Gaussian 09 GINC-KIMIK2030 CBGUSER 000225231 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.1741999999998 0 1 AuxInfo=1/0/N:22,16,20,21,17,12,14,18,11,19,9,10,13,15,5,8,6,7,4,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1,21.1/rA:42OO1O1O1NNNN2C3C3C3CC3CC3CCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s5s8;s11;s2s7s9;s12;s3s6s7;s6;;s1s17;s1s4s14;s7;s17;s21;s12;s12;s5;s14;s14;s16;s16;s16;s17;s17;s18;s18;s21;s21;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16951.inp" -scrdir="/scratch/" chk=000225231.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000225231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 12 14 14 14 16 16 16 17 17 17 17 18 18 20 20 20 21 21 21 22 22 22 18 19 13 15 19 9 11 25 10 15 16 13 15 20 10 11 10 13 12 14 23 24 19 26 27 28 29 30 18 21 31 32 33 34 37 38 39 22 35 36 40 41 42 1.4685 1.3806 1.2154 1.2162 1.2032 1.4039 1.3884 1.0213 1.3916 1.4314 1.4829 1.4387 1.4285 1.4894 1.3906 1.3805 1.4225 1.4425 1.4904 1.5287 1.1191 1.1187 1.5089 1.1148 1.1136 1.1071 1.1047 1.1047 1.5229 1.5353 1.1139 1.1081 1.105 1.1046 1.1061 1.1048 1.1032 1.5261 1.1078 1.1083 1.0959 1.0991 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 9 9 11 10 10 15 13 13 15 10 5 5 10 6 6 8 5 5 8 11 11 11 14 14 23 2 2 7 12 12 12 19 19 26 3 3 6 6 6 6 28 28 29 18 18 18 21 21 31 1 1 1 17 17 33 1 1 4 7 7 7 37 37 38 17 17 17 22 22 35 21 21 21 40 40 41 1 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 11 25 25 15 16 16 15 20 20 11 10 13 13 8 9 9 8 12 12 14 23 24 23 24 24 7 9 9 19 26 27 26 27 27 6 7 7 28 29 30 29 30 30 21 31 32 31 32 32 17 33 34 33 34 34 4 14 14 37 38 39 38 39 39 22 35 36 35 36 36 40 41 42 41 42 42 119.1637 106.868 124.2302 128.885 119.7841 120.3671 119.8487 126.2547 118.0686 115.6694 104.9401 105.9337 129.6578 124.3925 129.1857 120.4027 110.4115 111.8438 125.1239 122.9943 114.8067 108.3992 108.8158 109.3786 110.5423 104.3604 120.5993 127.7286 111.6709 111.7232 109.6296 110.9795 108.0996 110.7373 105.4339 120.4759 122.0496 117.4744 110.1424 110.2009 110.2114 108.9284 108.9594 108.3564 110.9055 110.5793 110.3616 109.2884 109.8754 105.6974 107.2875 109.5259 102.1347 113.2377 113.3886 110.5724 122.4747 108.0199 129.5021 109.8341 110.4327 110.4085 109.0652 108.6998 108.3568 111.0183 110.1073 109.9694 109.8701 109.5518 106.2085 111.8135 111.4804 111.2948 107.0855 107.5103 107.4146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 18 18 11 11 25 25 9 9 25 25 15 15 16 16 10 10 16 16 10 10 10 15 15 15 15 15 20 20 13 13 20 20 13 13 13 15 15 15 11 11 10 10 5 5 13 13 5 5 10 10 5 5 5 8 8 8 11 11 11 23 23 23 24 24 24 12 12 26 26 27 27 21 21 21 31 31 31 32 32 32 18 18 18 31 31 31 32 32 32 17 17 17 35 35 35 36 36 36 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 18 18 18 19 19 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 16 16 16 16 16 16 13 13 13 13 15 15 15 15 20 20 20 20 20 20 10 10 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 17 33 34 4 14 10 13 10 13 8 12 8 12 8 9 8 9 3 7 3 7 28 29 30 28 29 30 2 9 2 9 3 6 3 6 37 38 39 37 38 39 6 9 5 12 6 8 6 8 2 7 2 7 14 23 24 14 23 24 19 26 27 19 26 27 19 26 27 1 4 1 4 1 4 1 33 34 1 33 34 1 33 34 22 35 36 22 35 36 22 35 36 40 41 42 40 41 42 40 41 42 107.1054 -16.1791 -133.4116 2.1564 -178.4477 0.5065 -178.0628 -178.1196 3.3111 -0.5313 177.2765 178.0094 -4.1828 -179.5507 0.2904 0.3253 -179.8336 -179.3078 0.6019 0.8156 -179.2747 179.9894 59.7825 -59.7586 -0.1347 -120.3416 120.1173 178.9547 -0.6725 -0.0109 -179.6381 179.52 -0.3882 -1.4927 178.5992 -18.5252 -138.8521 101.333 162.4002 42.0734 -77.7415 179.8685 0.0148 0.3204 -177.5419 179.8019 -0.3295 -1.5329 178.3357 0.3704 179.9646 -177.9623 1.6319 24.5285 147.1426 -99.9351 -157.8977 -35.2836 77.6387 -77.0845 163.1035 47.0397 160.8305 41.0185 -75.0454 46.4639 -73.3481 170.5881 103.0453 -77.6151 -136.2466 43.093 -21.2146 158.1249 173.1617 -65.8687 61.1701 51.7542 172.7239 -60.2373 -64.836 56.1336 -176.8276 -177.7973 60.3045 -56.3938 -55.6343 -177.5326 65.7691 59.917 -61.9812 -178.6795 -62.9831 56.8569 176.7627 59.0534 178.8934 -61.2008 175.3689 -64.7912 55.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 12885 LenP2D= 40267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.10D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00303 0.00391 0.00456 0.00503 0.00596 0.00706 0.00840 0.00993 0.01150 0.01180 0.01274 0.01378 0.01467 0.01557 0.01655 0.01727 0.01782 0.01857 0.03433 0.03603 0.03753 0.03911 0.04173 0.04598 0.04822 0.04855 0.04973 0.05123 0.05377 0.05524 0.05547 0.05609 0.05660 0.06654 0.07333 0.07383 0.07399 0.07616 0.08155 0.08210 0.09475 0.09876 0.11571 0.12047 0.12110 0.13128 0.13653 0.14581 0.15497 0.15599 0.15955 0.16001 0.16001 0.16002 0.16006 0.16019 0.16117 0.16169 0.21573 0.21894 0.22066 0.22794 0.23659 0.23965 0.24194 0.24749 0.24968 0.24990 0.24999 0.25002 0.25114 0.25184 0.25621 0.26648 0.28405 0.29017 0.29856 0.30225 0.30570 0.31356 0.31687 0.31725 0.32133 0.32217 0.32362 0.32783 0.32802 0.32843 0.32924 0.33030 0.33070 0.33150 0.33168 0.33175 0.33186 0.33297 0.33593 0.33797 0.34021 0.34171 0.34251 0.34309 0.36087 0.37010 0.38121 0.38997 0.39778 0.40985 0.42229 0.44713 0.45478 0.46071 0.47110 0.48344 0.49004 0.80206 0.93176 0.98046 1.02123 RFO step: Lambda=-8.19736677D-07. 1 2 3 0.00175944 0.00000336 0.00000000 0.00000293 0.00000023 0.00000023 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 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 2.84575 2.66450 2.40481 2.38872 2.35773 2.63720 2.61449 1.94959 2.62047 2.67722 2.78816 2.72018 2.69770 2.79837 2.62432 2.58428 2.65368 2.71389 2.84456 2.94291 2.08675 2.09340 2.88318 2.08472 2.08466 2.07783 2.08421 2.08416 2.89722 2.92697 2.09377 2.09341 2.08652 2.08422 2.07842 2.08275 2.08306 2.91764 2.09555 2.09557 2.09008 2.08918 2.08838 2.06749 1.87663 2.21505 2.19147 2.08860 2.10519 2.08939 2.21603 2.05645 2.01068 1.81911 1.83221 2.28402 2.16642 2.21634 2.11933 1.94752 1.94927 2.16769 2.16590 2.01263 1.87453 1.91305 1.89874 1.90833 1.84931 2.13775 2.20764 1.93774 1.98491 1.88109 1.92493 1.85814 1.91768 1.89357 2.13231 2.11307 2.03778 1.87841 1.92099 1.92036 1.92360 1.92474 1.89590 1.94223 1.92323 1.91077 1.90050 1.90900 1.87690 1.92380 1.88273 1.81660 1.95726 1.95075 1.92643 2.15415 1.93303 2.19600 1.87243 1.92062 1.92225 1.93077 1.92960 1.88850 1.95150 1.91656 1.90797 1.91501 1.90912 1.86148 1.93742 1.93328 1.94192 1.88009 1.88221 1.88662 1.85707 -0.28519 -2.33181 0.00314 -3.13618 0.00602 -3.10075 3.13947 0.03269 -0.00792 3.10732 -3.14151 -0.02627 -3.13096 0.00691 0.00745 -3.13786 -3.13951 0.00969 0.00523 -3.12876 -3.13669 1.04978 -1.03894 0.00173 -2.09499 2.09947 3.11536 -0.01560 -0.01861 3.13361 -3.13870 -0.00463 -0.00455 3.12952 -0.01619 -2.11776 2.08489 3.13213 1.03056 -1.04997 3.13596 -0.00222 0.00620 -3.10907 -3.14079 -0.00239 -0.03100 3.10740 0.00357 3.13401 -3.09739 0.03305 0.36576 2.48536 -1.79632 -2.80540 -0.68581 1.31570 -1.29002 2.93756 0.87328 2.88670 0.83110 -1.23319 0.87454 -1.18107 3.03784 1.70179 -1.43746 -2.51258 0.63135 -0.46543 2.67850 3.05179 -1.13349 1.04051 0.94178 3.03969 -1.06950 -1.11905 0.97885 -3.13033 -3.13417 1.01901 -1.01753 -1.01087 -3.14088 1.10576 1.03564 -1.09436 -3.13091 -1.06828 1.01959 3.11864 1.06262 -3.13271 -1.03365 3.09893 -1.09639 1.00267 -0.00007 -0.00004 -0.00008 0.00010 -0.00020 -0.00006 0.00004 0.00003 -0.00002 -0.00002 0.00004 0.00000 -0.00016 0.00003 0.00008 -0.00006 0.00005 -0.00008 -0.00001 0.00005 0.00003 -0.00003 -0.00008 0.00002 -0.00005 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 0.00007 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00007 0.00000 0.00007 -0.00002 0.00001 0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00004 -0.00017 0.00014 -0.00018 0.00005 0.00006 0.00007 0.00001 0.00000 -0.00005 -0.00003 0.00008 -0.00024 0.00003 0.00005 0.00011 0.00007 -0.00001 -0.00007 -0.00001 0.00008 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00008 -0.00002 -0.00004 0.00002 0.00005 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00051 0.00064 -0.00055 0.00018 0.00025 0.00021 0.00028 0.00434 0.00425 0.00437 0.00430 0.00421 0.00434 -0.00003 -0.00161 0.00119 0.00103 -0.00007 0.00142 0.00022 0.00170 -0.00062 0.00062 -0.00097 0.00027 0.00164 0.00178 0.00228 0.00183 0.00197 0.00246 -0.00033 0.00030 -0.00022 -0.00014 0.00049 -0.00003 -0.00062 0.00001 -0.00051 0.00190 0.00198 0.00124 0.00131 0.00195 0.00202 -0.00051 -0.00037 -0.00027 -0.00021 -0.00006 0.00004 -0.00055 -0.00040 -0.00031 -0.00121 -0.00120 -0.00132 -0.00151 -0.00150 -0.00162 -0.00118 -0.00118 -0.00130 -0.00027 -0.00021 -0.00025 -0.00025 -0.00020 -0.00024 -0.00016 -0.00011 -0.00015 -0.00017 0.00003 0.00000 0.00013 -0.00006 -0.00001 0.00004 0.00008 -0.00006 -0.00005 0.00008 0.00010 -0.00036 0.00007 0.00011 -0.00010 0.00008 -0.00021 0.00013 0.00020 0.00004 -0.00009 -0.00009 0.00002 -0.00013 0.00001 -0.00001 0.00000 0.00006 -0.00012 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00004 -0.00005 -0.00003 -0.00008 -0.00003 -0.00005 0.00003 0.00002 -0.00015 0.00011 0.00005 -0.00022 -0.00003 0.00025 0.00001 0.00005 0.00016 -0.00020 -0.00003 0.00012 -0.00009 0.00006 -0.00029 0.00024 -0.00032 -0.00021 0.00024 0.00036 -0.00039 0.00039 -0.00023 0.00003 0.00022 -0.00079 -0.00014 0.00016 -0.00004 0.00044 0.00040 -0.00020 -0.00002 0.00023 -0.00006 -0.00002 -0.00002 0.00013 0.00001 -0.00004 -0.00010 -0.00012 0.00003 -0.00013 0.00002 0.00032 0.00001 0.00006 -0.00018 0.00010 -0.00003 0.00003 -0.00020 0.00013 0.00007 -0.00006 -0.00003 0.00001 0.00010 0.00007 -0.00008 -0.00012 0.00006 0.00000 0.00003 -0.00003 0.00007 -0.00007 -0.00007 -0.00006 0.00011 0.00006 0.00004 0.00023 0.00006 0.00010 -0.00018 -0.00016 -0.00015 -0.00071 0.00046 -0.00010 -0.00091 -0.00049 -0.00151 -0.00109 -0.00185 -0.00022 -0.00116 0.00047 0.00170 -0.00037 0.00102 -0.00105 -0.00045 -0.00056 -0.00049 0.00023 0.00012 0.00019 0.00050 -0.00097 0.00045 -0.00102 -0.00101 0.00104 -0.00096 0.00109 0.00449 0.00443 0.00454 0.00445 0.00439 0.00451 -0.00016 -0.00166 0.00156 0.00115 -0.00026 0.00114 0.00026 0.00166 -0.00059 0.00095 -0.00125 0.00029 0.00142 0.00151 0.00199 0.00188 0.00198 0.00245 -0.00023 0.00038 -0.00011 -0.00001 0.00060 0.00011 -0.00046 0.00015 -0.00034 0.00175 0.00177 0.00110 0.00112 0.00178 0.00180 -0.00047 -0.00033 -0.00024 -0.00016 -0.00002 0.00007 -0.00050 -0.00035 -0.00026 -0.00122 -0.00121 -0.00133 -0.00152 -0.00151 -0.00163 -0.00120 -0.00119 -0.00131 -0.00020 -0.00015 -0.00019 -0.00019 -0.00014 -0.00018 -0.00011 -0.00006 -0.00010 2.84557 2.66453 2.40480 2.38886 2.35767 2.63719 2.61453 1.94967 2.62041 2.67717 2.78824 2.72028 2.69734 2.79845 2.62443 2.58418 2.65375 2.71368 2.84469 2.94311 2.08679 2.09331 2.88309 2.08474 2.08453 2.07784 2.08421 2.08416 2.89727 2.92685 2.09382 2.09340 2.08651 2.08421 2.07842 2.08277 2.08304 2.91765 2.09557 2.09553 2.09003 2.08915 2.08830 2.06746 1.87658 2.21508 2.19149 2.08845 2.10529 2.08944 2.21581 2.05642 2.01093 1.81913 1.83226 2.28418 2.16623 2.21631 2.11944 1.94743 1.94933 2.16740 2.16614 2.01231 1.87431 1.91329 1.89910 1.90794 1.84970 2.13752 2.20767 1.93796 1.98412 1.88095 1.92510 1.85810 1.91812 1.89398 2.13211 2.11305 2.03801 1.87835 1.92097 1.92034 1.92373 1.92475 1.89586 1.94212 1.92311 1.91079 1.90037 1.90902 1.87722 1.92381 1.88278 1.81642 1.95737 1.95072 1.92645 2.15395 1.93316 2.19607 1.87237 1.92059 1.92226 1.93087 1.92967 1.88842 1.95138 1.91662 1.90798 1.91503 1.90909 1.86154 1.93735 1.93320 1.94186 1.88020 1.88227 1.88665 1.85730 -0.28513 -2.33171 0.00295 -3.13635 0.00587 -3.10146 3.13993 0.03260 -0.00883 3.10683 3.14017 -0.02736 -3.13281 0.00669 0.00629 -3.13739 -3.13781 0.00932 0.00625 -3.12981 -3.13714 1.04922 -1.03944 0.00196 -2.09487 2.09966 3.11586 -0.01657 -0.01816 3.13259 -3.13971 -0.00358 -0.00552 3.13061 -0.01170 -2.11333 2.08944 3.13658 1.03495 -1.04547 3.13580 -0.00388 0.00776 -3.10792 -3.14104 -0.00125 -0.03074 3.10906 0.00298 3.13496 -3.09864 0.03334 0.36718 2.48687 -1.79434 -2.80352 -0.68383 1.31815 -1.29025 2.93794 0.87317 2.88669 0.83170 -1.23308 0.87408 -1.18091 3.03750 1.70354 -1.43569 -2.51149 0.63247 -0.46365 2.68031 3.05132 -1.13381 1.04028 0.94162 3.03967 -1.06942 -1.11955 0.97850 -3.13059 -3.13539 1.01780 -1.01886 -1.01239 3.14080 1.10413 1.03445 -1.09555 -3.13222 -1.06848 1.01943 3.11845 1.06243 -3.13284 -1.03383 3.09883 -1.09644 1.00257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000045 0.009377 0.001759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.261424e-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 R43 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 12 14 14 14 16 16 16 17 17 17 17 18 18 20 20 20 21 21 21 22 22 22 18 19 13 15 19 9 11 25 10 15 16 13 15 20 10 11 10 13 12 14 23 24 19 26 27 28 29 30 18 21 31 32 33 34 37 38 39 22 35 36 40 41 42 1.5059 1.41 1.2726 1.2641 1.2477 1.3955 1.3835 1.0317 1.3867 1.4167 1.4754 1.4395 1.4276 1.4808 1.3887 1.3675 1.4043 1.4361 1.5053 1.5573 1.1043 1.1078 1.5257 1.1032 1.1032 1.0995 1.1029 1.1029 1.5331 1.5489 1.108 1.1078 1.1041 1.1029 1.0999 1.1021 1.1023 1.5439 1.1089 1.1089 1.106 1.1055 1.1051 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 18 9 9 11 10 10 15 13 13 15 10 5 5 10 6 6 8 5 5 8 11 11 11 14 14 23 2 2 7 12 12 12 19 19 26 3 3 6 6 6 6 28 28 29 18 18 18 21 21 31 1 1 1 17 17 33 1 1 4 7 7 7 37 37 38 17 17 17 22 22 35 21 21 21 40 40 41 1 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 11 25 25 15 16 16 15 20 20 11 10 13 13 8 9 9 8 12 12 14 23 24 23 24 24 7 9 9 19 26 27 26 27 27 6 7 7 28 29 30 29 30 30 21 31 32 31 32 32 17 33 34 33 34 34 4 14 14 37 38 39 38 39 39 22 35 36 35 36 36 40 41 42 41 42 42 118.4583 107.5232 126.9131 125.5619 119.668 120.6185 119.7133 126.9689 117.8261 115.2037 104.2276 104.9779 130.8644 124.127 126.9867 121.4286 111.5844 111.6851 124.1995 124.0969 115.3154 107.4024 109.6097 108.7898 109.3394 105.9575 122.4839 126.4884 111.0246 113.7271 107.7785 110.2906 106.4637 109.8752 108.4938 122.1725 121.07 116.756 107.6248 110.0647 110.0287 110.214 110.2796 108.6271 111.2813 110.193 109.4789 108.8904 109.3775 107.5383 110.2256 107.8724 104.0835 112.143 111.7695 110.3761 123.4238 110.7544 125.8216 107.2823 110.0432 110.1368 110.6252 110.5577 108.2031 111.8126 109.8107 109.3189 109.7218 109.3843 106.6547 111.0057 110.7685 111.2638 107.7213 107.8427 108.0951 -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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 18 18 11 11 25 25 9 9 25 25 15 15 16 16 10 10 16 16 10 10 10 15 15 15 15 15 20 20 13 13 20 20 13 13 13 15 15 15 11 11 10 10 5 5 13 13 5 5 10 10 5 5 5 8 8 8 11 11 11 23 23 23 24 24 24 12 12 26 26 27 27 21 21 21 31 31 31 32 32 32 18 18 18 31 31 31 32 32 32 17 17 17 35 35 35 36 36 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 18 18 18 19 19 9 9 9 9 11 11 11 11 10 10 10 10 15 15 15 15 16 16 16 16 16 16 13 13 13 13 15 15 15 15 20 20 20 20 20 20 10 10 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 17 33 34 4 14 10 13 10 13 8 12 8 12 8 9 8 9 3 7 3 7 28 29 30 28 29 30 2 9 2 9 3 6 3 6 37 38 39 37 38 39 6 9 5 12 6 8 6 8 2 7 2 7 14 23 24 14 23 24 19 26 27 19 26 27 19 26 27 1 4 1 4 1 4 1 33 34 1 33 34 1 33 34 22 35 36 22 35 36 22 35 36 40 41 42 40 41 42 40 41 106.4023 -16.34 -133.6027 0.1796 -179.6902 0.3451 -177.6601 179.8785 1.8733 -0.4538 178.0364 180.0048 -1.505 -179.3909 0.3959 0.4271 -179.7862 -179.8807 0.5551 0.2997 -179.2645 -179.7189 60.1481 -59.5272 0.099 -120.034 120.2907 178.4971 -0.8938 -1.0664 179.5427 -179.8343 -0.265 -0.261 179.3083 -0.9276 -121.3386 119.4555 179.4578 59.0469 -60.159 179.6771 -0.1272 0.3552 -178.1368 -179.9539 -0.1371 -1.7762 178.0406 0.2047 179.5656 -177.4674 1.8936 20.9564 142.4005 -102.9216 -160.7378 -39.2938 75.3841 -73.9128 168.3098 50.0351 165.3957 47.6183 -70.6564 50.1072 -67.6701 174.0551 97.5055 -82.3605 -143.9604 36.1736 -26.6671 153.467 174.8549 -64.9439 59.6171 53.9602 174.1613 -61.2777 -64.1169 56.0842 -179.3548 -179.5746 58.3851 -58.3004 -57.9186 180.0411 63.3556 59.3379 -62.7024 -179.3879 -61.2078 58.4179 178.6848 60.8834 -179.4908 -59.2239 177.5558 -62.8184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 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 0 288.1741999999998 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8.594464 1.247657 3.190757 6.595376 6.817301 4.614234 4.559523 5.218430 3.266923 2.581702 5.504176 1.525715 7.336963 7.511952 3.456253 2.505876 0.000000 7.110758 2.824122 2.722693 8.855074 5.042690 3.748788 1.480835 5.605306 3.744867 4.226177 5.960949 7.436479 2.500986 8.016367 2.455857 4.956900 6.345849 7.361447 7.988411 0.000000 3.871064 4.588232 8.799140 4.857978 5.190138 7.820626 6.625630 7.208540 5.655891 6.872390 6.246165 6.618656 5.421374 6.128012 7.744125 9.136593 1.548883 2.544271 4.808229 7.017018 0.000000 5.052235 4.513365 8.330153 6.016834 5.689741 7.689997 6.292538 7.507691 5.815976 6.965757 6.774367 7.379029 5.331782 7.164123 7.417040 8.996705 2.561244 3.920218 5.952499 6.463878 1.543949 0.000000 4.314472 6.422432 7.483511 4.198388 3.340530 5.156767 6.538188 2.705013 4.308757 3.974827 2.116488 1.104262 5.719083 2.180013 6.377090 5.463495 6.177591 5.716552 3.500731 7.986947 7.705257 8.461791 0.000000 3.752624 6.151688 7.594208 3.078528 3.159098 5.323023 6.478077 2.960426 4.222198 4.084983 2.147627 1.107782 5.561530 2.189760 6.450286 5.772012 5.174236 4.879251 2.759111 7.884063 6.615301 7.310780 1.766124 0.000000 1.878226 3.069672 6.250695 3.629449 1.031679 4.513936 4.314914 3.262906 2.177466 3.227076 2.153781 2.858683 2.966481 2.754485 4.989977 5.709248 2.918877 2.884164 2.581619 5.458211 4.433108 5.142479 3.763257 3.444146 0.000000 3.252673 6.909616 9.216836 2.648085 4.075712 6.995751 7.780212 4.647854 5.416955 5.650236 3.492166 2.165967 6.625445 1.103187 8.002664 7.599725 5.533406 4.551078 2.121053 9.101520 6.923000 8.035032 2.403687 2.544400 3.852252 0.000000 2.476275 5.516440 8.088305 3.301470 2.948406 6.031462 6.492934 4.010160 4.226919 4.693348 2.790716 2.198569 5.299528 1.103153 6.861521 6.848778 4.854016 3.965931 2.165449 7.737979 6.312915 7.372993 2.591616 3.104134 2.642276 1.790538 0.000000 8.395117 6.104134 2.313067 9.296058 5.586857 2.090043 3.937667 4.045962 4.524299 3.368474 5.324488 6.577220 4.863739 7.876820 2.517191 1.099538 8.597046 9.269126 8.514334 4.845958 9.779672 9.501706 6.557655 6.845928 6.577810 8.676993 7.859773 0.000000 7.591439 6.156519 3.583193 8.389766 4.852716 2.123653 4.415205 2.965715 4.123205 2.796542 4.281471 5.350141 4.898994 6.661098 3.224375 1.102919 8.303555 8.688281 7.547107 5.626184 9.659712 9.667940 5.113534 5.747966 5.868747 7.351225 6.602296 1.806504 0.000000 7.524274 6.135439 3.588380 8.034244 4.847687 2.123176 4.409091 2.952111 4.121676 2.791822 4.268534 5.320383 4.888250 6.761069 3.225488 1.102887 7.862486 8.444408 7.396123 5.617269 9.123420 8.968483 5.302834 5.388699 5.863887 7.468668 6.959778 1.807199 1.791603 0.000000 2.698917 2.660744 6.961563 4.413093 3.195073 5.861794 4.724082 5.323816 3.576798 4.879792 4.423064 5.088980 3.392961 4.785941 5.829677 7.228262 1.107973 2.179642 3.849750 5.331875 2.176663 2.777445 6.112677 5.335967 2.490148 5.772444 4.784092 7.894182 7.669588 7.354108 0.000000 2.769604 4.037922 7.573610 3.436227 3.514832 6.204040 5.599757 5.270156 4.146286 5.144986 4.330542 4.679659 4.380200 4.508840 6.435895 7.383808 1.107787 2.170347 3.334187 6.393467 2.182848 2.796360 5.780256 4.553216 2.958980 5.351294 4.913147 8.138198 7.875577 7.240925 1.787325 0.000000 2.123073 5.628552 9.582702 2.361855 4.612221 7.977697 7.500473 6.513467 5.694393 6.715457 5.244276 4.976192 6.110658 4.040068 8.363372 9.118395 2.201303 1.104136 2.544480 8.336084 2.861158 4.286413 5.986717 4.968292 3.716056 4.544073 4.383831 9.995979 9.372730 9.021130 3.111319 2.514190 0.000000 2.071833 4.763286 9.157068 3.677043 4.433193 7.775015 6.913637 6.625674 5.348996 6.577012 5.388366 5.430712 5.487503 4.407007 7.958034 9.058438 2.195723 1.102921 3.239429 7.583402 2.812211 4.246489 6.377865 5.760394 3.409029 5.089225 4.295526 9.861361 9.268601 9.179520 2.551606 3.102032 1.812061 0.000000 4.197107 5.623850 9.699468 4.669558 5.840280 8.595737 7.584491 7.770528 6.452080 7.588305 6.745868 6.907308 6.370794 6.340321 8.627796 9.844860 2.189282 2.779009 4.897100 8.044556 1.108916 2.183801 8.000555 6.772137 5.067789 7.002661 6.656630 10.536687 10.356929 9.735287 3.096572 2.536728 2.646439 3.139166 0.000000 4.134230 4.735616 9.230556 5.410279 5.643254 8.347669 6.964509 7.796416 6.095794 7.404062 6.792993 7.174857 5.736337 6.522094 8.184950 9.723219 2.182935 2.770670 5.243384 7.235638 1.108926 2.179453 8.227370 7.305465 4.797611 7.309959 6.544357 10.345784 10.193782 9.813550 2.526519 3.096413 3.202286 2.582083 1.778844 0.000000 6.723039 2.277289 3.801302 8.599115 5.035976 4.510801 2.090515 6.025169 3.905852 4.704642 6.140572 7.549402 2.489564 7.928735 3.364333 5.835411 5.774590 6.806764 7.743893 1.099852 6.301128 5.757944 8.196009 8.016944 5.244383 9.029559 7.610887 5.841099 6.460668 6.452220 4.728505 5.979357 7.809061 6.918978 7.368864 6.403907 0.000000 7.829148 3.596887 2.677938 9.653163 5.684635 4.065274 2.127517 6.077901 4.371654 4.705710 6.530179 8.015145 3.235281 8.600789 2.729144 5.120082 7.268324 8.178791 8.710122 1.102146 7.973723 7.481881 8.455625 8.553417 6.138794 9.667888 8.220732 4.869154 5.666061 5.932200 6.218400 7.370566 9.189529 8.325738 9.021455 8.112901 1.810636 0.000000 7.760522 3.568086 2.697497 9.340908 5.677485 4.065865 2.128818 6.066786 4.370033 4.701197 6.516834 7.988930 3.224845 8.671951 2.738845 5.119195 6.761165 7.917644 8.574586 1.102309 7.318064 6.559821 8.564031 8.310177 6.131505 9.750103 8.503989 4.870875 5.939450 5.653791 5.827135 6.688972 8.828416 8.225094 8.302558 7.633011 1.810031 1.785735 0.000000 5.244413 4.796117 8.114797 5.883127 5.627377 7.410891 6.254265 7.204419 5.731249 6.724593 6.562438 7.149994 5.386415 7.116874 7.225994 8.618995 2.834367 4.253316 5.933575 6.534970 2.198025 1.106024 8.230763 6.937590 5.217986 7.963639 7.465855 9.126572 9.348098 8.470231 3.155017 2.616502 4.493954 4.816036 2.542506 3.106059 5.984803 7.606144 6.503577 0.000000 5.169789 3.679412 7.516779 6.468200 5.388656 7.087484 5.452179 7.198710 5.291163 6.481101 6.578210 7.379197 4.582637 7.252188 6.657716 8.446538 2.808375 4.230102 6.199179 5.478882 2.194658 1.105546 8.421107 7.431788 4.923716 8.209871 7.337479 8.873088 9.132896 8.528186 2.567390 3.140875 4.829857 4.457490 3.106952 2.546253 4.717643 6.473550 5.597032 1.786031 0.000000 5.992940 5.430038 9.219549 6.878507 6.783330 8.721261 7.213434 8.610173 6.888559 8.044625 7.875790 8.447926 6.320210 8.170224 8.369870 10.028871 3.527227 4.737992 6.898096 7.231181 2.200605 1.105123 9.536378 8.356831 6.206948 9.004838 8.372277 10.489377 10.726758 10.000365 3.789179 3.816651 4.992776 4.931608 2.535278 2.518847 6.463260 8.229342 7.264769 1.787069 1.789546 0.000000 0.3653188 0.1839391 0.1311184 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= 253 253 253 253 253 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 14878 NPrTT= 75988 LenC2= 12811 LenP2D= 39887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.13D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1063.59091654754 -1063.23195517150 0.358961376046 -1063.95050297165 -0.718547800157 -1064.06717742832 -0.116674456664 -1064.10088882990 -0.033711401584 -1064.10853804908 -0.007649219183 -1064.10935326801 -0.000815218924 -1064.10944266163 -0.000089393617 -1064.10945762837 -0.000014966746 -1064.10945681787 0.000000810501 -1064.10945481526 0.000002002608 -1064.10945776470 -0.000002949440 -1064.10945774691 0.000000017795 -1064.10945782804 -0.000000081134 -1064.10945783542 -0.000000007377 -1064.10945783570 -0.000000000284 -1064.10945783575 -0.000000000050 -1064.10945783577 -0.000000000015 -1064.10945784 18 1.059814133134e+03 -6.237953728861e+03 2.237247092839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.92134090e-01 6.05200826e-01 -4.17940900e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 7 7 7 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 -0.014133864 0.006451769 -0.010161337 0.028059087 -0.025959099 -0.071914819 -0.061124154 -0.020457260 0.019150070 0.059413996 -0.026505911 0.029001903 -0.017021886 -0.001361829 0.012738978 0.004962733 0.002648724 0.000992310 -0.004305494 0.001898860 0.004412796 0.003389147 -0.000844386 -0.004485623 -0.004621099 0.003265399 0.009247295 0.008326329 -0.006086399 -0.018276625 -0.014447027 -0.003478272 0.004186257 0.001547704 0.007062291 0.020915518 -0.021801344 0.024050121 0.061547851 0.007514097 0.020001210 -0.003230981 0.051946663 0.019471997 -0.013118774 -0.002020268 -0.000223802 0.001452149 -0.002199079 -0.002174131 -0.002986654 0.000364966 0.000022162 -0.006137278 -0.044438919 0.030842946 -0.019676624 -0.001279968 0.001388433 -0.002674166 0.001809541 -0.000638857 -0.001594651 -0.004152446 -0.005000715 -0.002548384 -0.001101876 -0.007741575 -0.005135557 -0.001295545 0.003460590 -0.004515758 0.007563503 0.003496947 -0.001216153 -0.002514876 -0.006751122 0.001455742 0.002969602 -0.005885437 0.003761869 0.004803567 -0.000414794 -0.005334238 0.000926910 -0.000647897 -0.000959344 0.000562428 0.000162097 -0.001412004 0.003704977 -0.001518531 -0.002820902 0.002835261 -0.000099263 0.000123842 -0.000826335 -0.000870884 -0.000374430 0.001211422 -0.006877537 -0.001755005 0.000867712 0.000192949 0.000473659 -0.000540882 0.001073135 -0.000030804 0.003053287 0.002147672 0.005296114 0.003132489 0.000682680 0.002774347 -0.000195592 -0.000388952 0.000798030 0.001277989 -0.001560413 0.006429342 -0.003612924 0.002671608 -0.000754237 0.001390169 -0.005504521 -0.003643723 0.071914819 0.015695478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1064.12801993482 -1064.12810963382 -0.000089699007 -1064.12808427478 0.000025359039 -1064.12808406117 0.000000213611 -1064.12808467692 -0.000000615749 -1064.12808516227 -0.000000485350 -1064.12808524390 -0.000000081633 -1064.12808525195 -0.000000008044 -1064.12808525250 -0.000000000555 -1064.12808525266 -0.000000000152 -1064.12808525265 0.000000000005 -1064.12808525 11 1.059226349475e+03 -6.198516644687e+03 2.217850005901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830119 -18.784968 -18.747646 -18.744124 -14.067400 -14.066917 -14.059671 -14.009665 -10.053125 -10.040999 -10.020899 -9.991270 -9.984931 -9.966175 -9.954048 -9.942864 -9.942470 -9.932079 -9.923204 -9.903977 -9.903089 -9.884461 -1.026594 -0.985642 -0.962858 -0.953134 -0.951122 -0.893526 -0.858496 -0.819554 -0.764829 -0.735585 -0.718398 -0.682048 -0.667376 -0.654196 -0.633779 -0.601213 -0.593242 -0.579141 -0.567739 -0.532664 -0.528843 -0.515015 -0.497152 -0.476935 -0.468594 -0.451324 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13240 0.85933 0.94576 0.90259 1.18963 1.13659 1.08961 0.41590 0.35773 0.28932 1.13252 0.85918 0.97017 0.87152 1.23074 1.11313 1.03131 0.43041 0.39469 0.25121 1.13251 0.85919 0.97185 0.85968 1.03146 1.11392 1.23751 0.25513 0.39334 0.41372 1.13255 0.85914 0.97913 0.85187 1.04619 1.15569 1.17167 0.24451 0.36656 0.40711 1.15917 0.83100 0.83227 0.76189 1.01538 1.06712 1.03589 0.21884 0.33240 0.19935 1.15913 0.83109 0.82148 0.70657 0.99868 1.10419 1.00005 0.09964 0.30253 0.13902 1.15926 0.83099 0.82720 0.71915 0.99750 1.08813 0.97896 0.14394 0.34179 0.13200 1.15978 0.83028 0.88389 0.76814 0.88788 0.93678 1.09419 -0.03157 0.24308 0.30009 1.17412 0.81405 0.74591 0.31943 0.83190 0.91014 0.91908 0.02170 0.14148 0.01476 1.17425 0.81404 0.76448 0.31459 0.84972 0.85438 0.89967 -0.01727 0.15456 0.12756 1.17442 0.81412 0.77461 0.32518 0.90393 0.82934 0.80235 -0.04860 0.13266 0.08514 1.17422 0.81422 0.72309 0.65954 0.87137 0.93065 0.88642 0.11144 0.20038 0.11963 1.17447 0.81392 0.78315 0.22940 0.83222 0.81524 0.86100 0.11191 0.15716 0.08976 1.17423 0.81420 0.72378 0.67207 0.92307 0.87629 0.89080 0.18140 0.13667 0.12243 1.17443 0.81437 0.78528 0.16407 0.85421 0.81553 0.83420 0.06782 0.14720 0.13917 1.17423 0.81436 0.73571 0.70932 0.97073 0.95643 0.76835 0.19737 0.19651 0.09248 1.17427 0.81423 0.72525 0.62296 0.91659 0.84949 0.90531 0.14941 0.04071 0.16794 1.17446 0.81409 0.74922 0.63371 0.94283 0.76203 0.86443 0.15130 0.05391 0.14114 1.17469 0.81393 0.80812 0.25645 0.82138 0.82697 0.77036 0.08001 0.09953 0.08457 1.17424 0.81434 0.73562 0.70185 0.89009 0.89116 0.91129 0.14129 0.17249 0.16828 1.17430 0.81430 0.72356 0.61517 0.90198 0.85401 0.89449 0.15207 0.05873 0.15870 1.17425 0.81437 0.72476 0.68877 0.90713 0.87869 0.91651 0.20191 0.16108 0.22092 0.50727 0.23445 0.50588 0.23356 0.46548 0.12973 0.50686 0.24114 0.50781 0.24346 0.50331 0.22505 0.50929 0.24474 0.50917 0.24416 0.50797 0.24630 0.51180 0.28154 0.50871 0.25085 0.51427 0.25867 0.51353 0.28844 0.51343 0.28962 0.50426 0.22962 0.50845 0.24046 0.50860 0.24167 0.51071 0.27869 0.50921 0.26160 0.51113 0.27229 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N N N 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 -0.318844 -0.284892 -0.268310 -0.214394 -0.453306 -0.162376 -0.218915 -0.072542 0.107416 0.064022 0.206847 -0.490952 0.131770 -0.514921 0.203719 -0.615474 -0.366163 -0.287131 0.263990 -0.600641 -0.347305 -0.688401 0.258276 0.260561 0.404797 0.252004 0.248736 0.271640 0.245974 0.246672 0.245730 0.206660 0.240434 0.227053 0.198023 0.196949 0.266114 0.251085 0.249733 0.210600 0.229187 0.216572 0.00000 1.09883702e+00 6.68885443e-01 -3.18890500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7930 1.7001 -0.8105 3.3687 -147.6187 -122.0538 -128.5900 -1.3977 -1.6319 4.2703 -14.8645 10.7004 4.1642 -1.3977 -1.6319 4.2703 -32.3899 88.7116 -56.3974 12.7412 43.5308 -77.6656 4.8102 25.1796 -23.0995 -3.7792 -6795.3202 -2170.0335 -2479.6382 -438.9601 1046.1617 -221.8789 -624.8339 779.1584 -658.1290 -1273.3468 -1346.2555 -803.8600 -85.7756 332.1045 -144.7511 0 -1064.1280853 8.735E-9 7.597E-5 -11.0514163,7.9554568,3.0959595,-1.0391577,-1.2133001,3.1748459 C01 [X(C14H20N4O4)] 1.098837 0.6688854 -0.3188905 @ 0.000063070 -0.000020941 -0.000021589 -0.000033098 0.000032931 0.000061273 -0.000137566 0.000091199 -0.000000739 -0.000183193 0.000054656 -0.000072567 -0.000003422 -0.000043610 -0.000021041 -0.000070146 0.000046289 -0.000019072 -0.000198145 0.000083493 0.000050153 0.000023070 0.000163181 -0.000086808 0.000112629 -0.000019654 -0.000155750 -0.000094361 -0.000115537 0.000030183 -0.000079314 -0.000010214 0.000122589 0.000071952 -0.000098563 0.000144719 0.000056859 0.000008240 0.000122816 0.000023491 0.000118238 -0.000271732 0.000408949 -0.000238543 -0.000103761 -0.000032635 0.000032828 0.000046146 -0.000021962 -0.000059982 0.000076867 0.000010631 0.000014995 0.000039543 0.000063910 -0.000067288 0.000143792 -0.000031502 0.000023276 -0.000086963 0.000015982 0.000040025 -0.000018913 -0.000018089 -0.000055712 0.000030385 -0.000060033 0.000014048 0.000010844 0.000031596 0.000004091 -0.000078616 0.000011462 0.000028845 -0.000032143 0.000018281 -0.000013127 0.000043641 -0.000001552 -0.000025903 0.000049260 -0.000000998 -0.000018650 -0.000006492 0.000014431 0.000001826 -0.000005525 0.000001076 -0.000001373 -0.000005196 -0.000013233 0.000020573 -0.000051949 0.000018795 -0.000001955 -0.000016647 -0.000007144 0.000006449 -0.000001630 -0.000019002 0.000018954 0.000015014 0.000004977 0.000002268 0.000000212 -0.000013112 -0.000010065 0.000021337 0.000033443 -0.000037245 0.000025269 0.000012196 -0.000000927 0.000038647 -0.000007644 -0.000020143 -0.000006091 0.000009494 0.000017846 -0.000025744 0.000023933 0.000003269 -0.000008128 -0.000004080 0.000031913 0.000024406 288.1741999999998 AuxInfo=1/0/N:22,16,20,21,17,12,14,18,11,19,9,10,13,15,5,8,6,7,4,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1,21.1/rA:42OO1O1O1NNNN2C3C3C3CC3CC3CCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s5s8;s11;s2s7s9;s12;s3s6s7;s6;;s1s17;s1s4s14;s7;s17;s21;s12;s12;s5;s14;s14;s16;s16;s16;s17;s17;s18;s18;s21;s21;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000225231 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H20N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1741999999998 0 1 AuxInfo=1/0/N:22,16,20,21,17,12,14,18,11,19,9,10,13,15,5,8,6,7,4,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1,21.1/rA:42OO1O1O1NNNN2C3C3C3CC3CC3CCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s5s8;s11;s2s7s9;s12;s3s6s7;s6;;s1s17;s1s4s14;s7;s17;s21;s12;s12;s5;s14;s14;s16;s16;s16;s17;s17;s18;s18;s21;s21;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5036.inp" -scrdir="/scratch/" chk=000225231-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 000225231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 (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| 0.000448 0.000095 0.057762 0.017219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.041439e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1857.3121949260 260 608 260 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1741999999998 AuxInfo=1/0/N:22,16,20,21,17,12,14,18,11,19,9,10,13,15,5,8,6,7,4,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1,21.1/rA:42OO1O1O1NNNN2C3C3C3CC3CC3CCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s5s8;s11;s2s7s9;s12;s3s6s7;s6;;s1s17;s1s4s14;s7;s17;s21;s12;s12;s5;s14;s14;s16;s16;s16;s17;s17;s18;s18;s21;s21;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.448623 0.000000 8.107128 4.723335 0.000000 2.341525 6.397321 9.442108 0.000000 2.816993 3.106113 5.442924 4.189577 0.000000 6.354721 4.204922 2.347779 7.440600 3.549381 0.000000 6.095742 2.378880 2.344854 7.706446 3.737254 2.421989 0.000000 4.792211 4.727079 4.823215 5.425181 2.276525 2.483678 4.124532 0.000000 4.045897 2.419809 4.083967 5.500986 1.395547 2.434264 2.370198 2.309836 0.000000 5.030156 3.695808 3.589172 6.093494 2.220918 1.386692 2.746690 1.388731 1.404266 0.000000 3.471846 4.405925 5.758216 4.157639 1.383531 3.531250 4.530915 1.367543 2.241517 2.175379 0.000000 3.360828 5.652350 7.226300 3.313861 2.553657 4.946515 6.023545 2.538508 3.695148 3.638174 1.505274 0.000000 4.689575 1.272569 3.696187 6.418842 2.575381 2.933282 1.439459 3.681370 1.436130 2.509442 3.654544 5.062420 0.000000 2.416718 5.809029 8.245143 2.472374 2.996358 6.085922 6.715456 3.860700 4.357571 4.714141 2.587634 1.557319 5.532730 0.000000 6.849646 3.713481 1.264058 8.203559 4.180549 1.416724 1.427560 3.744764 2.820368 2.423805 4.559640 6.048095 2.565452 7.011542 0.000000 7.481283 5.680198 2.829031 8.289769 4.691524 1.475428 3.784402 2.977995 3.785496 2.486745 4.290495 5.496571 4.408592 6.825358 2.501226 0.000000 2.492916 3.743984 7.836103 3.734855 3.694457 6.582488 5.680266 5.741825 4.326204 5.514403 4.720177 5.099030 4.362722 4.665518 6.688554 7.867313 0.000000 1.505904 4.602759 8.717284 2.828982 3.850177 7.209323 6.564263 5.936811 4.844036 5.978739 4.697807 4.697375 5.150186 3.832166 7.500659 8.431886 1.533141 0.000000 1.409990 5.515767 8.594464 1.247657 3.190757 6.595377 6.817301 4.614234 4.559522 5.218430 3.266923 2.581702 5.504175 1.525716 7.336962 7.511952 3.456253 2.505876 0.000000 7.110758 2.824121 2.722694 8.855073 5.042690 3.748788 1.480835 5.605306 3.744866 4.226178 5.960949 7.436479 2.500986 8.016367 2.455856 4.956899 6.345849 7.361446 7.988410 0.000000 3.871064 4.588232 8.799140 4.857979 5.190138 7.820626 6.625630 7.208540 5.655891 6.872390 6.246164 6.618656 5.421373 6.128013 7.744124 9.136593 1.548884 2.544271 4.808229 7.017018 0.000000 5.052236 4.513365 8.330154 6.016835 5.689742 7.689998 6.292539 7.507691 5.815976 6.965757 6.774367 7.379029 5.331782 7.164123 7.417039 8.996704 2.561244 3.920218 5.952498 6.463878 1.543949 0.000000 4.314473 6.422433 7.483512 4.198388 3.340530 5.156768 6.538188 2.705013 4.308757 3.974827 2.116488 1.104263 5.719083 2.180013 6.377090 5.463496 6.177591 5.716552 3.500731 7.986948 7.705257 8.461791 0.000000 3.752625 6.151689 7.594209 3.078527 3.159099 5.323024 6.478078 2.960427 4.222199 4.084984 2.147628 1.107782 5.561530 2.189760 6.450286 5.772013 5.174236 4.879251 2.759111 7.884063 6.615301 7.310780 1.766124 0.000000 1.878226 3.069673 6.250696 3.629448 1.031679 4.513936 4.314915 3.262906 2.177466 3.227077 2.153781 2.858683 2.966481 2.754485 4.989977 5.709248 2.918877 2.884164 2.581619 5.458211 4.433108 5.142480 3.763257 3.444146 0.000000 3.252673 6.909616 9.216837 2.648085 4.075712 6.995752 7.780212 4.647855 5.416955 5.650236 3.492166 2.165967 6.625444 1.103187 8.002664 7.599725 5.533406 4.551078 2.121053 9.101520 6.923000 8.035032 2.403687 2.544401 3.852252 0.000000 2.476275 5.516440 8.088305 3.301470 2.948406 6.031462 6.492934 4.010159 4.226918 4.693348 2.790716 2.198569 5.299528 1.103153 6.861521 6.848777 4.854016 3.965931 2.165449 7.737979 6.312915 7.372993 2.591616 3.104134 2.642275 1.790537 0.000000 8.395117 6.104134 2.313067 9.296057 5.586857 2.090042 3.937666 4.045962 4.524299 3.368474 5.324488 6.577220 4.863740 7.876821 2.517192 1.099538 8.597045 9.269125 8.514333 4.845958 9.779672 9.501706 6.557655 6.845928 6.577810 8.676993 7.859773 0.000000 7.591439 6.156519 3.583193 8.389766 4.852716 2.123652 4.415205 2.965715 4.123205 2.796542 4.281471 5.350142 4.898995 6.661098 3.224375 1.102919 8.303555 8.688281 7.547107 5.626184 9.659712 9.667940 5.113535 5.747967 5.868747 7.351225 6.602296 1.806504 0.000000 7.524274 6.135439 3.588380 8.034243 4.847686 2.123175 4.409091 2.952111 4.121676 2.791821 4.268534 5.320384 4.888251 6.761069 3.225488 1.102887 7.862486 8.444408 7.396123 5.617269 9.123420 8.968483 5.302834 5.388699 5.863887 7.468669 6.959777 1.807199 1.791603 0.000000 2.698917 2.660744 6.961563 4.413094 3.195073 5.861795 4.724082 5.323816 3.576798 4.879792 4.423063 5.088980 3.392960 4.785941 5.829677 7.228261 1.107973 2.179641 3.849750 5.331874 2.176663 2.777445 6.112677 5.335967 2.490147 5.772444 4.784092 7.894181 7.669588 7.354108 0.000000 2.769604 4.037922 7.573611 3.436228 3.514833 6.204041 5.599757 5.270157 4.146286 5.144986 4.330542 4.679660 4.380199 4.508841 6.435895 7.383808 1.107786 2.170347 3.334187 6.393466 2.182847 2.796360 5.780257 4.553217 2.958980 5.351295 4.913148 8.138197 7.875578 7.240926 1.787325 0.000000 2.123072 5.628553 9.582703 2.361855 4.612221 7.977698 7.500474 6.513467 5.694393 6.715458 5.244276 4.976192 6.110657 4.040068 8.363372 9.118394 2.201303 1.104137 2.544480 8.336084 2.861159 4.286413 5.986717 4.968292 3.716056 4.544073 4.383831 9.995978 9.372730 9.021130 3.111319 2.514191 0.000000 2.071833 4.763286 9.157068 3.677044 4.433193 7.775015 6.913638 6.625674 5.348996 6.577012 5.388365 5.430712 5.487503 4.407007 7.958034 9.058437 2.195724 1.102922 3.239429 7.583402 2.812211 4.246490 6.377866 5.760395 3.409029 5.089225 4.295526 9.861360 9.268601 9.179520 2.551606 3.102032 1.812062 0.000000 4.197107 5.623851 9.699469 4.669559 5.840281 8.595738 7.584492 7.770528 6.452080 7.588306 6.745868 6.907309 6.370793 6.340322 8.627795 9.844860 2.189283 2.779010 4.897100 8.044555 1.108916 2.183801 8.000556 6.772137 5.067789 7.002662 6.656631 10.536687 10.356929 9.735287 3.096572 2.536728 2.646440 3.139167 0.000000 4.134231 4.735617 9.230556 5.410279 5.643255 8.347669 6.964509 7.796417 6.095794 7.404063 6.792993 7.174858 5.736337 6.522094 8.184950 9.723219 2.182936 2.770670 5.243384 7.235638 1.108926 2.179453 8.227371 7.305466 4.797611 7.309959 6.544357 10.345784 10.193782 9.813551 2.526519 3.096412 3.202286 2.582084 1.778844 0.000000 6.723040 2.277289 3.801303 8.599116 5.035976 4.510802 2.090516 6.025169 3.905852 4.704643 6.140572 7.549402 2.489565 7.928736 3.364333 5.835410 5.774590 6.806764 7.743893 1.099852 6.301128 5.757945 8.196010 8.016945 5.244384 9.029560 7.610887 5.841100 6.460669 6.452221 4.728506 5.979357 7.809062 6.918978 7.368864 6.403907 0.000000 7.829149 3.596887 2.677938 9.653163 5.684635 4.065274 2.127517 6.077901 4.371654 4.705711 6.530179 8.015146 3.235282 8.600789 2.729144 5.120082 7.268324 8.178791 8.710122 1.102146 7.973723 7.481881 8.455626 8.553418 6.138795 9.667888 8.220732 4.869155 5.666062 5.932201 6.218400 7.370565 9.189529 8.325738 9.021455 8.112901 1.810635 0.000000 7.760522 3.568085 2.697496 9.340908 5.677485 4.065865 2.128818 6.066786 4.370033 4.701197 6.516834 7.988930 3.224845 8.671952 2.738844 5.119194 6.761165 7.917643 8.574585 1.102309 7.318064 6.559821 8.564031 8.310177 6.131505 9.750103 8.503989 4.870875 5.939450 5.653791 5.827135 6.688971 8.828416 8.225094 8.302557 7.633011 1.810032 1.785736 0.000000 5.244413 4.796117 8.114797 5.883128 5.627377 7.410891 6.254265 7.204419 5.731249 6.724594 6.562437 7.149994 5.386414 7.116875 7.225993 8.618994 2.834368 4.253316 5.933575 6.534970 2.198026 1.106024 8.230763 6.937590 5.217986 7.963639 7.465855 9.126571 9.348098 8.470231 3.155018 2.616501 4.493954 4.816036 2.542506 3.106059 5.984803 7.606144 6.503576 0.000000 5.169789 3.679412 7.516779 6.468200 5.388656 7.087484 5.452179 7.198709 5.291163 6.481102 6.578209 7.379197 4.582637 7.252188 6.657716 8.446537 2.808375 4.230102 6.199179 5.478882 2.194658 1.105546 8.421107 7.431788 4.923716 8.209871 7.337479 8.873088 9.132896 8.528187 2.567391 3.140875 4.829857 4.457490 3.106952 2.546253 4.717643 6.473550 5.597032 1.786031 0.000000 5.992941 5.430038 9.219550 6.878507 6.783331 8.721262 7.213435 8.610173 6.888559 8.044626 7.875790 8.447927 6.320210 8.170225 8.369870 10.028871 3.527227 4.737992 6.898096 7.231180 2.200605 1.105123 9.536379 8.356831 6.206948 9.004838 8.372278 10.489377 10.726758 10.000366 3.789179 3.816650 4.992777 4.931609 2.535278 2.518847 6.463260 8.229342 7.264769 1.787070 1.789546 0.000000 C14H20N4O4 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 0 288.1741999999998 AuxInfo=1/0/N:22,16,20,21,17,12,14,18,11,19,9,10,13,15,5,8,6,7,4,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1,21.1/rA:42OO1O1O1NNNN2C3C3C3CC3CC3CCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6s8s9;s5s8;s11;s2s7s9;s12;s3s6s7;s6;;s1s17;s1s4s14;s7;s17;s21;s12;s12;s5;s14;s14;s16;s16;s16;s17;s17;s18;s18;s21;s21;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3653188 0.1839391 0.1311184 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= 14878 NPrTT= 75988 LenC2= 12811 LenP2D= 39887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.13D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1063.59694313568 -1063.06967203439 0.527271101291 -1063.80785554808 -0.738183513692 -1064.11179542245 -0.303939874363 -1064.12050791905 -0.008712496603 -1064.12758987089 -0.007081951843 -1064.12796259111 -0.000372720212 -1064.12810972911 -0.000147138008 -1064.12814904777 -0.000039318654 -1064.12815513785 -0.000006090083 -1064.12799854435 0.000156593499 -1064.12799757010 0.000000974249 -1064.12799929326 -0.000001723156 -1064.12799937628 -0.000000083021 -1064.12799945342 -0.000000077140 -1064.12799945796 -0.000000004540 -1064.12799945821 -0.000000000250 -1064.12799945825 -0.000000000040 -1064.12799945830 -0.000000000048 -1064.12799946 19 1.059226766661e+03 -6.198517357295e+03 2.217850396250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541490. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.07D+02 1.03D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.94D+02 2.69D+00. 126 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 5.07D-01 5.66D-02. 126 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.97D-04 1.57D-03. 83 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 4.31D-08 1.69D-05. 12 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 5.33D-12 2.33D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.32D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 601 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.721 13.900 223.628 8.100 -16.794 126.314 401.760 12.292 405.888 19.726 -68.729 235.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4096.399S 2017-12-10T08:53:00.000+01:00 -18.83010 -18.78495 -18.74765 -18.74412 -14.06739 -14.06691 -14.05967 -14.00966 -10.05311 -10.04099 -10.02091 -9.99126 -9.98493 -9.96618 -9.95404 -9.94285 -9.94247 -9.93208 -9.92320 -9.90398 -9.90309 -9.88446 -1.02659 -0.98564 -0.96285 -0.95313 -0.95112 -0.89352 -0.85850 -0.81955 -0.76482 -0.73559 -0.71840 -0.68205 -0.66737 -0.65420 -0.63378 -0.60121 -0.59324 -0.57914 -0.56774 -0.53266 -0.52884 -0.51501 -0.49715 -0.47693 -0.46859 -0.45132 -0.44800 -0.43923 -0.42384 -0.42026 -0.41661 -0.41070 -0.40567 -0.40370 -0.39490 -0.38745 -0.37985 -0.37127 -0.36634 -0.36004 -0.35405 -0.35282 -0.34839 -0.34626 -0.34413 -0.34031 -0.33472 -0.31618 -0.31263 -0.30092 -0.29376 -0.29004 -0.27373 -0.25198 -0.25007 -0.24864 -0.23731 -0.23254 -0.21456 -0.19785 -0.07538 -0.06958 -0.02841 -0.01254 0.02404 0.06064 0.06687 0.07414 0.08018 0.08162 0.08626 0.09078 0.09970 0.10012 0.10442 0.11336 0.12355 0.13026 0.13158 0.13356 0.14207 0.14240 0.15069 0.15341 0.16416 0.16445 0.16743 0.17016 0.17129 0.17555 0.17797 0.17857 0.18332 0.18631 0.18929 0.19073 0.20018 0.20485 0.20636 0.21260 0.22583 0.23294 0.23785 0.24720 0.24817 0.25665 0.26182 0.26279 0.26703 0.27334 0.27741 0.28184 0.29281 0.29866 0.30575 0.30870 0.30900 0.31506 0.32004 0.33179 0.33768 0.34147 0.34910 0.35297 0.35627 0.36020 0.37151 0.37979 0.38981 0.39213 0.40887 0.41282 0.41662 0.42473 0.43308 0.43843 0.44164 0.45587 0.45900 0.47231 0.47655 0.48199 0.48356 0.49249 0.51269 0.52805 0.53495 0.53809 0.54820 0.58090 0.59672 0.61376 0.61964 0.63423 0.64169 0.66809 0.69122 0.70414 0.71893 0.73634 0.76464 0.77133 0.78148 0.78901 0.80747 0.81040 0.81688 0.82635 0.83681 0.85766 0.86536 0.87279 0.88427 0.89013 0.91096 0.92513 0.93527 0.95025 0.95639 0.95845 0.98432 0.99539 1.00659 1.01508 1.02495 1.05468 1.06334 1.06715 1.07829 1.08292 1.08536 1.10763 1.11129 1.11799 1.12488 1.13577 1.14697 1.15817 1.17541 1.18970 1.20747 1.23386 1.24284 1.27575 1.28890 1.31303 1.37010 1.41039 1.41958 1.44728 1.45697 1.52059 1.65344 1.67843 1.71106 1.74091 22.32810 22.39323 22.40553 22.46701 22.47332 22.55344 22.55893 22.56933 22.57359 22.59860 22.63131 22.63567 22.66140 22.70033 31.46894 31.48979 31.50045 31.56420 41.48139 41.51307 41.55160 41.56830 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N N N 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 -0.318931 -0.284804 -0.268352 -0.214493 -0.453560 -0.162381 -0.218681 -0.072611 0.107669 0.063924 0.207148 -0.491183 0.131399 -0.514760 0.203779 -0.615406 -0.366136 -0.287176 0.264270 -0.600554 -0.347382 -0.688303 0.258277 0.260590 0.404773 0.251964 0.248652 0.271592 0.245960 0.246651 0.245742 0.206623 0.240473 0.227020 0.198042 0.196957 0.266127 0.251064 0.249712 0.210579 0.229168 0.216559 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 O O O O N N N N C C C C C C C C C C C C C C -0.318931 -0.284804 -0.268352 -0.214493 -0.048787 -0.162381 -0.218681 -0.072611 0.107669 0.063924 0.207148 0.027684 0.131399 -0.014143 0.203779 0.148797 0.086228 0.180317 0.264270 0.166350 0.047617 -0.031998 0.00000 -1.14880558e+00 -5.77990479e-01 -3.20251218e-01 2.33720988e+02 1.39002906e+01 2.23627952e+02 8.09965609e+00 -1.67944326e+01 1.26314490e+02 -8.0620 -4.3021 0.0004 0.0006 0.0009 5.7302 21.1655 24.7463 39.1216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0685 24.6126 39.0665 45.8434 66.4502 77.2387 84.6907 92.9952 110.6288 112.7149 115.7024 121.0968 137.4919 163.7230 193.0111 211.9660 226.1431 236.3952 278.0751 281.8852 299.6775 308.3185 320.3263 349.3364 370.2586 377.3512 395.3971 416.1224 455.0182 470.3668 488.8099 519.7921 585.1984 633.3211 666.3260 672.0022 687.5662 704.0179 710.7209 745.2874 751.7022 763.5114 768.2745 814.3919 865.9343 881.1412 903.9952 924.9570 930.9138 949.2255 962.7164 973.7900 1003.0590 1026.8141 1032.5964 1043.5599 1074.0153 1097.2746 1112.1739 1118.3734 1130.1220 1132.0882 1163.8971 1183.5162 1195.5605 1223.1474 1226.3378 1235.2993 1254.0651 1271.8112 1278.5359 1286.2621 1301.1658 1306.7714 1320.6424 1324.1638 1346.1683 1368.7896 1381.2607 1388.3008 1394.5628 1418.2955 1428.6190 1456.8977 1457.3005 1461.3958 1469.0945 1473.1851 1474.2869 1476.4142 1479.1418 1479.7602 1481.9168 1487.7822 1493.3259 1535.3947 1577.7984 1613.7047 1653.7558 1660.6225 2968.5868 2978.0775 2981.0144 2995.2871 3007.3923 3011.8069 3012.7706 3027.6431 3030.7990 3043.9913 3061.6564 3074.9767 3079.7223 3096.3839 3099.9389 3103.6667 3104.7848 3137.1543 3139.6732 3363.2818 4.8962 3.8612 7.6998 3.6303 3.4130 2.3951 3.4169 1.1030 2.7012 2.1052 2.0552 1.9471 4.1996 3.7248 5.7961 3.5507 1.2409 3.4167 3.2233 3.3756 3.7912 3.9697 3.8099 4.9268 5.5971 5.9561 6.5413 3.0581 4.6832 4.5674 7.3452 5.6442 4.4816 5.7565 6.0018 6.8160 5.1957 9.3397 4.7014 11.2492 1.1020 2.8148 4.6076 1.3689 1.9518 1.4457 1.7655 3.2900 4.4266 1.2291 3.3756 3.4675 2.7709 3.2597 3.7543 3.0033 2.5223 2.9900 3.1427 2.4912 1.3009 1.3022 1.6928 1.2465 3.3024 1.6361 2.0201 1.5145 3.0405 2.8096 1.3475 1.1793 1.1356 1.7919 2.0421 1.5137 1.4196 1.4158 4.2629 2.6953 1.2097 1.3083 1.3243 1.4030 1.1545 1.0938 1.3805 1.0477 1.0618 1.0416 1.0698 1.0422 1.0670 1.6087 1.0926 3.4334 7.6793 10.4340 10.2477 9.0010 1.0587 1.0364 1.0591 1.0654 1.0336 1.0328 1.1007 1.0568 1.0604 1.1046 1.0945 1.1004 1.1003 1.1025 1.1041 1.1021 1.1095 1.1025 1.1011 1.0881 0.0013 0.0014 0.0069 0.0045 0.0089 0.0084 0.0144 0.0056 0.0195 0.0158 0.0162 0.0168 0.0468 0.0588 0.1272 0.0940 0.0374 0.1125 0.1468 0.1580 0.2006 0.2223 0.2303 0.3542 0.4521 0.4997 0.6025 0.3120 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