Gaussian 09 GINC-KIMIK2025 CBGUSER 000040891 EM64L-G09RevD.01 9-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 300.1815999999998 0 1 AuxInfo=1/0/N:15,16,17,23,21,22,19,20,10,9,14,11,12,18,13,8,6,7,3,4,5,2,1/E:(1,2,3)(5,6)(7,8)(12,13)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:43OOO1O1O1NNCCCC3C3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s8;s9;s3s6s8;s4s7s8;s2;s10;s13;s13;s13;s5s6s7;s14;s14;s19;s20;s21s22;s9;s9;s10;s10;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31403.inp" -scrdir="/scratch/" chk=000040891.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040891 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 15 15 15 16 16 16 17 17 17 19 19 20 20 21 21 22 22 23 2 8 13 11 12 18 11 18 28 12 18 29 9 11 12 10 24 25 14 26 27 15 16 17 19 20 30 31 32 33 34 35 36 37 38 21 39 22 40 23 41 23 42 43 1.4589 1.4168 1.4203 1.2302 1.23 1.2322 1.3868 1.3914 1.0162 1.3873 1.3915 1.0162 1.5317 1.5149 1.5148 1.525 1.0983 1.0988 1.5073 1.0972 1.0948 1.528 1.5271 1.528 1.3871 1.3872 1.0961 1.0955 1.0955 1.0961 1.096 1.0948 1.0956 1.0956 1.0961 1.395 1.0863 1.3949 1.0863 1.3946 1.0861 1.3949 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 11 11 18 12 12 18 1 1 1 9 9 11 8 8 8 10 10 24 9 9 9 14 14 26 3 3 6 4 4 7 2 2 2 15 15 16 10 10 19 13 13 13 30 30 31 13 13 13 33 33 34 13 13 13 36 36 37 5 5 6 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 13 18 28 28 18 29 29 9 11 12 11 12 12 10 24 25 24 25 25 14 26 27 26 27 27 6 8 8 7 8 8 15 16 17 16 17 17 19 20 20 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 6 7 7 21 39 39 22 40 40 23 41 41 23 42 42 22 43 43 105.4795 105.3957 126.7791 116.6169 116.3627 126.8286 116.5904 116.3501 109.4991 107.0656 108.0553 108.0146 108.6051 115.498 111.0147 110.6989 109.4837 110.3408 108.7991 106.3737 111.3095 111.2002 111.9646 108.8983 107.2918 105.9394 122.9295 122.732 114.313 123.0509 122.6541 114.2717 108.5523 107.5332 108.5632 110.6056 110.8895 110.59 119.4336 119.4398 121.1266 110.8023 111.1044 112.5267 108.265 106.614 107.3039 110.8102 110.805 111.748 106.3752 108.4542 108.4576 112.4799 111.1196 110.7876 107.3398 106.5964 108.2957 122.3908 122.3936 115.1677 119.4377 121.1133 119.4489 119.4295 121.1427 119.4276 119.9953 120.0011 120.0036 119.9973 120.0084 119.9943 120.0135 119.9958 119.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 8 2 2 2 1 1 1 18 18 28 28 11 11 28 28 18 18 29 29 12 12 29 29 1 1 1 11 11 11 12 12 12 1 1 9 9 12 12 1 1 9 9 11 11 8 8 8 24 24 24 25 25 25 9 9 26 26 27 27 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 2 15 15 15 16 16 16 10 10 20 20 10 10 19 19 14 14 39 39 14 14 40 40 19 19 41 41 20 20 42 42 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 8 8 8 13 13 13 11 11 11 11 18 18 18 18 12 12 12 12 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 13 9 11 12 15 16 17 3 8 3 8 5 7 5 7 4 8 4 8 5 6 5 6 10 24 25 10 24 25 10 24 25 3 6 3 6 3 6 4 7 4 7 4 7 14 26 27 14 26 27 14 26 27 19 20 19 20 19 20 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 43 179.9995 176.8568 59.9918 -65.0169 60.0008 179.6932 -60.6271 -167.6832 14.1083 6.4366 -171.7719 179.5644 2.0284 5.4316 -172.1044 167.8324 -13.8829 -6.4132 171.8714 -179.6878 -2.152 -5.4301 172.1057 -54.4195 -177.3226 65.7192 61.8455 -61.0576 -178.0158 -172.2026 64.8944 -52.0638 32.193 -149.5945 -85.6465 92.566 152.5645 -29.223 -32.7678 148.9398 85.9292 -92.3632 -152.599 29.1086 179.3944 57.7802 -60.5168 -57.4961 -179.1103 62.5927 58.8498 -62.7644 178.9386 -89.9732 90.001 32.971 -147.0548 147.2124 -32.8134 53.1868 173.5846 -66.0682 -64.5672 55.8306 176.1778 172.3641 -67.2381 53.109 58.9159 -58.9273 179.9939 177.2925 59.4494 -61.6294 -59.4651 -177.3083 61.6129 65.9105 -173.7177 -53.2808 -53.2602 67.1116 -172.4515 -176.338 -55.9662 64.4707 179.9885 0.1102 0.0148 -179.8635 -179.987 -0.1452 -0.0133 179.8286 -0.0088 -179.9707 179.8716 -0.0903 0.0057 179.9616 -179.8389 0.1171 0.0014 -179.9706 179.9633 -0.0087 0.0001 179.9722 -179.9558 0.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 258 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 43 43 43 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= 81546 LenC2= 13767 LenP2D= 43106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.02D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00113 0.00288 0.00383 0.00398 0.00416 0.00466 0.00565 0.00725 0.01439 0.01476 0.01596 0.01799 0.01826 0.01841 0.02156 0.02158 0.02158 0.02162 0.02181 0.02206 0.02217 0.02241 0.02625 0.03345 0.03606 0.03889 0.04032 0.04416 0.04893 0.05050 0.05538 0.05566 0.05617 0.05624 0.05661 0.05675 0.05810 0.06161 0.07645 0.08145 0.08588 0.08753 0.08856 0.12471 0.12602 0.15642 0.15725 0.15858 0.15981 0.15988 0.15996 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16008 0.16041 0.16071 0.16144 0.16332 0.16830 0.17246 0.19545 0.20948 0.22000 0.22001 0.22529 0.23229 0.23467 0.23606 0.24005 0.24956 0.24968 0.25352 0.26765 0.27114 0.28450 0.29129 0.29781 0.29798 0.30390 0.30897 0.32064 0.32740 0.33838 0.33947 0.34002 0.34114 0.34119 0.34134 0.34156 0.34177 0.34205 0.34217 0.34360 0.34551 0.34725 0.35242 0.35256 0.35269 0.35274 0.35413 0.37946 0.42055 0.42378 0.43016 0.43857 0.44732 0.44932 0.44948 0.46214 0.46424 0.46747 0.47317 0.47586 0.47654 0.49363 0.89921 0.90306 0.90838 RFO step: Lambda=-3.14660349D-09. 1 2 3 0.00243658 0.00000398 0.00000000 0.00000239 0.00000002 0.00000002 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 D109 D110 2.95235 2.75796 2.83612 2.37076 2.37005 2.37237 2.65760 2.65549 1.93836 2.65133 2.65610 1.93803 2.95263 2.93454 2.94240 2.93622 2.09347 2.08853 2.87763 2.08772 2.08344 2.91160 2.92144 2.91114 2.68296 2.68036 2.08549 2.08827 2.08380 2.08554 2.08531 2.08725 2.08307 2.08844 2.08546 2.66901 2.07438 2.67201 2.07347 2.67362 2.07120 2.67187 2.07121 2.07082 1.79143 1.87293 2.23721 2.03210 2.01232 2.23021 2.03813 2.01419 1.83781 1.90001 1.88730 1.93864 1.88318 2.00863 2.00765 1.88993 1.86016 1.91236 1.91612 1.87249 1.92321 1.89378 1.91458 1.93050 1.93392 1.86663 2.09603 2.14683 2.04007 2.10597 2.12937 2.04753 1.91143 1.74742 1.91846 1.95280 1.96693 1.95428 2.10618 2.10941 2.06736 1.93018 1.92060 1.93186 1.89795 1.89027 1.89204 1.93777 1.93719 1.90002 1.90104 1.89285 1.89396 1.93286 1.91998 1.93116 1.89543 1.88490 1.89856 2.14227 2.14127 1.99960 2.11014 2.08405 2.08895 2.10960 2.08189 2.09166 2.09637 2.09293 2.09388 2.09657 2.09230 2.09430 2.08633 2.09824 2.09859 2.88041 -3.07626 1.12699 -1.06666 1.07769 3.13214 -1.09217 -3.09359 0.07141 -0.01531 -3.13349 3.09902 -0.05312 0.02013 -3.13201 3.11681 -0.05149 0.01630 3.13119 -3.11014 0.04200 -0.00914 -3.14020 -0.84461 -2.99016 1.28339 1.20939 -0.93616 -2.94579 -2.85706 1.28057 -0.72906 0.97411 -2.19164 -1.04171 2.07573 3.09540 -0.07035 -0.97856 2.19013 1.00107 -2.11343 -3.10671 0.06197 -3.13918 1.02801 -1.00549 -1.00566 -3.12165 1.12803 1.04654 -1.06946 -3.10295 -1.33980 1.77774 0.75414 -2.41151 2.82115 -0.34450 0.97755 3.07480 -1.11742 -0.94367 1.15358 -3.03864 3.11884 -1.06709 1.02387 1.07015 -1.04702 -3.13053 3.09368 0.97651 -1.10700 -0.96204 -3.07921 1.12046 1.12664 -3.06112 -0.96289 -1.01071 1.08471 -3.10024 3.05258 -1.13518 0.96305 3.11812 -0.03454 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-0.00012 -0.00011 0.00028 0.00034 0.00009 0.00015 -0.00007 -0.00002 0.00012 0.00018 0.00008 0.00007 -0.00010 -0.00011 -0.00015 -0.00021 0.00002 -0.00003 -0.00031 -0.00030 -0.00030 -0.00033 -0.00032 -0.00032 -0.00033 -0.00032 -0.00032 -0.00046 -0.00052 -0.00039 -0.00046 -0.00037 -0.00044 0.00032 0.00033 0.00028 0.00029 0.00025 0.00026 0.00043 0.00040 0.00038 0.00041 0.00039 0.00036 0.00039 0.00037 0.00034 -0.00351 -0.00376 -0.00350 -0.00375 -0.00343 -0.00368 -0.00022 -0.00021 -0.00022 -0.00020 -0.00019 -0.00020 -0.00021 -0.00021 -0.00021 -0.00006 -0.00004 -0.00006 -0.00009 -0.00007 -0.00009 -0.00008 -0.00005 -0.00007 -0.00017 -0.00017 -0.00015 -0.00016 -0.00016 -0.00014 -0.00016 -0.00016 -0.00014 -0.00025 -0.00024 -0.00001 0.00000 0.00024 0.00030 0.00000 0.00006 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00004 2.95236 2.75799 2.83616 2.37073 2.37006 2.37236 2.65765 2.65548 1.93836 2.65133 2.65612 1.93802 2.95267 2.93450 2.94232 2.93624 2.09348 2.08853 2.87761 2.08769 2.08345 2.91160 2.92143 2.91110 2.68293 2.68037 2.08549 2.08827 2.08380 2.08554 2.08531 2.08724 2.08307 2.08844 2.08546 2.66904 2.07437 2.67199 2.07348 2.67360 2.07120 2.67189 2.07121 2.07082 1.79142 1.87293 2.23719 2.03208 2.01234 2.23021 2.03814 2.01418 1.83777 1.90002 1.88734 1.93860 1.88317 2.00866 2.00768 1.88992 1.86018 1.91234 1.91610 1.87249 1.92310 1.89382 1.91455 1.93055 1.93396 1.86665 2.09602 2.14687 2.04004 2.10596 2.12938 2.04752 1.91141 1.74741 1.91847 1.95279 1.96694 1.95429 2.10623 2.10934 2.06737 1.93018 1.92062 1.93189 1.89795 1.89026 1.89202 1.93777 1.93719 1.90002 1.90101 1.89285 1.89397 1.93288 1.92001 1.93120 1.89541 1.88486 1.89854 2.14228 2.14126 1.99959 2.11014 2.08405 2.08895 2.10959 2.08191 2.09165 2.09636 2.09293 2.09388 2.09657 2.09231 2.09430 2.08634 2.09825 2.09858 2.87981 -3.07637 1.12693 -1.06678 1.07758 3.13201 -1.09228 -3.09332 0.07175 -0.01522 -3.13334 3.09895 -0.05314 0.02025 -3.13184 3.11689 -0.05142 0.01620 3.13108 -3.11029 0.04179 -0.00912 -3.14023 -0.84492 -2.99046 1.28309 1.20906 -0.93648 -2.94612 -2.85740 1.28025 -0.72939 0.97365 -2.19216 -1.04210 2.07527 3.09502 -0.07079 -0.97824 2.19045 1.00135 -2.11314 -3.10647 0.06222 -3.13875 1.02842 -1.00511 -1.00525 -3.12126 1.12840 1.04693 -1.06909 -3.10261 -1.34331 1.77397 0.75065 -2.41525 2.81773 -0.34818 0.97733 3.07459 -1.11764 -0.94386 1.15339 -3.03883 3.11863 -1.06730 1.02366 1.07009 -1.04706 -3.13059 3.09359 0.97644 -1.10709 -0.96212 -3.07927 1.12039 1.12647 -3.06129 -0.96304 -1.01087 1.08456 -3.10039 3.05242 -1.13534 0.96291 3.11787 -0.03479 0.00001 3.13054 -3.11731 0.03380 0.00050 -3.13157 -0.00178 3.13580 -3.13228 0.00530 0.00076 -3.13596 3.13278 -0.00394 0.00302 3.13927 -3.13456 0.00170 -0.00252 -3.13877 3.13420 -0.00205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.012441 0.002437 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.308828e-09 Optimization completed on the basis of negligible forces. -- 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 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 15 15 15 16 16 16 17 17 17 19 19 20 20 21 21 22 22 23 2 8 13 11 12 18 11 18 28 12 18 29 9 11 12 10 24 25 14 26 27 15 16 17 19 20 30 31 32 33 34 35 36 37 38 21 39 22 40 23 41 23 42 43 1.5623 1.4594 1.5008 1.2546 1.2542 1.2554 1.4063 1.4052 1.0257 1.403 1.4055 1.0256 1.5625 1.5529 1.5571 1.5538 1.1078 1.1052 1.5228 1.1048 1.1025 1.5408 1.546 1.5405 1.4198 1.4184 1.1036 1.1051 1.1027 1.1036 1.1035 1.1045 1.1023 1.1052 1.1036 1.4124 1.0977 1.414 1.0972 1.4148 1.096 1.4139 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 1 11 11 18 12 12 18 1 1 1 9 9 11 8 8 8 10 10 24 9 9 9 14 14 26 3 3 6 4 4 7 2 2 2 15 15 16 10 10 19 13 13 13 30 30 31 13 13 13 33 33 34 13 13 13 36 36 37 5 5 6 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 13 18 28 28 18 29 29 9 11 12 11 12 12 10 24 25 24 25 25 14 26 27 26 27 27 6 8 8 7 8 8 15 16 17 16 17 17 19 20 20 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 6 7 7 21 39 39 22 40 40 23 41 41 23 42 42 22 43 43 102.6416 107.3109 128.1824 116.4305 115.2977 127.7818 116.7761 115.4043 105.2986 108.8624 108.1345 111.0757 107.8983 115.0861 115.0301 108.2853 106.5794 109.5699 109.7857 107.2857 110.1916 108.5055 109.6973 110.6096 110.8056 106.9503 120.0938 123.0045 116.8872 120.6629 122.0041 117.3146 109.5166 100.1196 109.9194 111.8874 112.6968 111.972 120.6751 120.8603 118.4508 110.5913 110.0423 110.6877 108.7447 108.3044 108.406 111.026 110.9927 108.863 108.9214 108.4522 108.5158 110.7446 110.0069 110.6471 108.6003 107.9969 108.7794 122.7428 122.6855 114.5688 120.9021 119.407 119.6878 120.8709 119.2837 119.8431 120.113 119.916 119.9706 120.1248 119.8798 119.9948 119.5382 120.2206 120.2405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 8 2 2 2 1 1 1 18 18 28 28 11 11 28 28 18 18 29 29 12 12 29 29 1 1 1 11 11 11 12 12 12 1 1 9 9 12 12 1 1 9 9 11 11 8 8 8 24 24 24 25 25 25 9 9 26 26 27 27 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 2 15 15 15 16 16 16 10 10 20 20 10 10 19 19 14 14 39 39 14 14 40 40 19 19 41 41 20 20 42 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 8 8 8 13 13 13 11 11 11 11 18 18 18 18 12 12 12 12 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 13 9 11 12 15 16 17 3 8 3 8 5 7 5 7 4 8 4 8 5 6 5 6 10 24 25 10 24 25 10 24 25 3 6 3 6 3 6 4 7 4 7 4 7 14 26 27 14 26 27 14 26 27 19 20 19 20 19 20 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 165.0353 -176.2569 64.5717 -61.115 61.7468 179.4582 -62.577 -177.2499 4.0916 -0.8771 -179.5356 177.5606 -3.0436 1.1532 -179.451 178.58 -2.95 0.9338 179.4037 -178.1977 2.4061 -0.524 -179.9201 -48.3927 -171.3236 73.5327 69.293 -53.6379 -168.7816 -163.6977 73.3714 -41.7723 55.8124 -125.5717 -59.6854 118.9305 177.3531 -4.031 -56.0671 125.4849 57.3571 -121.0909 -178.0016 3.5504 -179.8618 58.9007 -57.6103 -57.62 -178.8576 64.6315 59.9623 -61.2753 -177.7862 -76.7646 101.8568 43.2093 -138.1693 161.6402 -19.7383 56.0093 176.1728 -64.0236 -54.0682 66.0954 -174.101 178.6965 -61.1399 58.6636 61.3152 -59.9898 -179.3663 177.2549 55.9499 -63.4267 -55.1207 -176.4258 64.1977 64.5519 -175.3892 -55.1695 -57.9094 62.1495 -177.6308 174.9002 -65.0409 55.1788 178.6549 -1.9792 0.0008 179.3667 -178.623 1.9193 0.0285 -179.4292 -0.1014 179.6668 -179.4655 0.3026 0.0427 -179.6791 179.4974 -0.2244 0.1717 179.866 -179.5964 0.098 -0.1426 -179.8369 179.5788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1815999999998 AuxInfo=1/0/N:15,16,17,23,21,22,19,20,10,9,14,11,12,18,13,8,6,7,3,4,5,2,1/E:(1,2,3)(5,6)(7,8)(12,13)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:43OOO1O1O1NNCCCC3C3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s8;s9;s3s6s8;s4s7s8;s2;s10;s13;s13;s13;s5s6s7;s14;s14;s19;s20;s21s22;s9;s9;s10;s10;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458901 0.000000 2.696642 2.898283 0.000000 2.718946 3.025518 4.666864 0.000000 5.333205 5.280513 4.594948 4.596805 0.000000 3.555639 3.640127 2.300303 4.032855 2.300326 0.000000 3.564250 3.690844 4.031538 2.301844 2.300379 2.349260 0.000000 1.416836 2.288923 2.413276 2.412059 4.099134 2.438848 2.438580 0.000000 2.408776 3.672326 3.163300 3.174857 4.720761 3.230315 3.237574 1.531676 0.000000 2.847446 4.167860 3.042188 4.500646 5.818174 3.965885 4.613020 2.519335 1.525027 0.000000 2.358429 2.665235 1.230233 3.669959 3.596214 1.386757 2.817714 1.514919 2.464995 2.941804 0.000000 2.373263 2.742135 3.670606 1.229979 3.597075 2.819038 1.387252 1.514789 2.474083 3.834112 2.562281 0.000000 2.290348 1.420257 3.870921 3.982927 6.685146 5.009656 5.052794 3.518666 4.698305 4.925119 3.938424 3.999652 0.000000 4.248397 5.629972 4.430873 5.540014 6.754950 5.144574 5.661800 3.860922 2.503660 1.507288 4.318942 4.973253 6.321471 0.000000 2.701945 2.394325 3.667279 5.075439 7.410316 5.414170 5.958672 3.976237 4.869350 4.609631 4.156397 4.903011 1.527980 5.930449 0.000000 3.651987 2.378209 4.706184 4.874527 7.111309 5.653269 5.723124 4.667117 6.011896 6.314355 4.816143 4.907333 1.527082 7.756968 2.511786 0.000000 2.709305 2.394492 5.006292 3.730206 7.385297 5.916386 5.420889 3.981340 4.918307 5.271184 4.858915 4.182406 1.527985 6.490652 2.516831 2.511554 0.000000 4.105034 4.142916 3.591795 3.593427 1.232242 1.391438 1.391464 2.872206 3.616071 4.736585 2.483909 2.484912 5.560829 5.790275 6.259535 6.130066 6.237993 0.000000 4.776592 6.222506 5.522762 5.930261 7.857471 6.312525 6.498031 4.657337 3.316769 2.500131 5.398176 5.631416 6.705061 1.387060 6.296833 8.211501 6.586345 6.849803 0.000000 5.308216 6.598107 4.904652 6.446365 6.787646 5.357277 6.126561 4.665560 3.317222 2.500351 4.807660 5.720971 7.421165 1.387227 7.013475 8.785142 7.730139 6.005687 2.416124 0.000000 6.161639 7.611005 6.786468 7.125639 8.865076 7.465668 7.625368 5.963411 4.538663 3.782019 6.659165 6.851786 8.089608 2.402447 7.647543 9.600287 7.912249 7.945731 1.394957 2.789884 0.000000 6.582212 7.920923 6.293650 7.560454 7.932292 6.677421 7.311318 5.969730 4.538883 3.782055 6.190062 6.925471 8.692263 2.402420 8.247527 10.095202 8.886859 7.230650 2.789753 1.394877 2.415974 0.000000 6.943864 8.362660 7.113927 7.859221 8.898185 7.622570 7.984904 6.521719 5.039598 4.281174 6.994999 7.420809 8.985322 2.773887 8.524466 10.459563 8.966445 8.112532 2.415804 2.415983 1.394640 1.394897 0.000000 3.362469 4.461220 3.554879 3.614177 4.162263 3.024523 3.061506 2.177496 1.098299 2.167117 2.720817 2.764081 5.621969 2.739179 5.844133 6.837315 5.906090 3.231186 3.717496 3.102657 4.729369 4.262970 4.953962 0.000000 2.709452 4.040085 4.146452 2.919037 5.371551 4.154237 3.592316 2.162436 1.098813 2.147813 3.425294 2.641377 4.910706 2.726252 5.195964 6.285551 4.783376 4.292099 3.083138 3.716306 4.250208 4.729504 4.949066 1.758994 0.000000 2.508292 3.834692 3.211454 4.583530 6.526569 4.554920 5.113148 2.763586 2.177121 1.097232 3.321131 4.112071 4.298409 2.132407 3.809313 5.751696 4.563926 5.369236 2.627972 3.334141 3.993850 4.489987 4.751364 3.085481 2.516800 0.000000 3.212696 4.292570 2.408056 5.079345 5.607416 3.583408 4.787574 2.795598 2.184752 1.094763 2.610460 4.219149 5.104986 2.109830 4.651668 6.363362 5.737748 4.598666 3.316148 2.598527 4.467456 3.963973 4.723825 2.548315 3.076099 1.749908 0.000000 4.371353 4.351077 2.516226 5.037402 2.507865 1.016223 3.257797 3.360673 4.045047 4.544280 2.053914 3.830556 5.648216 5.655182 5.910051 6.163291 6.700450 2.055383 6.914017 5.684158 8.015005 6.981827 8.044191 3.760358 5.038363 5.158582 3.945556 0.000000 4.383621 4.424721 5.035883 2.518229 2.507728 3.257698 1.016210 3.360406 4.055174 5.503482 3.829151 2.054063 5.714652 6.456336 6.758680 6.274311 5.928440 2.055260 7.206257 6.902560 8.271954 8.008687 8.632873 3.811975 4.222527 5.998384 5.750271 4.077973 0.000000 3.039702 2.611958 3.088149 5.510984 7.113723 5.021678 5.974821 4.056240 4.997965 4.640326 3.825613 5.106640 2.173902 6.007776 1.096126 2.803681 3.471217 6.028744 6.576090 6.929562 7.916549 8.212428 8.646806 5.860744 5.534604 3.984611 4.423249 5.348482 6.841172 0.000000 3.721246 3.351137 4.699508 5.955420 8.463432 6.489787 6.989099 5.044015 5.886129 5.544753 5.245702 5.905058 2.177256 6.776168 1.095550 2.738204 2.835663 7.324496 7.008649 7.895718 8.313457 9.073729 9.258223 6.889924 6.130976 4.650654 5.607597 6.954507 7.749184 1.776077 0.000000 2.421253 2.736704 3.589210 4.967213 7.474841 5.410113 5.933467 3.693731 4.267439 3.810407 4.053973 4.786889 2.194900 5.015700 1.095546 3.482757 2.745953 6.277040 5.279061 6.162337 6.607911 7.332707 7.524018 5.295891 4.526153 2.888226 3.976774 5.959628 6.769358 1.757390 1.764777 0.000000 3.979255 2.635737 5.195073 4.543179 6.838947 5.706954 5.417892 4.815049 6.231724 6.775150 5.066733 4.710237 2.173199 8.214924 3.470773 1.096113 2.761888 5.940265 8.673700 9.228356 10.057662 10.539617 10.912209 6.978611 6.433533 6.315588 6.888790 6.274081 5.812322 3.789065 3.765074 4.336041 0.000000 3.975875 2.635721 4.346454 5.376098 6.858075 5.348278 5.798606 4.812300 6.205045 6.430124 4.610574 5.172408 2.173086 7.914244 2.761952 1.096050 3.470513 5.956316 8.522577 8.820306 9.913983 10.170959 10.662503 6.942366 6.653097 5.956664 6.291991 5.693562 6.413371 2.606159 3.066609 3.792064 1.755049 0.000000 4.466315 3.345852 5.595656 5.749635 8.206017 6.712441 6.776264 5.611342 6.869640 7.051778 5.810017 5.892137 2.183910 8.444890 2.792972 1.094792 2.792548 7.218014 8.785092 9.533506 10.154200 10.808100 11.086962 7.758666 7.073402 6.367447 7.130645 7.203120 7.306232 3.206769 2.569203 3.788252 1.777569 1.777557 0.000000 2.427315 2.735012 4.948807 3.577317 7.447365 5.910737 5.389899 3.696770 4.321052 4.587772 4.770039 4.042150 2.194372 5.666292 2.746359 3.482362 1.095601 6.252907 5.620612 6.966329 6.912002 8.044367 8.020713 5.361909 4.043183 3.828565 5.205113 6.742659 5.937030 3.734412 3.157433 2.519476 3.791312 4.335453 3.788502 0.000000 3.726513 3.351534 5.884151 4.762118 8.440283 6.947239 6.499544 5.048062 5.929180 6.147284 5.861311 5.272719 2.177493 7.308273 2.834860 2.739207 1.095604 7.304986 7.288736 8.586684 8.575125 9.702341 9.697037 6.946139 5.756117 5.332663 6.604305 7.689670 6.977330 3.855543 2.717076 3.154749 3.068416 3.765724 2.569966 1.765273 0.000000 3.051920 2.612617 5.425193 3.176981 7.069812 5.913666 5.022776 4.065938 5.080745 5.721957 5.048731 3.856803 2.173692 6.930225 3.471149 2.802368 1.096087 5.991239 7.046394 8.132345 8.351561 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6.581631 2.063653 7.497743 6.621942 8.669761 7.923843 8.861568 4.225510 5.319989 5.655888 4.626807 0.000000 4.360491 4.093171 5.139715 2.510023 2.526842 3.280729 1.025559 3.455349 4.399374 5.876252 3.889507 2.077667 5.239959 6.875091 6.534989 5.457848 5.301480 2.064976 7.368354 7.638131 8.487093 8.723569 9.111023 4.347123 4.418438 6.197773 6.151334 4.105729 0.000000 3.268152 2.709347 4.298059 5.862491 7.015419 5.340512 6.011771 4.467731 5.478025 5.289006 4.483653 5.351280 2.188123 6.704478 1.103596 2.767997 3.519926 6.069350 7.321083 7.670147 8.697309 8.995183 9.456215 6.367829 5.913655 4.598607 5.119147 5.706706 6.772624 0.000000 3.914847 3.445271 5.782690 6.101764 8.134201 6.659083 6.790236 5.323757 6.201127 6.044185 5.775754 5.951298 2.182229 7.319474 1.105065 2.856153 2.827175 7.159161 7.613812 8.472326 8.948619 9.692529 9.909224 7.220987 6.337791 5.148329 6.158881 7.184508 7.400367 1.795243 0.000000 2.553560 2.774900 4.454642 5.133347 7.426978 5.647343 5.918631 3.976480 4.604982 4.282226 4.525766 4.901400 2.188673 5.540508 1.102702 3.514147 2.816613 6.307945 5.902221 6.683954 7.251616 7.903654 8.155145 5.643822 4.811773 3.367807 4.432436 6.237556 6.663642 1.788371 1.790708 0.000000 4.041769 2.578330 5.726329 4.631524 5.488350 5.113907 4.534193 4.712928 6.149023 6.879881 5.046423 4.397492 2.198243 8.298353 3.518399 1.103618 2.785839 4.903590 8.731781 9.389098 10.115062 10.690113 11.020941 6.853705 6.250613 6.459180 7.014645 5.685160 4.764364 3.780730 3.865122 4.359338 0.000000 4.026284 2.565862 5.057146 5.590661 5.834751 4.966321 5.223733 4.832424 6.268836 6.671864 4.751287 5.056901 2.197730 8.171979 2.790072 1.103496 3.518380 5.210811 8.797702 9.144788 10.209964 10.512539 10.996979 6.989767 6.627001 6.213779 6.559024 5.306006 5.727276 2.543965 3.199882 3.782176 1.795966 0.000000 4.604624 3.325434 6.396550 5.853320 7.100434 6.356129 6.086922 5.662680 6.961761 7.354828 6.003657 5.695548 2.171197 8.763231 2.817300 1.104525 2.825099 6.423463 9.128365 9.906758 10.515257 11.200458 11.479321 7.822212 7.062584 6.706372 7.464436 6.858747 6.429349 3.126746 2.669707 3.840345 1.791533 1.792151 0.000000 2.581228 2.787170 5.502292 3.468626 7.026756 5.829563 5.017352 3.753926 4.354881 4.729170 4.962107 3.859115 2.188885 5.799654 2.811436 3.515556 1.102311 5.932641 5.750611 7.152227 7.048364 8.235412 8.194796 5.386962 4.003538 3.976139 5.344887 6.700215 5.444167 3.818316 3.172552 2.613461 3.783601 4.359357 3.843429 0.000000 3.933339 3.448926 6.628246 4.763122 7.750227 6.805023 5.998799 5.153466 6.015457 6.376644 6.120770 5.108531 2.181627 7.525968 2.834698 2.848260 1.105153 6.813158 7.504603 8.855429 8.792474 9.973935 9.950351 7.017380 5.742603 5.577729 6.855151 7.582601 6.296974 3.842242 2.648464 3.193417 3.178578 3.862129 2.668179 1.792650 0.000000 3.280108 2.711318 5.963362 3.206697 6.262525 5.628416 4.407384 4.103505 5.095228 5.863981 5.168125 3.628536 2.188602 7.034767 3.520168 2.778750 1.103578 5.371640 7.093866 8.317596 8.391171 9.451616 9.488216 5.953027 4.775573 5.326243 6.383975 6.495310 4.579551 4.356069 3.841526 3.817263 2.549761 3.784817 3.152326 1.784566 1.795690 0.000000 4.397518 5.916294 5.804718 4.903856 8.486746 6.820462 6.484001 4.491357 3.238991 2.758633 5.642602 5.178760 6.344831 2.179722 6.296998 7.845782 5.932928 7.275306 1.097717 3.434402 2.176130 3.918164 3.442136 3.841992 2.708888 2.613746 3.792792 7.621023 7.089048 6.876945 6.948258 5.328279 8.114083 8.299948 8.443752 4.886856 6.622726 6.286007 0.000000 5.435090 6.765620 4.274743 6.592403 7.683838 5.716335 6.711726 4.812388 3.639302 2.758752 4.738813 6.007007 7.792180 2.176743 7.578234 9.011616 8.203733 6.683648 3.433343 1.097233 3.918266 2.178831 3.443217 3.325446 4.326620 3.668113 2.435372 6.003200 7.578546 7.522690 8.535152 6.774495 9.328281 8.941499 9.881860 7.487507 9.120677 8.548025 4.341620 0.000000 6.846304 8.379919 7.820716 6.987245 10.411076 8.837124 8.509419 6.728033 5.273424 4.733533 7.742932 7.317612 8.846670 3.453594 8.747685 10.346085 8.370855 9.271087 2.177198 3.917080 1.096034 3.438462 2.179981 5.479353 4.775925 4.862351 5.584832 9.571025 9.035203 9.293690 9.353393 7.737333 10.584376 10.791445 10.935590 7.302724 9.004288 8.666890 2.502683 5.014269 0.000000 7.557886 9.002935 6.764711 8.263722 9.769471 8.017468 8.686785 6.949111 5.530707 4.735629 7.113191 7.928350 9.939698 3.453022 9.714272 11.259505 10.112104 8.816466 3.916509 2.178239 3.438778 1.096039 2.179410 5.132022 5.850179 5.504068 4.769528 8.341678 9.426881 9.784282 10.589360 8.799409 11.545245 11.295648 12.084467 9.251259 10.977076 10.428555 5.014171 2.506009 4.346456 0.000000 8.119644 9.666912 8.207119 8.431035 10.967292 9.335134 9.448782 7.711782 6.161748 5.469744 8.336147 8.468515 10.380490 3.947193 10.203014 11.828201 10.188442 9.925952 3.443639 3.444638 2.182497 2.181875 1.095832 5.992175 6.029365 5.957539 5.956953 9.875931 10.054962 10.527343 10.938555 9.196893 12.083431 12.085983 12.539074 9.184899 10.936923 10.485203 4.347500 4.349367 2.513917 2.513723 0.000000 0.3569869 0.1500425 0.1267195 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= 258 258 258 259 260 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 81546 LenC2= 13621 LenP2D= 42372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.12D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 258 258 259 259 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1105.29284005247 -1104.92593932264 0.366900729834 -1105.69794402038 -0.772004697740 -1105.86559162119 -0.167647600811 -1105.88253939537 -0.016947774182 -1105.88899267976 -0.006453284390 -1105.88948308119 -0.000490401432 -1105.88953156810 -0.000048486909 -1105.88953668902 -0.000005120920 -1105.88958313462 -0.000046445600 -1105.88958198635 0.000001148266 -1105.88958371406 -0.000001727702 -1105.88958373040 -0.000000016345 -1105.88958376962 -0.000000039215 -1105.88958377352 -0.000000003908 -1105.88958377360 -0.000000000076 -1105.88958377364 -0.000000000039 -1105.88958377 17 1.102339173027e+03 -6.634325648553e+03 2.400852794253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78940920e-01 -1.69964675e-01 9.74424825e-03 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047343286 -0.024211312 -0.013680820 -0.036477799 0.043353559 0.009155967 0.003483036 -0.010741262 0.030540706 -0.006329517 -0.009708081 -0.029993951 -0.006020602 0.034872109 0.002773424 0.003217481 0.002415949 0.008259531 -0.000616222 0.002829764 -0.008348789 -0.007927149 0.003145591 0.001153857 0.005866974 -0.009357408 -0.003848625 0.011200693 -0.006480130 0.009010749 -0.006623457 0.010449890 -0.012223719 0.000537187 0.007475572 0.014488388 0.000067522 -0.043441165 -0.002504040 -0.028935050 -0.001188396 0.004531773 0.003681985 -0.008440220 0.010001560 -0.004077909 0.016038006 0.001902583 -0.001027450 -0.007387735 -0.011152705 0.001216528 -0.012161570 -0.001209869 0.006448679 -0.009941225 -0.010284732 0.009085575 0.011068554 0.005148287 0.004681585 -0.009050180 -0.008357443 0.007351162 0.009575593 0.005295396 0.013593559 0.000114205 -0.002491968 -0.000621833 0.005397001 0.001424619 -0.001800041 -0.001845080 -0.005063678 -0.005573169 -0.002021409 -0.002203755 -0.005184669 0.003042752 0.004282069 -0.001268427 0.005832390 0.005844481 -0.002949141 0.006384468 -0.004504525 -0.001806080 0.003260828 0.004559717 -0.003683584 -0.005468752 0.000133088 0.003425596 0.000841874 -0.003313260 -0.003225001 0.001676018 -0.005737735 -0.000221815 0.001053903 0.006747001 0.001971746 -0.005241076 -0.000771726 0.004426321 0.000760793 0.001435131 -0.003499062 -0.005427335 0.000985341 -0.003733023 0.003524805 -0.003032521 -0.005539390 -0.004250356 -0.001492625 -0.004514851 0.003554260 0.004657686 0.003090007 -0.004696152 -0.003966257 0.004377085 0.004485402 0.002913026 0.006589235 -0.000094442 -0.001061633 0.047343286 0.011235830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1105.91856686462 -1105.91858793672 -0.000021072104 -1105.91858797862 -0.000000041901 -1105.91858797788 0.000000000744 -1105.91858801540 -0.000000037524 -1105.91858801692 -0.000000001524 -1105.91858801703 -0.000000000101 -1105.91858801705 -0.000000000025 -1105.91858802 8 1.100707062465e+03 -6.533198071247e+03 2.351451687156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 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 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0.50814 0.24976 0.50853 0.28904 0.50886 0.26210 0.51596 0.24944 0.51600 0.24559 0.51622 0.25910 0.51617 0.25929 0.51592 0.25612 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.193522 -0.219151 -0.202993 -0.205684 -0.220956 -0.373756 -0.365358 0.183147 -0.513006 -0.584359 0.182190 0.173959 0.326914 0.501956 -0.683205 -0.708016 -0.679455 0.169756 -0.392553 -0.431157 -0.234543 -0.224114 -0.242387 0.239860 0.283939 0.233166 0.267451 0.367018 0.367242 0.228739 0.202914 0.240403 0.231662 0.234943 0.215214 0.242102 0.202429 0.229036 0.234598 0.238404 0.224673 0.224540 0.227961 0.00000 -1.93354944e-01 -4.79724873e-01 -1.26313125e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4915 -1.2193 -0.3211 1.3533 -124.8630 -134.9798 -141.5789 13.3401 -2.3534 2.6908 8.9442 -1.1725 -7.7717 13.3401 -2.3534 2.6908 44.8553 -33.5011 -5.8077 16.2083 -35.1237 -13.6062 -1.6716 27.7444 -1.0635 23.7192 -7417.1667 -2967.2206 -1201.7420 332.0218 -6.9157 342.8582 12.6587 43.3966 -27.2739 -1893.3911 -1453.8575 -570.6603 80.5347 -6.7896 -47.8583 0 -1105.918588 8.855E-9 6.982E-6 6.6498275,-0.8717544,-5.7780731,9.918016,-1.7497041,2.0005095 C01 [X(C16H20N2O5)] -0.1933549 -0.4797249 -0.1263131 @ -0.000001449 -0.000023093 0.000004404 0.000001805 0.000010236 0.000003770 -0.000007393 0.000007704 -0.000014331 -0.000000833 -0.000005243 -0.000007585 0.000005136 -0.000007738 -0.000006870 -0.000009038 0.000013904 -0.000008597 -0.000000970 -0.000012724 -0.000010598 -0.000012717 0.000035258 -0.000016472 0.000008471 -0.000005004 0.000003223 -0.000006382 0.000005185 -0.000005710 0.000018826 -0.000021453 0.000008947 0.000006385 0.000000029 0.000018973 -0.000005918 -0.000008131 -0.000005861 0.000008515 -0.000000235 -0.000001645 -0.000002694 0.000006085 -0.000000250 0.000005498 -0.000005250 0.000000404 -0.000002676 0.000005249 0.000017136 -0.000001012 0.000012110 0.000007263 -0.000006617 0.000001320 0.000001931 -0.000008787 0.000000240 -0.000000244 0.000001315 -0.000004768 -0.000000599 0.000004923 0.000000678 -0.000003360 -0.000001302 -0.000000738 0.000000748 0.000000487 -0.000000822 -0.000001891 -0.000001076 -0.000002336 -0.000000162 0.000000232 0.000000167 0.000000970 -0.000000562 0.000001308 0.000001323 0.000001181 0.000000899 -0.000003562 0.000000392 -0.000001412 -0.000001665 0.000000451 0.000002388 0.000003493 0.000001300 0.000000051 0.000006480 0.000000399 0.000000132 0.000004611 -0.000001079 0.000001533 0.000002265 -0.000000975 0.000004066 0.000001651 0.000001484 0.000002028 0.000003782 -0.000000081 -0.000002831 -0.000000011 0.000000455 -0.000002525 0.000001160 0.000000362 -0.000002699 -0.000000690 0.000002671 -0.000003126 0.000002868 0.000001450 0.000001697 -0.000002612 -0.000000055 -0.000001235 0.000000872 -0.000000028 -0.000000132 -0.000002180 -0.000000091 -0.000000773 -0.000001377 300.1815999999998 AuxInfo=1/0/N:15,16,17,23,21,22,19,20,10,9,14,11,12,18,13,8,6,7,3,4,5,2,1/E:(1,2,3)(5,6)(7,8)(12,13)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:43OOO1O1O1NNCCCC3C3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s8;s9;s3s6s8;s4s7s8;s2;s10;s13;s13;s13;s5s6s7;s14;s14;s19;s20;s21s22;s9;s9;s10;s10;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000040891 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H20N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1815999999998 0 1 AuxInfo=1/0/N:15,16,17,23,21,22,19,20,10,9,14,11,12,18,13,8,6,7,3,4,5,2,1/E:(1,2,3)(5,6)(7,8)(12,13)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:43OOO1O1O1NNCCCC3C3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s8;s9;s3s6s8;s4s7s8;s2;s10;s13;s13;s13;s5s6s7;s14;s14;s19;s20;s21s22;s9;s9;s10;s10;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31810.inp" -scrdir="/scratch/" chk=000040891-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 000040891 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000100 0.000022 0.100634 0.026349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.763754e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1975.1207386872 270 632 270 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1815999999998 AuxInfo=1/0/N:15,16,17,23,21,22,19,20,10,9,14,11,12,18,13,8,6,7,3,4,5,2,1/E:(1,2,3)(5,6)(7,8)(12,13)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:43OOO1O1O1NNCCCC3C3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s8;s9;s3s6s8;s4s7s8;s2;s10;s13;s13;s13;s5s6s7;s14;s14;s19;s20;s21s22;s9;s9;s10;s10;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.562315 0.000000 2.952133 3.411979 0.000000 2.927261 3.326966 4.896131 0.000000 5.274126 4.781065 4.640508 4.644647 0.000000 3.546201 3.429048 2.306737 4.107163 2.336455 0.000000 3.540418 3.384325 4.116461 2.310027 2.336107 2.364879 0.000000 1.459448 2.359837 2.471387 2.463186 4.247163 2.522804 2.529386 0.000000 2.403044 3.752404 3.084399 2.989372 5.327834 3.610380 3.587066 1.562465 0.000000 2.849113 4.337567 3.118988 4.366602 6.545818 4.511967 4.999944 2.628662 1.553783 0.000000 2.450893 2.804506 1.254554 3.793954 3.659663 1.406341 2.864898 1.552892 2.568619 3.218374 0.000000 2.443151 2.749537 3.801167 1.254177 3.653746 2.854841 1.403025 1.557053 2.522118 3.932316 2.624156 0.000000 2.467518 1.500811 4.664229 4.173788 6.123314 4.912484 4.688688 3.666663 4.845308 5.204589 4.243776 3.961165 0.000000 4.269335 5.798238 4.446476 5.261808 7.654684 5.748566 6.087438 3.950148 2.523181 1.522778 4.568221 5.024604 6.598441 0.000000 2.904391 2.484229 4.692590 5.305465 7.176898 5.594148 5.848792 4.280848 5.210115 5.103699 4.675034 5.016557 1.540753 6.457913 0.000000 3.753175 2.336184 5.414687 5.019265 6.040905 5.255196 5.051137 4.679743 6.057754 6.547066 4.951162 4.718815 1.545961 7.993150 2.557306 0.000000 2.921529 2.490180 5.671362 3.745827 6.758870 5.764234 4.942622 4.069818 4.986881 5.471554 5.081616 4.015563 1.540509 6.672440 2.564912 2.558379 0.000000 4.058750 3.742085 3.636890 3.636731 1.255407 1.405222 1.405546 2.991760 4.117638 5.335390 2.528976 2.521978 5.161949 6.490118 6.161514 5.333303 5.773159 0.000000 4.824812 6.382869 5.656819 5.418272 8.528065 6.784322 6.705181 4.687926 3.248019 2.557446 5.620564 5.507587 6.981804 1.419762 6.879777 8.455360 6.749110 7.345549 0.000000 5.386893 6.841267 4.831953 6.346072 8.090291 6.185934 6.830941 4.864623 3.479092 2.558608 5.131470 5.962332 7.762077 1.418384 7.571405 9.085481 7.974475 7.023785 2.438497 0.000000 6.230592 7.786001 6.893181 6.584266 9.658591 7.992045 7.881823 6.012569 4.509400 3.859482 6.890159 6.740516 8.377915 2.463782 8.253868 9.856977 8.076020 8.521956 1.412380 2.821065 0.000000 6.677445 8.168059 6.233761 7.369013 9.274288 7.490605 7.990124 6.152641 4.679766 3.861254 6.497538 7.118562 9.041144 2.463579 8.841237 10.405031 9.128238 8.246475 2.820490 1.413965 2.444017 0.000000 7.039808 8.585523 7.142766 7.476388 10.000507 8.305989 8.464014 6.645387 5.105202 4.373922 7.270579 7.461730 9.316808 2.851364 9.146646 10.755316 9.177162 8.928848 2.449821 2.450536 1.414820 1.413892 0.000000 3.359072 4.533733 3.277089 3.430921 5.041197 3.486235 3.575312 2.180531 1.107820 2.189665 2.737165 2.848705 5.766757 2.745735 6.196586 6.856909 5.959324 3.942254 3.597336 3.296908 4.644666 4.416149 4.989647 0.000000 2.716445 4.063021 4.125827 2.519277 5.826807 4.408377 3.794351 2.155981 1.105201 2.190502 3.488274 2.555152 4.962064 2.766907 5.447611 6.235495 4.755985 4.639425 2.980130 3.909157 4.197846 4.903338 5.025332 1.782228 0.000000 2.487006 3.990966 3.492199 4.432634 7.025236 4.984914 5.344196 2.855078 2.173577 1.104773 3.617906 4.145611 4.571386 2.173413 4.295779 6.011950 4.775145 5.781011 2.769130 3.375424 4.141617 4.571290 4.881460 3.090591 2.514681 0.000000 3.148598 4.437636 2.395096 5.012062 6.386280 4.179944 5.191850 2.863059 2.187360 1.102509 2.880267 4.332961 5.398689 2.174177 5.167958 6.618091 5.948864 5.234255 3.450344 2.676241 4.625545 4.080652 4.880846 2.551921 3.099028 1.773769 0.000000 4.366797 4.152043 2.497596 5.130815 2.525906 1.025738 3.280208 3.447666 4.436077 5.148587 2.077045 3.879515 5.578672 6.353559 6.130145 5.774795 6.581631 2.063653 7.497743 6.621942 8.669761 7.923844 8.861569 4.225511 5.319989 5.655889 4.626808 0.000000 4.360491 4.093172 5.139715 2.510023 2.526843 3.280730 1.025559 3.455349 4.399375 5.876252 3.889507 2.077667 5.239960 6.875091 6.534989 5.457848 5.301480 2.064976 7.368354 7.638131 8.487092 8.723568 9.111024 4.347123 4.418439 6.197773 6.151335 4.105729 0.000000 3.268152 2.709347 4.298059 5.862491 7.015419 5.340512 6.011770 4.467731 5.478024 5.289006 4.483653 5.351280 2.188122 6.704478 1.103595 2.767996 3.519925 6.069349 7.321082 7.670147 8.697309 8.995183 9.456216 6.367829 5.913655 4.598607 5.119148 5.706706 6.772624 0.000000 3.914847 3.445272 5.782690 6.101764 8.134202 6.659084 6.790236 5.323758 6.201126 6.044184 5.775754 5.951299 2.182229 7.319473 1.105066 2.856154 2.827175 7.159161 7.613812 8.472325 8.948618 9.692529 9.909224 7.220987 6.337791 5.148328 6.158882 7.184509 7.400367 1.795243 0.000000 2.553559 2.774900 4.454641 5.133347 7.426978 5.647343 5.918631 3.976481 4.604981 4.282226 4.525766 4.901400 2.188673 5.540508 1.102702 3.514147 2.816613 6.307944 5.902221 6.683954 7.251616 7.903654 8.155145 5.643822 4.811773 3.367807 4.432436 6.237556 6.663642 1.788371 1.790708 0.000000 4.041768 2.578330 5.726329 4.631524 5.488349 5.113906 4.534192 4.712929 6.149022 6.879881 5.046422 4.397492 2.198242 8.298352 3.518399 1.103618 2.785838 4.903590 8.731780 9.389097 10.115062 10.690113 11.020940 6.853705 6.250613 6.459179 7.014644 5.685160 4.764364 3.780729 3.865122 4.359338 0.000000 4.026284 2.565861 5.057145 5.590661 5.834751 4.966321 5.223733 4.832425 6.268835 6.671863 4.751286 5.056902 2.197730 8.171979 2.790072 1.103496 3.518380 5.210810 8.797701 9.144787 10.209963 10.512539 10.996979 6.989767 6.627001 6.213778 6.559024 5.306005 5.727276 2.543964 3.199883 3.782176 1.795966 0.000000 4.604624 3.325434 6.396550 5.853320 7.100435 6.356130 6.086922 5.662681 6.961760 7.354827 6.003657 5.695549 2.171197 8.763230 2.817299 1.104526 2.825098 6.423462 9.128364 9.906758 10.515257 11.200458 11.479321 7.822213 7.062584 6.706372 7.464436 6.858747 6.429350 3.126745 2.669707 3.840345 1.791534 1.792151 0.000000 2.581228 2.787170 5.502291 3.468625 7.026756 5.829563 5.017352 3.753926 4.354880 4.729169 4.962107 3.859115 2.188886 5.799654 2.811437 3.515557 1.102312 5.932640 5.750610 7.152226 7.048363 8.235411 8.194795 5.386962 4.003537 3.976138 5.344887 6.700215 5.444167 3.818315 3.172552 2.613461 3.783601 4.359357 3.843430 0.000000 3.933339 3.448926 6.628246 4.763122 7.750227 6.805023 5.998800 5.153467 6.015456 6.376643 6.120770 5.108532 2.181627 7.525968 2.834698 2.848260 1.105154 6.813158 7.504603 8.855429 8.792474 9.973934 9.950351 7.017380 5.742603 5.577729 6.855151 7.582602 6.296975 3.842241 2.648464 3.193416 3.178578 3.862130 2.668179 1.792650 0.000000 3.280108 2.711319 5.963362 3.206697 6.262525 5.628416 4.407384 4.103506 5.095227 5.863981 5.168125 3.628536 2.188603 7.034767 3.520169 2.778750 1.103578 5.371640 7.093866 8.317596 8.391171 9.451616 9.488217 5.953028 4.775573 5.326243 6.383975 6.495311 4.579551 4.356069 3.841526 3.817263 2.549761 3.784818 3.152327 1.784567 1.795691 0.000000 4.397518 5.916294 5.804718 4.903856 8.486747 6.820462 6.484001 4.491357 3.238991 2.758633 5.642603 5.178760 6.344831 2.179722 6.296999 7.845782 5.932929 7.275306 1.097717 3.434403 2.176129 3.918164 3.442136 3.841993 2.708888 2.613747 3.792792 7.621024 7.089048 6.876945 6.948257 5.328280 8.114082 8.299948 8.443751 4.886855 6.622726 6.286007 0.000000 5.435090 6.765620 4.274742 6.592403 7.683839 5.716334 6.711726 4.812387 3.639302 2.758752 4.738813 6.007006 7.792180 2.176744 7.578234 9.011616 8.203733 6.683648 3.433343 1.097233 3.918267 2.178832 3.443218 3.325445 4.326620 3.668113 2.435372 6.003200 7.578546 7.522690 8.535152 6.774495 9.328281 8.941499 9.881860 7.487507 9.120677 8.548026 4.341621 0.000000 6.846304 8.379920 7.820716 6.987244 10.411077 8.837124 8.509419 6.728032 5.273425 4.733533 7.742933 7.317612 8.846671 3.453594 8.747686 10.346085 8.370856 9.271087 2.177198 3.917080 1.096034 3.438462 2.179981 5.479353 4.775925 4.862351 5.584831 9.571026 9.035203 9.293690 9.353393 7.737333 10.584376 10.791445 10.935591 7.302724 9.004288 8.666891 2.502683 5.014270 0.000000 7.557887 9.002935 6.764711 8.263722 9.769472 8.017468 8.686785 6.949111 5.530708 4.735629 7.113192 7.928350 9.939699 3.453022 9.714272 11.259505 10.112104 8.816467 3.916509 2.178240 3.438778 1.096039 2.179410 5.132022 5.850179 5.504069 4.769528 8.341679 9.426881 9.784282 10.589360 8.799409 11.545245 11.295648 12.084467 9.251259 10.977076 10.428555 5.014172 2.506009 4.346456 0.000000 8.119645 9.666913 8.207119 8.431035 10.967293 9.335134 9.448783 7.711782 6.161749 5.469745 8.336148 8.468516 10.380491 3.947193 10.203014 11.828201 10.188443 9.925952 3.443640 3.444639 2.182498 2.181876 1.095832 5.992175 6.029365 5.957540 5.956953 9.875932 10.054963 10.527343 10.938555 9.196893 12.083431 12.085983 12.539074 9.184899 10.936923 10.485203 4.347500 4.349368 2.513917 2.513723 0.000000 C16H20N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1815999999998 AuxInfo=1/0/N:15,16,17,23,21,22,19,20,10,9,14,11,12,18,13,8,6,7,3,4,5,2,1/E:(1,2,3)(5,6)(7,8)(12,13)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:43OOO1O1O1NNCCCC3C3CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s8;s9;s3s6s8;s4s7s8;s2;s10;s13;s13;s13;s5s6s7;s14;s14;s19;s20;s21s22;s9;s9;s10;s10;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3569869 0.1500425 0.1267195 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= 81546 LenC2= 13621 LenP2D= 42372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.12D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 257 258 258 259 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1105.33126544635 -1104.82113585425 0.510129592102 -1105.70013130663 -0.878995452385 -1105.88961819362 -0.189486886988 -1105.90258488202 -0.012966688398 -1105.91688535700 -0.014300474979 -1105.91845858786 -0.001573230864 -1105.91858511042 -0.000126522555 -1105.91859383130 -0.000008720881 -1105.91859617591 -0.000002344615 -1105.91859309670 0.000003079209 -1105.91859699645 -0.000003899749 -1105.91859696026 0.000000036193 -1105.91859701321 -0.000000052952 -1105.91859702308 -0.000000009868 -1105.91859702332 -0.000000000237 -1105.91859702332 -0.000000000001 -1105.91859702337 -0.000000000055 -1105.91859702 18 1.100707071151e+03 -6.533198106612e+03 2.351451699751e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213258. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 3.83D+02 8.18D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.68D+02 2.90D+00. 129 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 5.21D-01 1.12D-01. 129 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 3.81D-04 2.17D-03. 84 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.03D-07 3.13D-05. 11 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 8.45D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.61D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 614 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.058 7.384 194.774 -1.443 -18.500 172.594 413.211 36.991 355.573 -1.118 -58.568 344.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4589.900S Tue May 9 18:33:54 2017 -18.83276 -18.82006 -18.78114 -18.78073 -18.78018 -14.07868 -14.07786 -10.07743 -10.04681 -10.04641 -10.00843 -9.97332 -9.92707 -9.91516 -9.90619 -9.90612 -9.90519 -9.90388 -9.90376 -9.90162 -9.89959 -9.88872 -9.88662 -1.02411 -1.00970 -0.99318 -0.98583 -0.90437 -0.87296 -0.86888 -0.77837 -0.74275 -0.71341 -0.69907 -0.67296 -0.65813 -0.63667 -0.63262 -0.62700 -0.62013 -0.58894 -0.54584 -0.54099 -0.53608 -0.51883 -0.50907 -0.47375 -0.46678 -0.45863 -0.45329 -0.42994 -0.42089 -0.41375 -0.41001 -0.40962 -0.39936 -0.39679 -0.39473 -0.39200 -0.38917 -0.37422 -0.36974 -0.36394 -0.35616 -0.35392 -0.35039 -0.34750 -0.33529 -0.32736 -0.31934 -0.31826 -0.31491 -0.31205 -0.29756 -0.29538 -0.29281 -0.28816 -0.27418 -0.27113 -0.26827 -0.25379 -0.23189 -0.22532 -0.21844 -0.20884 -0.11078 -0.09066 -0.06384 -0.03795 -0.03595 -0.01719 0.03749 0.06096 0.06945 0.07398 0.08753 0.08933 0.09413 0.10121 0.10933 0.11396 0.11730 0.11866 0.12124 0.12336 0.13141 0.13611 0.13812 0.14338 0.14814 0.14902 0.15554 0.16231 0.16488 0.16657 0.17112 0.17275 0.18009 0.18377 0.19231 0.19943 0.20101 0.20575 0.21156 0.21769 0.22433 0.22527 0.23409 0.24571 0.25257 0.26304 0.26615 0.27249 0.27383 0.27756 0.28203 0.28542 0.29331 0.29783 0.30503 0.30878 0.31608 0.32503 0.32769 0.33857 0.34454 0.35093 0.35210 0.36497 0.36528 0.36858 0.37144 0.37525 0.38001 0.38433 0.39373 0.39938 0.40026 0.40771 0.41332 0.41771 0.43079 0.43444 0.44143 0.44431 0.45896 0.46883 0.48281 0.48717 0.49249 0.49400 0.50165 0.50498 0.52086 0.52596 0.54061 0.55420 0.57316 0.58049 0.60184 0.60898 0.61834 0.63044 0.64608 0.65984 0.68379 0.69356 0.70604 0.70885 0.73944 0.74684 0.75469 0.75652 0.77657 0.79018 0.79771 0.79975 0.81856 0.82919 0.84245 0.84753 0.85120 0.87187 0.88950 0.89818 0.90839 0.91886 0.92953 0.93439 0.94430 0.95532 0.97065 0.98433 1.00586 1.01940 1.02968 1.04380 1.05156 1.06913 1.07751 1.08580 1.10158 1.13268 1.13713 1.13744 1.15624 1.15838 1.16532 1.17425 1.20321 1.21207 1.23413 1.26111 1.27303 1.28682 1.30632 1.33018 1.35637 1.39245 1.41462 1.46657 1.50220 1.60648 1.63531 1.68234 1.75970 1.80191 22.28571 22.33995 22.41810 22.46480 22.47185 22.53612 22.55470 22.59183 22.61692 22.62464 22.62745 22.64073 22.65173 22.67853 22.69865 22.77738 31.42649 31.44508 41.47702 41.49388 41.50263 41.52886 41.55358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.193496 -0.219148 -0.203034 -0.205682 -0.220960 -0.373742 -0.365378 0.183005 -0.513004 -0.584247 0.182311 0.173981 0.327031 0.501989 -0.683281 -0.708068 -0.679487 0.169757 -0.392621 -0.431158 -0.234509 -0.224111 -0.242390 0.239847 0.283936 0.233141 0.267418 0.367007 0.367247 0.228751 0.202924 0.240418 0.231668 0.234947 0.215221 0.242096 0.202432 0.229036 0.234607 0.238391 0.224656 0.224539 0.227962 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 O O O O O N N C C C C C C C C C C C C C C C C -0.193496 -0.219148 -0.203034 -0.205682 -0.220960 -0.006735 0.001868 0.183005 0.010779 -0.083689 0.182311 0.173981 0.327031 0.501989 -0.011188 -0.026233 -0.005922 0.169757 -0.158015 -0.192767 -0.009853 0.000428 -0.014427 0.00000 1.80288438e-01 -4.87707697e-01 1.14142228e-01 2.56057882e+02 7.38442723e+00 1.94774168e+02 -1.44284438e+00 -1.84995309e+01 1.72593735e+02 -7.9284 -1.6842 -0.0007 -0.0003 -0.0001 2.1910 12.2780 14.5910 24.6080 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0536 14.3247 24.4889 25.4166 33.3105 49.7836 68.3434 105.7555 120.2874 131.4956 140.1115 154.2481 156.7134 173.7295 194.0270 217.6315 225.1861 234.8333 291.0076 309.8133 323.2573 330.8939 343.8827 351.5099 362.5316 374.2415 402.9938 423.0626 441.9460 461.0700 474.8671 500.1717 510.6649 564.8740 604.8340 617.3173 639.3198 649.5429 679.1581 703.5452 713.2204 730.0306 754.0708 758.4566 765.2052 778.3944 793.5439 800.1264 817.9474 840.7011 854.0494 912.2531 917.0847 919.4427 921.2536 951.8774 976.1724 979.5238 990.1457 993.9518 995.2660 1023.0023 1024.9652 1026.5370 1029.9179 1037.3613 1080.3406 1098.0215 1171.8571 1181.9558 1186.9039 1191.0934 1217.1127 1226.9668 1253.4351 1261.1689 1280.6571 1300.7969 1309.0941 1326.5457 1353.6842 1364.4498 1371.8952 1377.2099 1380.2123 1382.1096 1382.8756 1398.6633 1440.2513 1443.0582 1453.5984 1462.0382 1465.4261 1469.6529 1470.5578 1482.1757 1487.2759 1495.8069 1592.6614 1613.7625 1623.1805 1656.7136 1677.5349 2991.8102 2992.2232 2992.9474 2997.9965 3021.1175 3057.7429 3089.3224 3090.8790 3091.6938 3098.8723 3099.7304 3105.6234 3110.0358 3113.0249 3116.6715 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