 -0.021761379234 -1162.57117929981 -0.000585733621 -1162.57122056232 -0.000041262519 -1162.57124555482 -0.000024992498 -1162.57137721324 -0.000131658413 -1162.57137685038 0.000000362861 -1162.57137765811 -0.000000807730 -1162.57137771326 -0.000000055152 -1162.57137776735 -0.000000054092 -1162.57137776930 -0.000000001951 -1162.57137776958 -0.000000000283 -1162.57137776963 -0.000000000050 -1162.57137776965 -0.000000000012 -1162.57137777 19 1.157310225371e+03 -6.441067419309e+03 2.258925589050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132333. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 1.17D+03 2.68D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 4.58D+02 5.17D+00. 123 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 2.23D+00 1.64D-01. 123 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 2.52D-03 5.86D-03. 93 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 5.95D-07 5.97D-05. 17 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 7.10D-11 8.71D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.09D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.44D-14 Solved reduced A of dimension 604 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.032 23.301 197.802 -13.403 1.759 115.395 668.868 60.132 461.539 -29.593 -4.907 186.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3388.900S Thu May 4 14:07:05 2017 -18.84353 -18.83221 -18.82938 -18.81013 -18.76468 -18.76039 -14.00319 -10.03928 -10.00009 -9.99461 -9.98521 -9.98510 -9.97841 -9.97740 -9.95737 -9.94167 -9.94152 -9.94145 -9.93580 -9.93492 -9.93470 -9.93321 -9.92801 -9.92722 -1.03649 -1.02683 -1.00845 -0.99404 -0.93492 -0.93404 -0.84812 -0.81271 -0.75926 -0.73188 -0.71461 -0.70299 -0.70054 -0.68375 -0.63960 -0.61610 -0.61233 -0.59091 -0.57316 -0.56224 -0.53710 -0.52668 -0.51099 -0.50884 -0.49532 -0.47135 -0.45137 -0.44875 -0.43940 -0.43380 -0.43030 -0.42365 -0.42216 -0.41993 -0.41763 -0.41686 -0.41129 -0.39934 -0.38962 -0.38180 -0.36962 -0.36786 -0.36266 -0.36246 -0.35811 -0.35457 -0.34712 -0.33085 -0.33073 -0.32209 -0.31858 -0.31494 -0.30565 -0.30185 -0.28408 -0.26034 -0.25865 -0.25008 -0.23491 -0.22199 -0.20563 -0.18325 -0.17778 -0.10238 -0.05812 -0.04640 -0.00361 -0.00334 0.02754 0.03462 0.05218 0.06273 0.07565 0.08005 0.08843 0.09529 0.09561 0.09876 0.10166 0.10936 0.11925 0.12037 0.12270 0.12644 0.12732 0.12981 0.13357 0.14111 0.14191 0.14989 0.15922 0.16170 0.16624 0.17629 0.18143 0.18543 0.19371 0.19596 0.19983 0.20364 0.20960 0.21611 0.21866 0.22682 0.23288 0.23431 0.24043 0.24419 0.24443 0.25323 0.26587 0.26717 0.27505 0.28929 0.29799 0.29933 0.30414 0.30871 0.31394 0.32035 0.32117 0.32255 0.32599 0.33047 0.33389 0.33681 0.33985 0.34712 0.35479 0.36003 0.36063 0.36405 0.36806 0.37204 0.37556 0.37746 0.38460 0.39381 0.39770 0.40775 0.41622 0.41882 0.43106 0.43551 0.44326 0.44954 0.45787 0.46649 0.47247 0.48947 0.50156 0.50446 0.50785 0.52758 0.52925 0.53777 0.54351 0.58315 0.60171 0.61289 0.63770 0.64742 0.66503 0.66908 0.67443 0.70630 0.70689 0.73116 0.74586 0.75591 0.76635 0.77993 0.78814 0.79564 0.82495 0.82858 0.83647 0.84025 0.84193 0.85466 0.87166 0.87990 0.89690 0.89991 0.90771 0.91907 0.93122 0.94692 0.95279 0.96117 0.96685 0.98485 0.99578 1.00429 1.01879 1.02509 1.04160 1.05281 1.06272 1.08224 1.09515 1.10409 1.11161 1.11705 1.13021 1.13461 1.13545 1.14731 1.17311 1.18927 1.20230 1.23431 1.28357 1.28954 1.30944 1.33895 1.35761 1.40319 1.47501 1.52000 1.67186 1.67789 1.70418 1.74114 1.77908 1.78783 22.23773 22.33283 22.39654 22.45467 22.48061 22.51675 22.54622 22.54759 22.57758 22.58825 22.60141 22.60837 22.63232 22.64549 22.67994 22.70828 22.76205 31.52171 41.48779 41.50602 41.52097 41.52781 41.53544 41.54493 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 O O O O O O N 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 -0.246072 -0.281837 -0.224248 -0.264944 -0.256814 -0.224849 -0.098708 -0.338791 -0.350363 -0.354428 -0.319331 -0.314225 -0.263255 0.337287 0.199003 0.191425 -0.433826 0.165305 -0.554005 -0.503337 0.240231 0.259835 -0.124903 -0.131006 0.196603 0.207806 0.213112 0.192733 0.219722 0.200478 0.216612 0.195687 0.194604 0.215377 0.242460 0.235000 0.291967 0.277345 0.289366 0.250765 0.252220 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 O O O O N C C C C C C C C C C C C C C C C C -0.246072 -0.281837 -0.224248 -0.264944 -0.256814 -0.224849 -0.098708 0.065618 0.055482 0.065772 0.092967 0.095756 0.214204 0.337287 0.199003 0.191425 -0.141859 0.165305 -0.276660 -0.213971 0.240231 0.259835 0.125863 0.121214 0.00000 -1.04281539e+00 -1.38016130e+00 -7.11322662e-03 4.01032039e+02 2.33006923e+01 1.97801504e+02 -1.34032209e+01 1.75879325e+00 1.15395378e+02 -2.7028 0.0006 0.0010 0.0011 2.1052 9.9754 15.3954 22.2697 26.0313 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3241 20.8898 25.8200 47.0763 59.9845 65.4485 88.7934 99.5426 133.1985 137.5391 151.7517 170.5513 221.2320 235.7232 251.1119 282.6443 297.6418 316.1899 323.3867 374.8390 388.0062 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