Gaussian 09 GINC-KIMIK2019 CBGUSER 000126860 EM64L-G09RevD.01 7-Jul-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 248.15339999999986 0 1 AuxInfo=1/0/N:9,8,14,11,12,10,17,13,16,15,18,19,6,7,4,5,1,2,3/E:(13,14)/CRV:10.3,11.3,12.3,16.2,17.1,19.1/rA:43O1OO1NN2NNCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;;s4s12;s12;s1s4s10;s5s11;s14;s2s3s17;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s16;s17;s17;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7311.inp" -scrdir="/scratch/" chk=000126860.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 000126860 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 14 14 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 16 16 17 17 17 15 18 39 18 13 15 34 16 19 19 40 41 19 42 43 9 10 20 21 11 22 23 15 24 25 16 26 27 13 14 28 29 30 31 17 32 33 35 36 18 37 38 1.2292 1.3563 0.9811 1.2241 1.4448 1.3845 1.0153 1.4637 1.2966 1.3772 1.0137 1.0144 1.375 1.0143 1.0141 1.5319 1.5278 1.0971 1.0958 1.532 1.0956 1.0968 1.5159 1.0961 1.0962 1.5247 1.0965 1.0972 1.5263 1.5335 1.0971 1.0964 1.0955 1.0953 1.5263 1.0973 1.0971 1.0967 1.0969 1.5081 1.0958 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 13 13 15 16 19 19 40 19 19 42 9 9 9 10 10 20 8 8 8 11 11 22 8 8 8 15 15 24 9 9 9 16 16 26 13 13 13 14 14 28 4 4 4 12 12 30 12 12 12 17 17 32 1 1 4 5 5 5 11 11 35 14 14 14 18 18 37 2 2 3 5 5 6 2 4 4 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 39 15 34 34 19 40 41 41 42 43 43 10 20 21 20 21 21 11 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 14 28 29 28 29 29 12 30 31 30 31 31 17 32 33 32 33 33 4 10 10 11 35 36 35 36 36 18 37 38 37 38 38 3 17 17 6 7 7 111.912 123.0726 117.367 119.528 116.757 122.2593 120.9974 116.7433 121.0699 121.5462 117.3838 112.4517 109.0661 109.5099 108.2687 110.9293 106.4098 111.1673 109.5598 109.5838 109.6737 109.5534 107.2179 112.5855 110.2955 109.7776 108.6031 108.1158 107.2972 112.483 109.7004 109.1449 108.9826 109.2499 107.1347 112.7222 109.3523 108.9589 109.03 109.5277 107.0919 112.8485 108.9934 107.1168 109.6242 110.2556 107.8526 112.3907 109.5283 109.7344 109.5622 108.9063 106.5461 125.5669 121.5511 112.8814 109.8722 110.3631 110.4986 108.4666 109.0456 108.5475 112.4508 109.7508 109.645 107.7887 108.2027 108.9211 123.3997 112.6402 123.9598 127.8595 120.3164 111.8241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 15 15 15 34 34 34 13 13 34 34 19 19 19 16 16 40 40 41 41 42 42 43 43 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 8 8 24 24 25 25 9 9 9 26 26 26 27 27 27 14 14 14 28 28 28 29 29 29 13 13 13 28 28 28 29 29 29 12 12 12 32 32 32 33 33 33 14 14 37 37 38 38 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 13 13 13 13 13 13 15 15 15 15 16 16 16 19 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 3 17 12 30 31 12 30 31 1 10 1 10 11 35 36 6 7 5 7 5 7 5 6 5 6 11 22 23 11 22 23 11 22 23 15 24 25 15 24 25 15 24 25 16 26 27 16 26 27 16 26 27 1 4 1 4 1 4 5 35 36 5 35 36 5 35 36 4 30 31 4 30 31 4 30 31 17 32 33 17 32 33 17 32 33 18 37 38 18 37 38 18 37 38 2 3 2 3 2 3 -0.0569 -179.8384 -89.9989 32.0377 148.4768 92.0832 -145.8802 -29.4411 -0.0074 179.7226 177.8675 -2.4025 179.9228 60.3575 -59.7082 0.0103 179.9905 -0.0591 179.9594 -179.958 0.0604 0.0705 -179.9463 179.9672 -0.0497 -178.9431 59.6773 -57.6984 -58.8313 179.789 62.4134 57.2449 -64.1347 178.4897 -62.5794 58.9012 176.9266 176.8486 -61.6708 56.3545 60.4401 -178.0792 -60.0539 179.4296 57.9554 -59.1457 -59.2574 179.2684 62.1673 58.1671 -63.3071 179.5918 119.7377 -60.0045 -2.7009 177.5569 -118.8176 61.4401 59.4723 -179.8111 -61.7726 -178.6451 -57.9286 60.1099 -61.8924 58.8241 176.8626 -58.5577 179.7613 61.1732 62.8918 -58.7891 -177.3773 179.6372 57.9563 -60.6319 -179.7718 -57.7425 58.8893 58.5959 -179.3748 -62.743 -58.289 63.7403 -179.6279 -177.1655 -57.1929 62.4109 60.8244 -179.2029 -59.5992 -55.3543 64.6184 -175.7779 -177.8664 2.3535 61.0306 -118.7495 -56.6146 123.6054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 258 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= 13203 NPrTT= 66174 LenC2= 11741 LenP2D= 36582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.47D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00306 0.00352 0.00401 0.00406 0.00461 0.00553 0.00605 0.00787 0.01020 0.01141 0.01411 0.01616 0.01958 0.02111 0.02306 0.02465 0.02520 0.02914 0.03266 0.03383 0.03525 0.03555 0.03829 0.04107 0.04285 0.04484 0.04726 0.04804 0.04818 0.04839 0.04890 0.04969 0.05390 0.05426 0.05496 0.06119 0.07152 0.07725 0.08236 0.08358 0.08417 0.08435 0.08511 0.09294 0.09378 0.09626 0.09891 0.11234 0.12176 0.12270 0.12352 0.12492 0.12932 0.13045 0.13513 0.14616 0.14994 0.15654 0.15753 0.15920 0.16057 0.16480 0.16700 0.21757 0.21990 0.22122 0.22274 0.22480 0.22816 0.23345 0.24468 0.24874 0.25029 0.25389 0.25762 0.27079 0.29197 0.29227 0.29271 0.29456 0.29769 0.29933 0.30390 0.30680 0.31970 0.32887 0.33680 0.33898 0.33982 0.34000 0.34008 0.34031 0.34052 0.34059 0.34077 0.34098 0.34131 0.34146 0.34175 0.34187 0.34222 0.34367 0.34588 0.35769 0.37623 0.40285 0.45096 0.45287 0.45382 0.45546 0.47917 0.48208 0.49138 0.49738 0.50976 0.51778 0.70227 0.74221 0.85419 0.92219 1.47500 7.17176 RFO step: Lambda=-6.12421725D-07. 1 2 3 0.00257580 0.00000282 0.00000000 0.00000219 0.00000151 0.00000151 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 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 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 2.40086 2.68680 1.88013 2.35849 2.78705 2.62293 1.92945 2.80578 2.49621 2.65525 1.91870 1.92172 2.63934 1.93733 1.92392 2.92037 2.94296 2.09585 2.09829 2.91657 2.09177 2.09748 2.89576 2.08490 2.09417 2.91687 2.09787 2.09349 2.92750 2.91791 2.09206 2.09564 2.08572 2.09076 2.91155 2.09315 2.09251 2.10805 2.11321 2.84822 2.10961 2.09337 1.90210 2.11871 2.07472 2.07152 2.04848 2.09021 2.10455 2.06746 2.06059 2.08575 2.06955 1.97996 1.90921 1.90746 1.88631 1.92542 1.85089 1.97262 1.92264 1.90258 1.90301 1.90715 1.85190 1.96063 1.91432 1.91570 1.86143 1.92627 1.88324 1.97472 1.90082 1.92468 1.90225 1.88706 1.87144 1.97506 1.88143 1.89870 1.92687 1.91707 1.86082 1.95367 1.87465 1.89402 1.91135 1.93430 1.89398 1.95170 1.92188 1.91827 1.92323 1.88968 1.85640 2.12526 2.14926 2.00815 1.93538 1.93062 1.95311 1.90262 1.87859 1.86093 1.97226 1.93414 1.94469 1.86055 1.89054 1.85596 2.10320 1.93588 2.24402 2.19283 2.11034 1.97973 0.03276 -3.09555 -1.38850 0.71012 2.75446 1.54640 -2.63816 -0.59382 -0.15778 2.95029 -3.09305 0.01502 3.04917 0.93606 -1.13619 0.18454 -2.92957 0.17039 -2.99691 -2.74928 0.36661 0.18385 -2.93340 -2.56672 0.59922 -3.01582 1.13384 -0.89149 -0.90847 -3.04199 1.21586 1.11090 -1.02262 -3.04796 -0.93927 1.12763 -3.08934 -3.05949 -0.99260 1.07361 1.20735 -3.00895 -0.94273 -3.10350 1.06144 -0.98763 -0.95904 -3.07727 1.15684 1.05792 -1.06031 -3.10939 1.91622 -1.19134 -0.18160 2.99403 -2.22283 0.95280 1.33325 -2.82038 -0.80837 -2.83251 -0.70296 1.30905 -0.80373 1.32582 -2.94535 -1.13310 3.07301 0.98404 1.00287 -1.07420 3.12001 3.01424 0.93716 -1.15181 2.91534 -1.22345 0.81608 0.80490 2.94929 -1.29436 -1.24227 0.90212 2.94165 2.98588 -1.21042 0.85249 0.84225 2.92914 -1.29113 -1.18142 0.90547 2.96838 -3.02319 0.13304 1.13123 -1.99573 -0.85977 2.29646 -0.00011 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00005 0.00010 0.00007 0.00002 -0.00001 -0.00004 -0.00006 0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00012 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00007 0.00000 -0.00003 0.00005 0.00001 -0.00005 -0.00014 -0.00003 0.00003 0.00000 -0.00004 0.00005 0.00001 0.00002 -0.00004 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00004 0.00004 0.00003 -0.00004 0.00000 0.00008 -0.00003 0.00000 -0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00003 -0.00004 0.00023 -0.00010 -0.00003 -0.00002 -0.00010 0.00002 0.00002 -0.00009 0.00005 0.00003 -0.00003 0.00001 -0.00004 0.00006 -0.00002 -0.00009 0.00008 0.00001 0.00000 -0.00001 -0.00004 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-0.00052 -0.00143 -0.00176 -0.00168 -0.00177 -0.00210 -0.00201 -0.00191 -0.00224 -0.00216 -0.00013 0.00020 0.00034 -0.00025 0.00008 0.00021 -0.00025 0.00008 0.00021 -0.00290 -0.00284 -0.00263 -0.00278 -0.00272 -0.00251 -0.00300 -0.00295 -0.00274 0.00134 0.00040 0.00005 0.00126 0.00032 -0.00003 0.00105 0.00011 -0.00024 0.00255 0.00284 0.00343 0.00372 0.00407 0.00436 2.40076 2.68668 1.88012 2.35854 2.78709 2.62300 1.92940 2.80586 2.49621 2.65551 1.91876 1.92177 2.63921 1.93724 1.92393 2.92038 2.94279 2.09584 2.09827 2.91651 2.09173 2.09750 2.89576 2.08494 2.09420 2.91674 2.09798 2.09345 2.92757 2.91799 2.09207 2.09560 2.08578 2.09073 2.91133 2.09310 2.09247 2.10808 2.11315 2.84810 2.10985 2.09327 1.90192 2.11880 2.07503 2.07149 2.04875 2.08990 2.10458 2.06722 2.06057 2.08637 2.07004 1.98004 1.90924 1.90742 1.88623 1.92532 1.85100 1.97240 1.92274 1.90274 1.90306 1.90704 1.85194 1.96042 1.91451 1.91575 1.86140 1.92627 1.88326 1.97492 1.90072 1.92486 1.90175 1.88722 1.87147 1.97541 1.88125 1.89837 1.92670 1.91716 1.86104 1.95385 1.87453 1.89420 1.91091 1.93446 1.89402 1.95164 1.92196 1.91812 1.92326 1.88958 1.85661 2.12532 2.14938 2.00794 1.93529 1.93048 1.95339 1.90248 1.87853 1.86109 1.97261 1.93362 1.94550 1.85992 1.89086 1.85555 2.10318 1.93602 2.24390 2.19296 2.11023 1.97973 0.03293 -3.09512 -1.38743 0.71068 2.75510 1.54950 -2.63559 -0.59117 -0.15684 2.95042 -3.09417 0.01309 3.04938 0.93661 -1.13594 0.18555 -2.93028 0.16751 -2.99818 -2.74940 0.36810 0.18457 -2.93420 -2.56912 0.59529 -3.01463 1.13506 -0.89047 -0.90730 -3.04080 1.21686 1.11219 -1.02131 -3.04683 -0.94061 1.12623 -3.09058 -3.06087 -0.99402 1.07235 1.20593 -3.01041 -0.94403 -3.10419 1.06133 -0.98783 -0.95971 -3.07738 1.15664 1.05726 -1.06041 -3.10957 1.91496 -1.19177 -0.18294 2.99351 -2.22418 0.95227 1.33182 -2.82215 -0.81005 -2.83428 -0.70506 1.30704 -0.80563 1.32358 -2.94751 -1.13323 3.07321 0.98437 1.00262 -1.07413 3.12022 3.01399 0.93724 -1.15160 2.91245 -1.22629 0.81345 0.80212 2.94657 -1.29687 -1.24527 0.89918 2.93891 2.98722 -1.21002 0.85255 0.84351 2.92946 -1.29116 -1.18037 0.90558 2.96814 -3.02063 0.13588 1.13466 -1.99201 -0.85569 2.30082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000042 0.008497 0.002576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.235687e-06 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 16 16 17 17 17 15 18 39 18 13 15 34 16 19 19 40 41 19 42 43 9 10 20 21 11 22 23 15 24 25 16 26 27 13 14 28 29 30 31 17 32 33 35 36 18 37 38 1.2705 1.4218 0.9949 1.2481 1.4748 1.388 1.021 1.4848 1.3209 1.4051 1.0153 1.0169 1.3967 1.0252 1.0181 1.5454 1.5573 1.1091 1.1104 1.5434 1.1069 1.1099 1.5324 1.1033 1.1082 1.5435 1.1101 1.1078 1.5492 1.5441 1.1071 1.109 1.1037 1.1064 1.5407 1.1076 1.1073 1.1155 1.1183 1.5072 1.1164 1.1078 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 18 13 13 15 16 19 19 40 19 19 42 9 9 9 10 10 20 8 8 8 11 11 22 8 8 8 15 15 24 9 9 9 16 16 26 13 13 13 14 14 28 4 4 4 12 12 30 12 12 12 17 17 32 1 1 4 5 5 5 11 11 35 14 14 14 18 18 37 2 2 3 5 5 6 2 4 4 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 39 15 34 34 19 40 41 41 42 43 43 10 20 21 20 21 21 11 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 14 28 29 28 29 29 12 30 31 30 31 31 17 32 33 32 33 33 4 10 10 11 35 36 35 36 36 18 37 38 37 38 38 3 17 17 6 7 7 108.9825 121.3931 118.8729 118.6896 117.3694 119.7601 120.5819 118.4566 118.0633 119.5045 118.5767 113.4434 109.3898 109.2896 108.0775 110.3183 106.0479 113.0229 110.1591 109.0097 109.0344 109.2717 106.1061 112.336 109.6827 109.7615 106.652 110.3673 107.9016 113.1431 108.9088 110.2762 108.9912 108.1204 107.2254 113.1624 107.7979 108.7872 110.4018 109.8397 106.617 111.9372 107.4094 108.5192 109.5122 110.8274 108.5171 111.8239 110.1157 109.9088 110.1929 108.2707 106.3639 121.7684 123.1436 115.0583 110.8892 110.6165 111.9049 109.012 107.6352 106.6232 113.0022 110.8182 111.4228 106.6015 108.3198 106.3389 120.5043 110.9175 128.573 125.6399 120.9136 113.43 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 39 39 15 15 15 34 34 34 13 13 34 34 19 19 19 16 16 40 40 41 41 42 42 43 43 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 8 8 24 24 25 25 9 9 9 26 26 26 27 27 27 14 14 14 28 28 28 29 29 29 13 13 13 28 28 28 29 29 29 12 12 12 32 32 32 33 33 33 14 14 37 37 38 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 18 18 13 13 13 13 13 13 15 15 15 15 16 16 16 19 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 3 17 12 30 31 12 30 31 1 10 1 10 11 35 36 6 7 5 7 5 7 5 6 5 6 11 22 23 11 22 23 11 22 23 15 24 25 15 24 25 15 24 25 16 26 27 16 26 27 16 26 27 1 4 1 4 1 4 5 35 36 5 35 36 5 35 36 4 30 31 4 30 31 4 30 31 17 32 33 17 32 33 17 32 33 18 37 38 18 37 38 18 37 38 2 3 2 3 2 1.8772 -177.3622 -79.5552 40.6869 157.819 88.6022 -151.1557 -34.0236 -9.0403 169.0392 -177.2188 0.8607 174.7047 53.6323 -65.0992 10.5732 -167.8518 9.7625 -171.7102 -157.522 21.0053 10.5337 -168.0713 -147.0625 34.3325 -172.7939 64.9644 -51.0786 -52.0514 -174.2931 69.6639 63.6497 -58.5921 -174.6351 -53.816 64.6082 -177.0064 -175.2961 -56.8718 61.5136 69.1759 -172.3999 -54.0145 -177.8177 60.8163 -56.5871 -54.9488 -176.3148 66.2818 60.6146 -60.7514 -178.1548 109.7912 -68.2587 -10.4048 171.5453 -127.3588 54.5912 76.3897 -161.5961 -46.3164 -162.2908 -40.2766 75.0031 -46.0501 75.9641 -168.7561 -64.922 176.0705 56.3811 57.4602 -61.5473 178.7634 172.7031 53.6956 -65.9938 167.0368 -70.0985 46.758 46.1174 168.9821 -74.1614 -71.1768 51.6879 168.5444 171.0782 -69.3517 48.8443 48.2573 167.8275 -73.9765 -67.6903 51.8798 170.0758 -173.2159 7.6224 64.8148 -114.347 -49.261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 248.15339999999986 AuxInfo=1/0/N:9,8,14,11,12,10,17,13,16,15,18,19,6,7,4,5,1,2,3/E:(13,14)/CRV:10.3,11.3,12.3,16.2,17.1,19.1/rA:43O1OO1NN2NNCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;;s4s12;s12;s1s4s10;s5s11;s14;s2s3s17;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s16;s17;s17;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.822677 0.000000 6.944019 2.272831 0.000000 2.325434 6.590537 5.259174 0.000000 5.482451 4.939322 4.862135 5.499059 0.000000 7.496431 6.223553 6.716814 7.843428 2.402047 0.000000 6.622381 4.797675 5.712316 6.872301 2.317680 2.279305 0.000000 3.477428 7.126621 5.623994 2.965237 4.363447 6.509156 6.445746 0.000000 3.623973 6.526423 5.436724 3.625660 2.953163 5.018767 5.052363 1.531933 0.000000 2.399738 7.975452 6.558079 2.418039 5.332696 7.462150 7.159515 1.527795 2.543355 0.000000 5.102695 6.048988 4.980774 4.754712 2.446263 4.314643 4.761789 2.527626 1.532034 3.897452 0.000000 3.576568 4.926711 4.324838 2.475799 5.176005 7.353459 5.767146 4.736909 4.697956 4.595183 5.486979 0.000000 2.895616 6.244178 5.219048 1.444799 6.000199 8.285551 6.941313 4.320679 4.720911 3.798510 5.757142 1.526302 0.000000 4.575783 3.730085 2.803197 2.998196 4.721008 6.940867 5.499970 4.588652 4.533443 4.908609 4.918036 1.533501 2.547428 0.000000 1.229193 7.367781 6.184259 1.384536 5.273932 7.479139 6.722835 2.531983 3.066192 1.515869 4.473901 3.335450 2.487489 4.013121 0.000000 5.811973 5.907126 5.399248 5.793612 1.463713 2.809428 3.638731 3.894847 2.541293 5.084083 1.524652 6.035751 6.591678 5.502102 5.443016 0.000000 5.638791 2.385062 2.415632 4.415669 4.426607 6.334913 4.671069 5.598874 5.182274 6.105647 5.262528 2.542474 3.906517 1.526253 5.245183 5.458692 0.000000 6.767092 1.356270 1.224115 5.338954 4.571330 6.311222 4.962904 5.986086 5.578057 6.789616 5.251487 3.888060 5.069231 2.522262 6.199685 5.417844 1.508092 0.000000 6.397178 5.182275 5.616045 6.613787 1.296620 1.377212 1.374979 5.621011 4.162350 6.509105 3.646859 5.986250 6.965032 5.596684 6.356323 2.352140 5.016091 5.137254 0.000000 4.368512 7.905039 6.301720 3.938773 4.944105 6.897873 7.151865 1.097131 2.156054 2.142134 2.748397 5.814067 5.337936 5.578905 3.460908 4.167090 6.555555 6.789213 6.180156 0.000000 3.914336 6.473776 4.764602 2.686337 4.514476 6.788255 6.551623 1.095807 2.160760 2.175093 2.742091 4.328523 3.956910 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6.848069 5.718215 4.599408 4.342189 4.495846 5.277149 0.000000 2.836758 6.317671 5.400775 1.474845 5.997982 8.056803 7.141161 4.392268 4.609069 3.848750 5.796094 1.549166 0.000000 4.508383 3.789986 2.925344 3.093728 4.400088 6.558552 5.165991 4.536866 4.310453 4.878916 4.857488 1.544092 2.581841 0.000000 1.270479 7.264886 6.479618 1.387996 5.567323 7.548822 7.359822 2.566587 3.038719 1.532371 4.523404 3.249772 2.496873 4.003592 0.000000 5.682426 5.162715 5.711501 5.902325 1.484756 2.836803 3.696997 3.957126 2.576266 5.168690 1.543542 5.640154 6.468992 5.271149 5.446829 0.000000 5.352519 2.413164 2.484975 4.390077 3.441137 5.384767 3.722333 5.131006 4.478097 5.762602 4.634184 2.554776 3.934095 1.540725 5.015843 4.624882 0.000000 6.681148 1.421796 1.248058 5.450007 3.856663 5.720367 3.829050 5.841899 5.286539 6.706473 5.064778 3.901139 5.121271 2.541732 6.174749 5.056814 1.507213 0.000000 6.706682 3.842505 5.318393 6.863949 1.320939 1.405098 1.396679 5.839115 4.422871 6.875998 3.715761 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7.536082 7.142439 2.482048 3.108812 3.321121 2.608863 0.000000 3.221533 8.422847 7.263053 2.725113 6.578826 8.650929 8.672444 2.195549 3.540864 1.108185 4.765951 5.078319 4.180331 5.377502 2.181347 6.089257 6.424860 7.261060 7.836583 2.516229 2.503394 3.867877 3.798930 1.787998 0.000000 5.639671 6.529129 6.345862 5.643938 3.424298 4.941606 5.733465 2.820806 2.173691 4.223787 1.110147 6.274492 6.642904 5.875514 5.084641 2.174904 5.721210 6.067280 4.526464 2.549861 3.229577 3.085074 2.505190 4.357399 4.911335 0.000000 5.493024 4.922925 4.564576 4.923145 2.617213 4.742495 4.769720 2.807935 2.189600 4.298879 1.107826 5.151571 5.710780 4.427521 4.792954 2.161817 4.196754 4.357140 3.866774 3.046433 2.632487 2.556632 3.100780 4.820965 4.942629 1.785525 0.000000 2.867622 5.040758 4.906732 2.716220 4.227152 6.042714 5.198764 4.230368 3.686948 4.165165 4.678895 1.107069 2.161934 2.191263 2.963498 4.894226 2.707187 4.176148 4.977726 5.321567 4.205340 2.620233 4.092211 4.718581 4.947050 5.677029 4.760472 0.000000 4.118681 5.120954 4.847417 3.444051 5.526378 7.266595 5.948556 5.694374 5.353509 5.520632 6.241030 1.108964 2.176299 2.185481 4.176615 6.432210 2.896091 4.213310 6.105683 6.801207 5.437415 4.296816 5.847908 6.187152 6.090146 7.271255 6.119270 1.776958 0.000000 2.533940 7.131797 6.413468 2.089840 6.591576 8.470796 7.685271 4.960010 5.113982 4.146483 6.428921 2.181812 1.103715 3.524331 2.647980 7.016131 4.726930 6.027631 7.446105 6.002632 4.913250 4.328404 5.407241 4.712082 4.507111 7.245037 6.496436 2.497785 2.463054 0.000000 3.844139 6.566016 5.362314 2.106137 6.767780 8.902050 7.794097 5.079858 5.469129 4.565642 6.559623 2.200642 1.106385 2.821537 3.362315 7.303411 4.305245 5.284831 7.699277 6.097149 4.640319 4.717746 6.072578 5.429198 4.675014 7.392393 6.324682 3.092350 2.564527 1.793853 0.000000 5.309521 4.025178 2.780368 3.618353 5.367962 7.497099 5.903731 5.373864 5.325062 5.644272 5.827127 2.188038 2.919745 1.107646 4.747946 6.286148 2.186064 2.719436 6.134025 6.366929 4.670828 4.460897 6.194691 6.590990 5.982270 6.811639 5.279401 3.101224 2.474095 3.876470 2.727095 0.000000 4.338971 4.157570 2.936419 2.687628 4.250668 6.589792 5.448039 3.654031 3.655046 4.154353 4.174763 2.185132 2.735731 1.107311 3.571114 4.867440 2.160948 2.838596 5.286840 4.622435 2.950500 2.936212 4.606484 5.110557 4.576120 5.106127 3.658268 2.625559 3.095088 3.778253 2.994684 1.773167 0.000000 3.223193 6.612886 5.238451 1.021019 5.880533 8.182984 7.525687 2.931459 3.778866 2.574763 4.871904 3.047449 2.161458 3.149013 2.080788 5.983805 4.486443 5.300847 7.066424 3.834109 2.429376 3.439058 4.481630 3.627748 2.558357 5.489802 4.656788 3.399155 4.023823 2.973110 2.392534 3.532407 2.464588 0.000000 6.757916 5.534165 6.181213 6.913686 2.148325 2.794350 3.953899 4.739128 3.504958 6.056661 2.179170 6.674995 7.519863 6.172034 6.474881 1.115530 5.419154 5.605611 2.681046 4.806712 4.994969 3.842597 3.723478 6.188407 6.912817 2.381120 2.598365 5.972791 7.455318 8.106333 8.311598 7.131270 5.729884 6.908754 0.000000 5.412681 5.967956 6.619075 6.074232 2.166528 2.832023 4.143736 4.172665 2.693570 5.151477 2.163072 5.872226 6.637484 5.787483 5.397361 1.118260 5.216171 5.870953 2.779171 4.428831 4.721564 2.921087 2.485941 5.094225 6.156331 2.586966 3.066648 4.976262 6.621527 7.021536 7.575143 6.860527 5.459620 6.308886 1.791269 0.000000 5.020123 2.673137 3.120890 4.423710 2.364004 4.388474 3.040116 4.574999 3.664834 5.340343 3.713458 2.897643 4.229451 2.200609 4.749542 3.548128 1.116358 2.116465 3.039237 5.468136 4.284715 2.766997 4.395080 5.978924 6.129379 4.818063 3.429683 2.619420 3.420362 4.943914 4.821327 3.109961 2.461581 4.578937 4.378972 4.110418 0.000000 5.709132 2.575005 3.218023 4.990471 3.949303 5.512717 3.670586 6.021055 5.261053 6.510309 5.482353 2.742204 4.257302 2.201760 5.586275 5.255918 1.107762 2.132704 4.220317 7.006571 5.646180 4.244352 5.922862 7.195780 7.219395 6.588659 5.161805 2.865237 2.657673 4.872395 4.626148 2.640142 3.092041 5.243905 6.056467 5.715428 1.780220 0.000000 8.483764 0.994922 2.382968 7.391982 4.444447 5.674618 3.597496 7.376880 6.659396 8.427379 6.045915 5.798061 7.088348 4.515066 8.022505 5.701907 3.275377 1.982836 4.453274 8.041737 6.757841 6.047006 7.525661 9.193822 9.016241 6.942241 5.304734 5.950381 5.988429 7.959594 7.249940 4.614433 4.767486 7.212282 5.920156 6.595749 3.553948 3.513092 0.000000 7.244499 5.933041 7.281222 7.913007 2.690752 1.015331 3.275385 6.342874 4.839028 7.330364 4.081784 7.116719 8.191266 6.933486 7.374356 2.557537 5.918188 6.357448 2.102731 6.626616 6.744659 4.798077 4.695653 7.293364 8.351110 4.492298 4.661846 6.231114 7.625101 8.554560 9.097784 7.936050 6.855186 8.187084 2.455663 2.255129 4.850116 6.134761 6.482143 0.000000 8.409635 5.425873 7.206621 8.860799 3.302064 1.016932 2.540410 7.624383 6.141763 8.653182 5.309404 7.639930 8.918193 7.300996 8.530232 3.787869 6.017311 6.216261 2.112440 8.002618 7.843532 5.903272 6.181122 8.747724 9.656089 5.846666 5.610789 6.873213 7.972828 9.332242 9.732693 8.179995 7.398548 9.112734 3.580137 3.816874 5.104969 6.042729 5.870316 1.746146 0.000000 7.289744 1.965752 3.968214 6.931933 2.574522 3.271872 1.025193 6.621601 5.455299 7.601908 4.897585 5.229049 6.674116 4.482702 7.150929 4.019233 2.973981 2.870939 2.085417 7.315383 6.389468 4.791458 6.024275 8.111470 8.445779 5.857719 4.619109 4.891983 5.439916 7.311686 7.213328 5.106022 4.811188 7.054506 4.353691 4.630464 2.512662 2.963674 2.638083 4.143073 3.527965 0.000000 7.875746 3.608097 5.702909 7.987470 3.224035 2.568347 1.018094 7.600771 6.233185 8.482719 5.716015 6.210070 7.679425 5.812309 7.988994 4.481633 4.359837 4.556097 2.094713 8.262154 7.584421 5.598650 6.526464 8.804868 9.439068 6.593608 5.731918 5.657447 6.289839 8.124569 8.349372 6.516750 6.221692 8.273350 4.727808 4.747488 3.769663 4.067085 4.213371 3.542058 2.482351 1.756716 0.000000 0.3824607 0.2320086 0.1735759 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= 231 231 231 231 231 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 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= 13203 NPrTT= 66174 LenC2= 11793 LenP2D= 36967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.81D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -914.643706607526 -914.823294382042 -0.179587774515 -914.982087933059 -0.158793551017 -913.957944149621 1.024143783438 -915.104619456049 -1.146675306428 -915.190692108639 -0.086072652590 -915.204143805737 -0.013451697099 -915.204459907150 -0.000316101412 -915.204475715711 -0.000015808561 -915.204478709937 -0.000002994226 -915.204732672956 -0.000253963019 -915.204732950931 -0.000000277975 -915.204732987557 -0.000000036626 -915.204733194938 -0.000000207381 -915.204733218486 -0.000000023548 -915.204733218882 -0.000000000397 -915.204733219030 -0.000000000147 -915.204733219016 0.000000000014 -915.204733219 18 9.119246218831e+02 -5.155154542806e+03 1.819841856845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87845787e+00 -2.87288275e-01 2.28381445e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 7 7 7 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 1 1 1 1 0.001800698 0.002776636 -0.055590111 -0.023028812 -0.009838143 -0.020326456 0.007426178 0.003187795 0.044675830 0.005232766 0.005046288 -0.000872353 0.011798456 -0.005345480 0.005471659 -0.018770983 0.019925390 0.005531551 -0.005495372 -0.018289989 -0.021832435 -0.002946034 0.007894538 -0.000040305 0.000883028 -0.003716483 0.007091393 0.005616876 0.000888245 0.005148666 0.001999467 0.000013636 -0.004078045 -0.007652552 -0.001885254 0.001218512 0.002107999 -0.006377740 -0.004926414 0.001673709 0.001683060 0.000592284 -0.001631357 -0.001300401 0.047326348 0.004263542 -0.008468186 -0.000632968 0.001592855 -0.000927321 0.000688635 0.018971754 0.007654856 -0.023876334 0.003399329 -0.007148304 -0.004718951 0.000244804 0.004279946 0.006905371 -0.000925651 -0.007384072 0.004260139 -0.003465538 -0.002812931 -0.005120719 0.000815495 0.006984315 -0.004197012 -0.000449795 0.002827644 -0.003671555 0.007226433 0.000551448 0.005596145 0.001250538 0.005739145 0.006807991 -0.001576594 -0.006593269 0.002297171 -0.001308729 0.005302664 -0.004267872 0.001250692 -0.006187276 -0.005863247 0.003152704 0.002653598 -0.004903137 0.003664715 -0.008007268 0.001434847 0.002635425 -0.005183630 0.004497324 -0.000521162 0.004233713 0.003097640 -0.001363393 0.003088588 0.004035637 -0.009413082 0.002343607 0.009033881 0.000219488 0.013164305 -0.001642527 -0.004006256 0.003059222 -0.006049153 -0.002992645 -0.004401804 -0.007299691 -0.005561443 -0.001188284 0.010230664 0.003010117 -0.000794801 0.001371519 -0.001769029 0.001266038 -0.000469302 0.003354419 0.001881321 0.004158727 -0.000713061 -0.000595365 -0.001093347 0.055590111 0.010179562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -915.228449936871 -915.228498880506 -0.000048943635 -915.228498028119 0.000000852387 -915.228499322786 -0.000001294667 -915.228499417346 -0.000000094559 -915.228499434323 -0.000000016977 -915.228499435972 -0.000000001649 -915.228499436028 -0.000000000056 -915.228499436034 -0.000000000006 -915.228499436 9 9.107773702209e+02 -5.184507967071e+03 1.835115466936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812603 -18.767028 -18.716683 -14.014252 -14.007741 -13.989210 -13.951480 -10.036085 -9.988912 -9.984829 -9.925885 -9.910001 -9.902160 -9.896596 -9.895436 -9.893293 -9.889300 -9.879398 -9.877831 -1.013573 -0.935328 -0.929064 -0.881656 -0.830919 -0.784434 -0.778203 -0.728516 -0.719157 -0.684354 -0.666772 -0.621426 -0.602100 -0.561293 -0.546926 -0.532473 -0.521917 -0.508712 -0.503210 -0.485584 -0.471759 -0.450838 -0.436555 -0.434134 -0.427770 -0.414021 -0.413157 -0.405980 -0.392977 -0.386029 -0.378146 -0.376487 -0.372339 -0.354710 -0.345488 -0.340691 -0.332396 -0.327044 -0.320241 -0.317133 -0.311361 -0.300240 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2.494437 2.752687 2.195531 2.278172 2.740611 2.118267 2.060263 2.008277 2.548697 2.423514 2.168576 2.216947 2.370682 2.133182 2.502865 2.278176 2.352279 2.298721 2.493290 2.447877 2.686614 2.905414 2.682025 2.527551 2.774083 2.811523 2.819888 2.806831 2.766425 2.832365 2.893220 2.988496 3.027253 3.028271 2.995091 3.033218 2.956703 2.965720 2.924456 3.013423 2.753373 2.746062 2.708629 2.767163 2.560034 2.646796 2.568151 2.762146 2.717034 2.801932 2.800919 2.776879 2.856092 2.751342 2.713480 2.871070 2.960937 3.211151 2.915143 2.990668 2.889180 3.349143 3.563685 3.207282 3.381415 3.629252 4.644112 5.120593 5.124188 57.403505 57.398513 57.408268 57.411841 57.410509 57.406733 57.404118 57.396700 57.383510 57.382092 57.379758 57.375389 80.072010 80.074446 80.072604 80.071090 105.853688 105.842449 105.843514 9.107773702209D+02 PT11990.500S Fri Jul 7 08:28:24 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N N N N 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 H H H H -0.235019 -0.397366 -0.225010 -0.335466 -0.106938 -0.666676 -0.655963 -0.399465 -0.350950 -0.563972 -0.395541 -0.356556 -0.430820 -0.369693 0.197761 -0.475321 -0.489550 0.170588 0.251515 0.204504 0.189491 0.249403 0.186645 0.239635 0.219442 0.178585 0.209808 0.232502 0.193329 0.255194 0.207300 0.204297 0.237617 0.306215 0.205907 0.194487 0.252848 0.238836 0.376254 0.344044 0.296815 0.323249 0.288032 0.00000 -13.98921 -13.95148 -10.03609 -9.98891 -9.98483 -9.92589 -9.91000 -9.90216 -9.89660 -9.89544 -9.89329 -9.88930 -9.87940 -9.87783 -1.01357 -0.93533 -0.92906 -0.88166 -0.83092 -0.78443 -0.77820 -0.72852 -0.71916 -0.68435 -0.66677 -0.62143 -0.60210 -0.56129 -0.54693 -0.53247 -0.52192 -0.50871 -0.50321 -0.48558 -0.47176 -0.45084 -0.43656 -0.43413 -0.42777 -0.41402 -0.41316 -0.40598 -0.39298 -0.38603 -0.37815 -0.37649 -0.37234 -0.35471 -0.34549 -0.34069 -0.33240 -0.32704 -0.32024 -0.31713 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0.93259 0.95224 0.97140 0.98463 0.98908 0.99119 1.01474 1.03212 1.04966 1.07103 1.08109 1.08839 1.10216 1.11710 1.12763 1.13784 1.14154 1.16988 1.18169 1.19163 1.20102 1.22026 1.26511 1.28704 1.30594 1.35048 1.35975 1.37022 1.38369 1.44761 1.44951 1.47855 1.49150 1.53471 1.59429 1.70402 1.75292 22.38983 22.40505 22.44676 22.53197 22.54540 22.60015 22.60068 22.64355 22.66777 22.67664 22.68838 22.70084 31.44036 31.48969 31.52379 31.58098 41.45411 41.52714 41.58884 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81260 -18.76703 -18.71668 -14.01425 -14.00774 -13.98921 -13.95148 -10.03609 -9.98891 -9.98483 -9.92589 -9.91000 -9.90216 -9.89660 -9.89544 -9.89329 -9.88930 -9.87940 -9.87783 -1.01357 -0.93533 -0.92906 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13251 0.85920 0.97151 0.85983 1.02739 1.28544 1.06578 0.39256 0.43557 0.24297 1.13235 0.85942 0.94778 0.89966 1.01794 1.23788 1.19128 0.25694 0.50161 0.43058 1.13254 0.85916 0.97793 0.85184 1.27802 1.04116 1.05639 0.44277 0.34462 0.24802 1.15918 0.83116 0.82655 0.69667 1.17681 0.95982 0.96996 0.49840 0.07950 0.14564 1.15968 0.83048 0.86816 0.74152 0.97608 1.01372 0.95074 0.18685 0.20498 0.21592 1.15907 0.83141 0.81855 0.72099 0.98940 0.96659 1.19525 0.22510 0.20542 0.54566 1.15909 0.83132 0.81790 0.75104 1.13505 0.96730 1.04599 0.46049 0.22999 0.29926 1.17432 0.81423 0.72431 0.62589 0.84790 0.91433 0.88235 0.03742 0.21704 0.15420 1.17429 0.81422 0.72398 0.62056 0.85242 0.92337 0.88398 0.03523 0.19385 0.12622 1.17427 0.81416 0.72245 0.67215 0.88395 0.91048 0.88279 0.13495 0.22258 0.12911 1.17431 0.81416 0.72532 0.62395 0.85657 0.92003 0.87686 0.05033 0.18651 0.15457 1.17430 0.81422 0.72466 0.62316 0.85311 0.92507 0.88026 0.05114 0.19396 0.13567 1.17432 0.81426 0.73206 0.63309 0.90696 0.85658 0.86761 0.11711 0.14039 0.16049 1.17428 0.81426 0.72298 0.61886 0.84537 0.92153 0.89449 0.05966 0.18397 0.12797 1.17458 0.81406 0.79096 0.26409 0.72133 0.85720 0.88802 0.16340 0.06674 0.04037 1.17435 0.81424 0.73034 0.65398 0.90911 0.82465 0.89123 0.17279 0.12594 0.15322 1.17420 0.81412 0.72291 0.66820 0.87341 0.94350 0.88459 0.08026 0.21739 0.14088 1.17476 0.81389 0.81359 0.24785 0.79244 0.75183 0.85240 0.06962 0.16019 0.11199 1.17448 0.81455 0.78479 0.18532 0.85941 0.81957 0.83525 0.10382 0.03911 0.13862 0.51366 0.28272 0.51436 0.29496 0.51371 0.25900 0.51282 0.29461 0.50944 0.25268 0.51069 0.27163 0.51379 0.31260 0.51115 0.28271 0.51113 0.25102 0.51298 0.28738 0.50956 0.23631 0.51500 0.27985 0.51273 0.27357 0.51355 0.28273 0.49823 0.20161 0.51298 0.27535 0.51363 0.30522 0.48859 0.18071 0.50606 0.25679 0.47081 0.14917 0.49445 0.17232 0.49363 0.20049 0.47538 0.12354 0.49640 0.21600 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 N N N N 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 H H H H -0.272768 -0.475458 -0.232449 -0.343700 -0.148146 -0.657440 -0.697423 -0.391995 -0.348122 -0.546878 -0.382590 -0.375556 -0.402862 -0.363372 0.219242 -0.449836 -0.519461 0.211455 0.245075 0.203616 0.190683 0.227284 0.192574 0.237880 0.217683 0.173608 0.206141 0.237855 0.199641 0.254133 0.205150 0.213699 0.203712 0.300162 0.211672 0.181149 0.330704 0.237142 0.380018 0.333221 0.305876 0.401085 0.287596 0.00000 -1.58515599e+00 3.47135530e-03 1.76744630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0291 0.0088 0.4492 4.0540 -97.9837 -110.1560 -119.1653 -11.2838 18.1942 10.3502 11.1180 -1.0544 -10.0636 -11.2838 18.1942 10.3502 -133.2089 33.8242 -11.4747 -42.0754 -18.5930 4.5898 -21.2649 -0.7608 -17.0780 31.7288 -4321.6275 -2724.3382 -923.7487 -263.5630 250.0793 -147.8737 -50.6260 -6.3724 -56.5020 -1045.8058 -882.7809 -660.9049 -62.6037 8.4531 -65.8546 0 -915.2284994 6.77E-9 4.956E-5 8.2659709,-0.7838973,-7.4820736,-8.3892551,13.526926,7.6951395 C01 [X(C12H24N4O3)] -1.585156 0.0034714 0.1767446 @ -0.000043494 -0.000047982 0.000099692 0.000030012 -0.000023403 0.000027866 -0.000011530 0.000000712 0.000007660 -0.000095622 -0.000030579 -0.000009289 0.000056007 0.000011111 -0.000042384 -0.000022864 0.000039742 -0.000056810 0.000095567 0.000010059 -0.000101315 0.000019985 -0.000014343 -0.000037020 0.000014525 -0.000004438 0.000013678 -0.000048867 0.000011318 0.000037005 0.000022323 -0.000092551 -0.000057470 -0.000046870 -0.000001291 -0.000036323 0.000060721 -0.000055384 0.000089813 -0.000072272 0.000020721 -0.000000734 0.000104198 0.000057395 -0.000075945 0.000028960 0.000043024 0.000048742 0.000128512 -0.000225057 0.000023407 -0.000056849 0.000072453 -0.000041613 -0.000147591 -0.000156210 0.000127936 0.000009511 -0.000004024 -0.000003642 0.000004248 -0.000001549 -0.000026616 -0.000001847 0.000009595 0.000008743 -0.000028967 -0.000000580 -0.000012291 0.000017815 0.000001619 -0.000023486 -0.000003616 0.000004863 0.000004915 0.000006115 0.000048033 0.000003985 -0.000007962 0.000033889 -0.000003049 0.000009740 0.000011438 0.000019613 0.000032803 -0.000023511 0.000027383 -0.000026821 0.000018892 -0.000040679 -0.000014159 0.000009780 -0.000035432 -0.000024221 0.000017696 -0.000028505 -0.000020656 0.000008674 -0.000010429 0.000066234 0.000039464 -0.000022877 -0.000018012 -0.000010505 -0.000010645 0.000020229 0.000006037 0.000037441 0.000050938 0.000094175 0.000028676 -0.000051334 0.000031197 0.000008043 0.000015331 -0.000004483 0.000010339 0.000026881 0.000017891 -0.000001809 0.000002804 0.000016431 0.000007661 -0.000030625 0.000070315 0.000022584 -0.000049277 -0.000010632 0.000023183 248.15339999999986 AuxInfo=1/0/N:9,8,14,11,12,10,17,13,16,15,18,19,6,7,4,5,1,2,3/E:(13,14)/CRV:10.3,11.3,12.3,16.2,17.1,19.1/rA:43O1OO1NN2NNCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;;s4s12;s12;s1s4s10;s5s11;s14;s2s3s17;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s16;s17;s17;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000126860 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C12H24N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15339999999986 0 1 AuxInfo=1/0/N:9,8,14,11,12,10,17,13,16,15,18,19,6,7,4,5,1,2,3/E:(13,14)/CRV:10.3,11.3,12.3,16.2,17.1,19.1/rA:43O1OO1NN2NNCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;;s4s12;s12;s1s4s10;s5s11;s14;s2s3s17;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s16;s17;s17;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8805.inp" -scrdir="/scratch/" chk=000126860-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 000126860 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 14 14 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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| 0.000441 0.000103 0.059286 0.017782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.668718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1523.3866383931 238 552 238 74 74 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 0 248.15339999999986 AuxInfo=1/0/N:9,8,14,11,12,10,17,13,16,15,18,19,6,7,4,5,1,2,3/E:(13,14)/CRV:10.3,11.3,12.3,16.2,17.1,19.1/rA:43O1OO1NN2NNCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;;s4s12;s12;s1s4s10;s5s11;s14;s2s3s17;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s16;s17;s17;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.637521 0.000000 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2.994683 1.773167 0.000000 3.223194 6.612885 5.238451 1.021020 5.880532 8.182983 7.525687 2.931460 3.778866 2.574764 4.871904 3.047449 2.161457 3.149013 2.080788 5.983804 4.486443 5.300847 7.066424 3.834109 2.429376 3.439058 4.481630 3.627748 2.558357 5.489801 4.656788 3.399155 4.023824 2.973110 2.392534 3.532406 2.464587 0.000000 6.757916 5.534165 6.181213 6.913685 2.148325 2.794350 3.953899 4.739127 3.504958 6.056661 2.179170 6.674995 7.519863 6.172034 6.474881 1.115530 5.419155 5.605611 2.681046 4.806712 4.994968 3.842597 3.723478 6.188407 6.912817 2.381119 2.598364 5.972791 7.455318 8.106333 8.311598 7.131270 5.729883 6.908754 0.000000 5.412681 5.967956 6.619075 6.074233 2.166529 2.832022 4.143735 4.172666 2.693571 5.151478 2.163073 5.872226 6.637485 5.787483 5.397361 1.118260 5.216171 5.870953 2.779170 4.428832 4.721565 2.921087 2.485941 5.094226 6.156332 2.586966 3.066647 4.976263 6.621528 7.021537 7.575143 6.860527 5.459621 6.308886 1.791269 0.000000 5.020122 2.673137 3.120890 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7.213327 5.106022 4.811188 7.054506 4.353691 4.630463 2.512662 2.963674 2.638083 4.143073 3.527966 0.000000 7.875746 3.608098 5.702909 7.987471 3.224035 2.568347 1.018094 7.600771 6.233185 8.482720 5.716015 6.210070 7.679425 5.812309 7.988994 4.481633 4.359838 4.556097 2.094713 8.262154 7.584421 5.598650 6.526463 8.804867 9.439068 6.593608 5.731917 5.657448 6.289839 8.124569 8.349372 6.516750 6.221692 8.273350 4.727808 4.747488 3.769663 4.067085 4.213372 3.542057 2.482351 1.756717 0.000000 C12H24N4O3 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 0 248.15339999999986 AuxInfo=1/0/N:9,8,14,11,12,10,17,13,16,15,18,19,6,7,4,5,1,2,3/E:(13,14)/CRV:10.3,11.3,12.3,16.2,17.1,19.1/rA:43O1OO1NN2NNCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;;s4s12;s12;s1s4s10;s5s11;s14;s2s3s17;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s4;s16;s16;s17;s17;s2;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3824607 0.2320086 0.1735759 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= 13203 NPrTT= 66174 LenC2= 11793 LenP2D= 36967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.81D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 234 234 234 234 234 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -914.702793795757 -914.863566062325 -0.160772266568 -914.973496933977 -0.109930871652 -914.150510212948 0.822986721029 -915.161300993520 -1.010790780572 -915.221255693777 -0.059954700258 -915.227594884397 -0.006339190620 -915.228573078484 -0.000978194087 -915.228619077413 -0.000045998930 -915.228624939746 -0.000005862333 -915.228511108766 0.000113830980 -915.228511300123 -0.000000191357 -915.228511292288 0.000000007835 -915.228511522837 -0.000000230549 -915.228511531490 -0.000000008653 -915.228511532183 -0.000000000693 -915.228511532323 -0.000000000141 -915.228511532358 -0.000000000035 -915.228511532 18 9.107773953153e+02 -5.184508003110e+03 1.835115457869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 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= 28441 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297802. 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= 28441 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= 1.21D-14 1.00D-09 XBig12= 1.83D+02 6.81D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 6.17D+01 2.02D+00. 129 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.54D-01 4.44D-02. 129 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 9.03D-05 7.40D-04. 61 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 4.64D-09 6.89D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 3.47D-13 5.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 580 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.582 2.460 171.624 -12.497 1.313 147.644 271.976 4.798 274.994 -37.641 27.705 282.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3816.800S Fri Jul 7 08:44:41 2017 -18.81261 -18.76703 -18.71669 -14.01427 -14.00773 -13.98920 -13.95146 -10.03609 -9.98890 -9.98484 -9.92589 -9.90999 -9.90216 -9.89660 -9.89543 -9.89329 -9.88930 -9.87939 -9.87783 -1.01358 -0.93533 -0.92907 -0.88165 -0.83093 -0.78443 -0.77820 -0.72852 -0.71916 -0.68436 -0.66677 -0.62143 -0.60210 -0.56129 -0.54693 -0.53247 -0.52192 -0.50871 -0.50321 -0.48558 -0.47175 -0.45084 -0.43656 -0.43413 -0.42777 -0.41402 -0.41316 -0.40598 -0.39297 -0.38603 -0.37815 -0.37649 -0.37234 -0.35471 -0.34549 -0.34069 -0.33240 -0.32704 -0.32024 -0.31713 -0.31136 -0.30024 -0.29554 -0.28967 -0.28440 -0.28052 -0.27764 -0.27106 -0.26974 -0.23343 -0.21539 -0.20488 -0.18929 -0.18512 -0.17317 -0.04805 -0.01150 0.01853 0.03380 0.04699 0.05498 0.07914 0.08477 0.09191 0.10444 0.11066 0.11678 0.12175 0.12649 0.13373 0.13630 0.14259 0.14627 0.14711 0.14909 0.15146 0.16366 0.16920 0.17101 0.17888 0.18291 0.18923 0.19012 0.19427 0.20166 0.20283 0.20851 0.21009 0.21564 0.21845 0.22757 0.23248 0.24348 0.24652 0.25418 0.26013 0.27180 0.27410 0.27956 0.29073 0.29906 0.31124 0.31459 0.31675 0.31971 0.32473 0.33726 0.34514 0.35341 0.36077 0.36490 0.38014 0.38682 0.39547 0.39823 0.40363 0.41078 0.42125 0.42722 0.43518 0.43871 0.44690 0.45320 0.45745 0.46478 0.46790 0.47265 0.48095 0.49538 0.50673 0.50894 0.51152 0.52042 0.52920 0.53568 0.56091 0.57168 0.57763 0.59461 0.62010 0.64655 0.65204 0.67144 0.69417 0.69624 0.72429 0.73431 0.74030 0.75711 0.78554 0.79465 0.81085 0.81729 0.82186 0.82487 0.84263 0.85997 0.86772 0.87166 0.88788 0.89975 0.91561 0.92110 0.93259 0.95223 0.97139 0.98463 0.98908 0.99119 1.01474 1.03212 1.04965 1.07103 1.08109 1.08840 1.10217 1.11711 1.12762 1.13784 1.14154 1.16989 1.18169 1.19163 1.20102 1.22027 1.26512 1.28703 1.30595 1.35051 1.35976 1.37022 1.38369 1.44761 1.44952 1.47855 1.49151 1.53475 1.59427 1.70401 1.75293 22.38982 22.40505 22.44675 22.53197 22.54540 22.60015 22.60068 22.64355 22.66777 22.67664 22.68838 22.70084 31.44037 31.48967 31.52380 31.58100 41.45410 41.52714 41.58883 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 N N N N 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 H H H H -0.272758 -0.475458 -0.232475 -0.343691 -0.148140 -0.657438 -0.697504 -0.391700 -0.348217 -0.546755 -0.382592 -0.375456 -0.402889 -0.363356 0.219044 -0.449703 -0.519531 0.211501 0.245168 0.203572 0.190587 0.227276 0.192565 0.237857 0.217665 0.173594 0.206127 0.237827 0.199625 0.254126 0.205166 0.213687 0.203689 0.300180 0.211637 0.181117 0.330687 0.237161 0.380015 0.333218 0.305866 0.401113 0.287591 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 O O O N N N N C C C C C C C C C C C C -0.272758 -0.095442 -0.232475 -0.043511 -0.148140 -0.018355 -0.008800 0.002459 0.071624 -0.091233 -0.002871 0.061997 0.056403 0.054020 0.219044 -0.056949 0.048317 0.211501 0.245168 0.00000 1.56458739e+00 -2.19294693e-01 2.18265412e-01 1.87581769e+02 2.45951256e+00 1.71624314e+02 -1.24972126e+01 1.31292414e+00 1.47644282e+02 -7.6002 -1.1517 -0.0008 -0.0007 -0.0006 9.1042 28.0024 31.3236 37.8703 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 27.9368 31.2500 37.8651 47.5876 70.0877 74.8183 86.3631 102.4996 105.9708 120.3038 124.4112 132.6735 150.4186 166.3955 202.5437 214.5044 226.0199 251.9198 291.2943 294.0443 307.9233 369.3623 392.6336 404.3407 408.9441 433.9756 454.0575 463.4023 496.6838 499.3071 508.8455 555.3011 563.2470 579.5663 606.0763 621.1335 661.0630 679.2443 730.3290 739.9718 740.1277 786.6610 818.5259 843.0389 849.7373 857.3264 896.1140 908.3107 912.5079 957.9482 980.9459 991.8857 1021.1789 1033.2117 1039.7797 1055.6212 1077.0996 1082.8392 1085.9369 1093.8288 1104.5683 1115.0784 1141.1579 1166.8181 1172.6742 1186.1033 1218.5561 1225.7650 1244.7529 1260.5830 1268.4939 1276.1878 1287.7406 1291.0154 1296.0836 1306.0435 1310.9921 1344.8196 1349.3065 1350.7279 1361.6747 1365.4162 1385.2072 1415.7405 1445.8559 1450.9001 1454.5732 1454.9864 1458.4629 1462.2303 1467.2745 1478.7803 1480.4997 1488.1013 1608.6404 1615.1218 1615.7794 1661.6089 1681.6360 2862.8551 2875.1922 2918.2548 2956.9667 2968.9625 2974.3321 2978.5294 2984.4298 2990.3111 3004.9198 3006.9472 3013.5080 3024.0238 3031.5781 3050.6813 3054.3420 3077.8474 3078.8799 3444.6568 3522.5877 3553.3396 3555.9020 3636.4974 3701.3792 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