Gaussian 09 GINC-KIMIK2020 CBGUSER 000222367 EM64L-G09RevD.01 30-Nov-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 156.09779999999995 0 1 AuxInfo=1/0/N:12,10,7,5,6,8,9,11,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,11.1/rA:28OO1NNCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s1s6;s4s7;s2s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30467.inp" -scrdir="/scratch/" chk=000222367.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 000222367 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 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 8 9 11 5 6 7 10 11 25 8 13 14 9 15 16 10 17 18 19 20 21 22 23 24 12 26 27 28 1.4416 1.4432 1.219 1.5007 1.5011 1.4982 1.48 1.3996 1.0113 1.5378 1.1103 1.1111 1.536 1.1117 1.1117 1.5459 1.1101 1.1116 1.1037 1.1044 1.1041 1.1039 1.1173 1.112 1.5041 1.1031 1.0975 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 10 10 11 3 3 3 8 8 13 3 3 3 9 9 15 3 3 3 10 10 17 1 1 1 5 5 19 1 1 1 6 6 21 4 4 4 7 7 23 2 2 4 11 11 11 26 26 27 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 9 6 7 7 11 25 25 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 4 12 12 26 27 28 27 28 28 112.2888 109.647 110.9589 110.9158 120.816 117.0129 121.8725 108.3856 108.5039 112.9841 109.6884 109.7281 107.5124 108.5847 112.9148 108.5002 109.8511 110.0178 106.9408 107.3409 109.6514 113.6624 109.7201 110.0076 106.44 110.6435 102.4454 108.9756 112.2214 111.6764 110.4718 110.5489 108.9297 102.3819 111.8389 112.2598 110.45 110.7045 109.1664 109.4508 110.0744 110.3949 106.967 120.9585 124.0105 115.0225 109.6423 112.4087 112.5089 106.8644 106.9664 108.1535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 11 25 25 25 10 10 25 25 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 2 2 2 4 4 4 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 5 19 20 6 21 22 8 13 14 8 13 14 9 15 16 9 15 16 10 17 18 10 17 18 7 23 24 7 23 24 2 12 2 12 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 4 23 24 4 23 24 4 23 24 26 27 28 26 27 28 -58.4664 -178.2684 64.6904 58.3304 -64.9371 178.0975 -59.3919 -178.4449 62.4358 177.7425 58.6895 -60.4298 59.4331 -62.6459 178.9928 -177.6758 60.2452 -58.116 -155.1646 -36.0304 82.9542 82.7059 -158.1599 -39.1754 94.2548 -27.067 -143.8359 -79.5845 159.0937 42.3247 2.5619 -178.4565 176.0975 -4.9208 58.1508 171.8967 -63.4274 176.4541 -69.8 54.8759 -65.6516 48.0943 172.7702 -57.9871 63.5779 -171.6197 65.9392 -172.4958 -47.6934 -176.5935 -55.0286 69.7739 176.4081 -62.8078 55.0543 57.3181 178.1022 -64.0357 -59.4559 61.3282 179.1903 0.8563 119.5656 -118.0445 -178.0902 -59.3809 63.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5024 LenP2D= 17004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.83D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00186 0.00352 0.00577 0.00727 0.00781 0.01022 0.01182 0.01670 0.01780 0.03086 0.03693 0.04073 0.04359 0.04714 0.05068 0.05151 0.05320 0.05395 0.05462 0.05646 0.06217 0.06389 0.07227 0.07473 0.08512 0.08622 0.08841 0.09141 0.09292 0.09490 0.10837 0.11608 0.11907 0.12373 0.12644 0.13307 0.14977 0.15228 0.16002 0.16096 0.16318 0.16561 0.18219 0.21363 0.21770 0.22058 0.23566 0.24238 0.25644 0.27581 0.28357 0.28996 0.30675 0.31635 0.31775 0.32026 0.32188 0.32381 0.32431 0.32459 0.32537 0.32565 0.32829 0.33039 0.33219 0.33246 0.33265 0.33395 0.33961 0.34054 0.34489 0.35143 0.38214 0.40559 0.45632 0.46610 0.85459 RFO step: Lambda=-8.90710551D-09. 1 2 3 0.00188449 0.00000365 0.00000000 0.00000345 0.00000005 0.00000005 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 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 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 2.78166 2.78470 2.39699 2.80771 2.81206 2.79754 2.77947 2.62603 1.92954 2.90696 2.09158 2.11508 2.90407 2.11439 2.08791 2.92857 2.09281 2.11035 2.08389 2.10082 2.10016 2.08331 2.08419 2.08733 2.89053 2.07772 2.08930 2.08965 1.91301 1.91957 1.98237 1.97145 2.12732 2.07609 2.07925 1.91436 1.90308 1.95133 1.90777 1.90063 1.88611 1.91790 1.93739 1.91550 1.90574 1.90860 1.87812 1.93843 1.88911 1.96247 1.90361 1.89731 1.87100 1.94113 1.84184 1.91453 1.94134 1.90854 1.91555 1.94114 1.91400 1.84039 1.91130 1.94030 1.91564 1.96396 1.86339 1.91845 1.91770 1.90783 1.89085 2.12837 2.14930 2.00550 1.89765 1.94163 1.94058 1.89891 1.89781 1.88640 -1.01073 -3.11796 1.10284 1.00636 -1.11033 3.11143 -1.01220 -3.10074 1.09799 3.04217 0.95362 -1.13084 1.01002 -1.09985 3.10944 -3.03831 1.13501 -0.93888 -2.67556 -0.58632 1.47712 1.40596 -2.78799 -0.72454 1.64468 -0.46055 -2.50783 -1.46195 2.71600 0.66873 0.01219 -3.13622 3.11876 -0.02965 1.02128 3.06889 -1.09580 3.10695 -1.12862 0.98987 -1.11926 0.92835 3.04685 -1.01299 1.10527 -3.05813 1.11583 -3.04910 -0.92932 -3.11659 -0.99832 1.12146 -3.07740 -1.00368 1.06911 1.12522 -3.08424 -1.01146 -0.90942 1.16430 -3.04610 0.00907 2.09990 -2.07975 -3.12561 -1.03478 1.06875 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00000 0.00009 0.00006 0.00003 0.00007 -0.00007 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00013 -0.00025 -0.00004 -0.00011 -0.00002 0.00014 0.00003 -0.00003 -0.00005 0.00000 0.00007 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00005 0.00007 -0.00002 0.00002 -0.00008 -0.00003 0.00005 0.00002 -0.00004 0.00000 -0.00003 0.00005 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00002 -0.00012 0.00017 -0.00014 0.00002 0.00006 0.00001 -0.00004 -0.00009 0.00013 -0.00007 0.00000 0.00014 -0.00006 0.00002 -0.00003 0.00006 0.00012 0.00014 -0.00001 -0.00006 -0.00006 -0.00007 -0.00007 0.00001 0.00030 0.00030 0.00038 0.00009 0.00006 0.00009 -0.00038 -0.00042 -0.00038 -0.00062 -0.00069 -0.00063 -0.00019 -0.00026 -0.00021 -0.00184 -0.00191 -0.00195 -0.00236 -0.00243 -0.00246 -0.00022 -0.00033 0.00029 0.00019 0.00003 -0.00003 -0.00002 0.00001 -0.00005 -0.00004 0.00002 -0.00004 -0.00003 -0.00011 -0.00009 -0.00006 -0.00008 -0.00005 -0.00002 -0.00013 -0.00010 -0.00007 0.00000 0.00015 0.00021 0.00003 0.00018 0.00024 0.00004 0.00019 0.00025 -0.00140 -0.00152 -0.00146 -0.00129 -0.00141 -0.00136 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00004 0.00000 0.00001 -0.00007 0.00007 -0.00004 0.00004 -0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 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0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00015 0.00020 -0.00015 0.00002 0.00006 0.00003 -0.00007 -0.00005 0.00012 -0.00006 -0.00006 0.00021 -0.00010 0.00006 -0.00005 0.00010 0.00012 0.00015 -0.00004 -0.00007 -0.00007 -0.00006 -0.00008 0.00001 0.00033 0.00031 0.00040 0.00010 0.00006 0.00010 -0.00039 -0.00043 -0.00039 -0.00064 -0.00072 -0.00064 -0.00021 -0.00029 -0.00021 -0.00219 -0.00226 -0.00232 -0.00300 -0.00307 -0.00313 -0.00038 -0.00055 0.00044 0.00026 -0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00004 -0.00001 -0.00003 -0.00003 -0.00011 -0.00009 -0.00008 -0.00007 -0.00006 -0.00004 -0.00012 -0.00010 -0.00009 -0.00007 0.00010 0.00018 -0.00004 0.00013 0.00021 -0.00003 0.00014 0.00022 -0.00282 -0.00301 -0.00298 -0.00264 -0.00284 -0.00280 2.78169 2.78471 2.39700 2.80781 2.81211 2.79756 2.77956 2.62595 1.92952 2.90691 2.09160 2.11506 2.90405 2.11437 2.08792 2.92855 2.09280 2.11034 2.08389 2.10081 2.10016 2.08331 2.08419 2.08731 2.89048 2.07773 2.08930 2.08964 1.91301 1.91946 1.98212 1.97139 2.12718 2.07608 2.07942 1.91441 1.90304 1.95127 1.90778 1.90069 1.88609 1.91790 1.93741 1.91551 1.90576 1.90860 1.87807 1.93851 1.88909 1.96248 1.90351 1.89726 1.87106 1.94115 1.84183 1.91451 1.94132 1.90858 1.91554 1.94115 1.91400 1.84037 1.91132 1.94027 1.91566 1.96381 1.86359 1.91830 1.91773 1.90789 1.89087 2.12829 2.14925 2.00562 1.89759 1.94157 1.94079 1.89882 1.89787 1.88636 -1.01063 -3.11784 1.10299 1.00632 -1.11040 3.11136 -1.01225 -3.10082 1.09800 3.04250 0.95393 -1.13044 1.01012 -1.09979 3.10954 -3.03870 1.13458 -0.93928 -2.67619 -0.58704 1.47648 1.40576 -2.78828 -0.72476 1.64249 -0.46281 -2.51015 -1.46495 2.71293 0.66559 0.01181 -3.13677 3.11920 -0.02939 1.02126 3.06886 -1.09583 3.10692 -1.12866 0.98983 -1.11927 0.92832 3.04682 -1.01310 1.10518 -3.05821 1.11575 -3.04915 -0.92936 -3.11671 -0.99843 1.12137 -3.07747 -1.00358 1.06929 1.12518 -3.08411 -1.01125 -0.90945 1.16444 -3.04588 0.00626 2.09689 -2.08272 -3.12825 -1.03762 1.06595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.009769 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.063431e-08 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 8 9 11 5 6 7 10 11 25 8 13 14 9 15 16 10 17 18 19 20 21 22 23 24 12 26 27 28 1.472 1.4736 1.2684 1.4858 1.4881 1.4804 1.4708 1.3896 1.0211 1.5383 1.1068 1.1193 1.5368 1.1189 1.1049 1.5497 1.1075 1.1167 1.1027 1.1117 1.1114 1.1024 1.1029 1.1046 1.5296 1.0995 1.1056 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 6 10 10 11 3 3 3 8 8 13 3 3 3 9 9 15 3 3 3 10 10 17 1 1 1 5 5 19 1 1 1 6 6 21 4 4 4 7 7 23 2 2 4 11 11 11 26 26 27 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 9 6 7 7 11 25 25 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 4 12 12 26 27 28 27 28 28 109.6073 109.9834 113.5816 112.9559 121.8864 118.9514 119.1324 109.685 109.0383 111.8028 109.307 108.8983 108.066 109.8877 111.0042 109.75 109.1908 109.3548 107.6084 111.0638 108.2378 112.4413 109.0688 108.7079 107.2005 111.2188 105.5297 109.6943 111.2308 109.3515 109.7529 111.2191 109.6642 105.4465 109.5092 111.171 109.7583 112.5268 106.7645 109.9194 109.8763 109.3105 108.3376 121.9464 123.1458 114.9066 108.7274 111.2474 111.1873 108.7996 108.7363 108.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 11 25 25 25 10 10 25 25 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 2 2 2 4 4 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 8 8 8 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 5 19 20 6 21 22 8 13 14 8 13 14 9 15 16 9 15 16 10 17 18 10 17 18 7 23 24 7 23 24 2 12 2 12 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 4 23 24 4 23 24 4 23 24 26 27 28 26 27 -57.9108 -178.6458 63.1881 57.6599 -63.6171 178.2718 -57.9945 -177.6593 62.9099 174.3033 54.6385 -64.7923 57.8698 -63.0166 178.1578 -174.0821 65.0316 -53.7941 -153.2981 -33.5938 84.6329 80.5556 -159.7401 -41.5134 94.2334 -26.3876 -143.6878 -83.7636 155.6155 38.3152 0.6984 -179.6922 178.6918 -1.6988 58.515 175.8347 -62.7846 178.0152 -64.6651 56.7156 -64.129 53.1907 174.5714 -58.0401 63.3275 -175.2182 63.9321 -174.7003 -53.246 -178.5672 -57.1997 64.2547 -176.322 -57.5064 61.2554 64.4705 -176.714 -57.9522 -52.1062 66.7094 -174.5289 0.5199 120.3156 -119.1608 -179.0842 -59.2885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:12,10,7,5,6,8,9,11,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,11.1/rA:28OO1NNCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s1s6;s4s7;s2s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.002238 0.000000 2.857914 4.629139 0.000000 6.585040 2.280393 3.773901 0.000000 2.450739 5.885874 1.500696 4.904604 0.000000 2.449173 4.580934 1.501149 4.456546 2.453652 0.000000 4.262776 3.548782 1.498211 2.489544 2.470869 2.470602 0.000000 1.441558 7.043963 2.464309 6.176152 1.537826 2.868767 3.811310 0.000000 1.443234 6.023158 2.466265 5.835375 2.872386 1.536000 3.811592 2.395659 0.000000 5.215592 2.794436 2.452547 1.479985 3.758135 3.137301 1.545875 4.868686 4.419351 0.000000 7.309231 1.219049 4.658874 1.399565 5.830524 4.990528 3.364586 7.107589 6.452925 2.504267 0.000000 8.715186 2.408197 6.010113 2.449841 7.059557 6.446422 4.613909 8.420219 7.925140 3.839565 1.504059 0.000000 3.403638 6.239603 2.131319 4.881591 1.110316 3.412123 2.691139 2.179041 3.862672 3.898253 5.965538 7.057226 0.000000 2.759019 5.963415 2.188372 5.229539 1.111148 2.767101 2.773910 2.180175 3.320576 4.253608 5.974385 7.137336 1.791629 0.000000 2.761209 4.577819 2.188354 4.779347 2.768161 1.111704 2.771272 3.320717 2.180571 3.675122 5.094914 6.485181 3.783951 2.618350 0.000000 3.406931 3.905224 2.132702 4.066155 3.413345 1.111708 2.686550 3.863272 2.182715 2.788289 4.450286 5.949501 4.243646 3.782373 1.786622 0.000000 4.772145 4.233783 2.143745 2.723586 2.547021 3.402430 1.110116 4.012462 4.590367 2.186367 3.765663 4.759326 2.311530 2.818581 3.654984 3.757332 0.000000 4.557101 3.160526 2.194811 2.745486 2.967606 2.634589 1.111626 4.327905 4.111903 2.191198 3.175124 4.379594 3.359638 2.858244 2.482589 2.832049 1.779484 0.000000 1.995509 7.965176 3.442530 7.076587 2.206106 3.827333 4.658921 1.103715 3.283408 5.842947 8.003504 9.261427 2.612440 2.478050 4.074154 4.876187 4.704052 5.078934 0.000000 2.081623 7.333938 2.761474 6.281590 2.199829 3.307691 4.139566 1.104400 2.682335 4.922789 7.329583 8.646987 2.508617 3.108588 4.023833 4.110496 4.313202 4.864898 1.813981 0.000000 2.082303 6.319906 2.767414 5.937035 3.314801 2.200053 4.144042 2.683960 1.104148 4.464084 6.673235 8.149263 4.112521 4.026719 3.109818 2.516063 4.880790 4.669361 3.640381 2.496127 0.000000 1.996182 6.419595 3.444126 6.576752 3.829138 2.205102 4.658287 3.282470 1.103894 5.213980 7.018304 8.501731 4.874625 4.071054 2.477036 2.616833 5.513547 4.768874 3.990263 3.639775 1.813682 0.000000 5.146057 2.434095 2.723966 2.127120 4.189690 2.846326 2.196343 5.102449 4.100411 1.117342 2.621527 4.094022 4.574555 4.649065 3.392924 2.136792 3.113503 2.544676 6.136920 5.168987 4.141194 4.722192 0.000000 5.311737 3.747119 2.662353 2.126729 3.885439 3.551106 2.196453 4.811175 4.553146 1.112006 3.342146 4.531838 3.854281 4.615711 4.316889 3.248896 2.559581 3.115770 5.806504 4.619711 4.343546 5.449344 1.791698 0.000000 7.088206 3.190461 4.230471 1.011337 5.174461 5.152356 2.934498 6.489559 6.472536 2.138408 2.115743 2.620373 4.930554 5.533373 5.508243 4.885786 2.780308 3.322022 7.326711 6.535471 6.522444 7.301250 3.003452 2.418393 0.000000 9.314331 2.556944 6.733974 3.377394 7.814477 6.973151 5.379407 9.152423 8.462227 4.642416 2.143486 1.103127 7.915027 7.808686 6.902798 6.405509 5.638158 4.982703 9.995862 9.437963 8.745400 8.924502 4.691757 5.416392 3.691280 0.000000 9.300435 3.137620 6.524366 2.765730 7.616230 7.055713 5.180860 8.933578 8.472028 4.186486 2.173736 1.097468 7.523117 7.820759 7.234467 6.503394 5.261662 5.145157 9.808921 9.037689 8.566627 9.100773 4.480236 4.645867 2.703438 1.767417 0.000000 8.853330 3.130533 6.141792 2.792513 6.997257 6.720616 4.663907 8.445503 8.222612 4.192290 2.174350 1.096672 6.892349 6.976614 6.676375 6.390915 4.588746 4.371341 9.193869 8.738632 8.518558 8.849799 4.652800 4.892944 2.700094 1.767945 1.776823 0.000000 2.6898770 0.3429245 0.3198712 -9.93486 -9.93379 -9.92925 -9.92216 -9.92074 -9.91804 -9.89763 -0.96694 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-0.01224 -0.00808 0.00018 -0.00838 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13234 0.85942 0.94563 0.88276 1.17923 0.98412 1.27026 0.39401 0.16638 0.42203 1.13243 0.85928 0.97004 0.83361 1.25940 1.09125 1.06594 0.40150 0.23527 0.38736 1.15953 0.83076 0.83883 0.78170 0.88738 0.92757 1.15806 0.07615 0.07765 0.36710 1.15918 0.83120 0.82446 0.69791 0.98050 0.97320 1.15374 0.17425 0.11759 0.44682 1.17434 0.81419 0.73462 0.61041 0.84813 0.89600 0.88690 0.06314 0.16697 0.15902 1.17433 0.81419 0.73406 0.61612 0.90098 0.79810 0.93587 0.08507 0.08384 0.19234 1.17438 0.81416 0.73729 0.61750 0.79318 0.93843 0.88845 0.01811 0.18977 0.15036 1.17439 0.81415 0.74696 0.59786 0.91081 0.73254 0.95589 0.13305 0.06659 0.18721 1.17439 0.81416 0.74699 0.60084 0.82499 0.88727 0.88736 0.08260 0.15795 0.15107 1.17435 0.81423 0.73261 0.63226 0.75918 0.96795 0.89450 0.03518 0.24587 0.13905 1.17452 0.81422 0.79623 0.20338 0.89273 0.85248 0.75662 0.07777 0.05576 0.14558 1.17416 0.81430 0.72611 0.70817 0.88504 0.94496 0.92564 0.16216 0.25772 0.20432 0.51307 0.27998 0.51249 0.28999 0.51142 0.28557 0.51244 0.27675 0.51513 0.29144 0.51257 0.26462 0.51600 0.27218 0.51538 0.29060 0.51554 0.28885 0.51559 0.26977 0.50508 0.24461 0.50997 0.25772 0.50290 0.20456 0.50444 0.23536 0.50840 0.25257 0.50896 0.25588 1.9551 3.9833 0.1894 4.4413 -76.4437 -73.4829 -72.4813 7.9482 1.7999 2.9840 -2.3077 0.6531 1.6546 7.9482 1.7999 2.9840 108.8671 23.3727 -25.4450 -19.9694 47.6966 -6.9255 0.8937 2.4880 -10.8681 -3.5807 -3759.2529 -473.9565 -229.6349 87.9617 -34.9204 158.8879 -20.0952 -79.0859 -28.3939 -694.2999 -644.7031 -116.3390 9.5550 -34.1565 33.4692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,10,7,5,6,8,9,11,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,11.1/rA:28OO1NNCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s1s6;s4s7;s2s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.977970 0.000000 2.906480 4.609280 0.000000 6.656988 2.324939 3.807616 0.000000 2.484391 5.898674 1.485774 4.958958 0.000000 2.484432 4.505840 1.488080 4.458441 2.435792 0.000000 4.319547 3.600820 1.480396 2.512284 2.481726 2.474744 0.000000 1.471993 7.026373 2.472580 6.226010 1.538295 2.866907 3.819650 0.000000 1.473600 5.920640 2.476266 5.841507 2.869691 1.536765 3.816332 2.407084 0.000000 5.306179 2.843019 2.498472 1.470833 3.793468 3.189256 1.549733 4.906520 4.463793 0.000000 7.330057 1.268434 4.654381 1.389634 5.861173 4.945982 3.394559 7.120528 6.398281 2.500756 0.000000 8.775083 2.463796 6.043329 2.461931 7.137706 6.429687 4.675631 8.481827 7.902962 3.853567 1.529601 0.000000 3.431915 6.286992 2.122600 4.956918 1.106818 3.394433 2.690992 2.171927 3.860498 3.922696 6.025368 7.173371 0.000000 2.767386 5.995247 2.166918 5.294696 1.119251 2.742312 2.817513 2.175863 3.304719 4.308962 6.024390 7.231409 1.801697 0.000000 2.769710 4.538082 2.158673 4.792014 2.731721 1.118885 2.798371 3.299703 2.178068 3.747622 5.076288 6.483721 3.746326 2.561392 0.000000 3.431074 3.791341 2.132206 4.055491 3.398038 1.104875 2.685663 3.860277 2.169757 2.849745 4.378013 5.900716 4.233357 3.757389 1.794601 0.000000 4.803961 4.353275 2.108139 2.800268 2.537232 3.388735 1.107466 3.992298 4.575426 2.179353 3.867282 4.907083 2.288665 2.857896 3.659976 3.747443 0.000000 4.630486 3.186742 2.168154 2.703199 2.985319 2.647720 1.116747 4.354418 4.132693 2.181512 3.158440 4.380951 3.359707 2.906421 2.524255 2.826143 1.790269 0.000000 2.062041 7.965492 3.438946 7.113314 2.193394 3.850702 4.659184 1.102745 3.334705 5.863351 8.021196 9.326475 2.556415 2.482784 4.087486 4.892976 4.661445 5.113301 0.000000 2.122642 7.263232 2.740341 6.282590 2.176139 3.277267 4.088903 1.111705 2.681917 4.899430 7.288711 8.658618 2.480632 3.095500 3.987035 4.078376 4.232770 4.837655 1.811235 0.000000 2.123395 6.172473 2.750903 5.897805 3.287501 2.176580 4.092950 2.685350 1.111359 4.450166 6.570271 8.082287 4.084005 3.997553 3.097950 2.484432 4.808895 4.639625 3.671477 2.478690 0.000000 2.062095 6.240604 3.441103 6.530053 3.849562 2.191060 4.651547 3.333237 1.102440 5.222321 6.900356 8.409799 4.891092 4.086669 2.485130 2.550986 5.498742 4.784150 4.112722 3.669860 1.810763 0.000000 5.207288 2.438761 2.735054 2.077389 4.192827 2.889645 2.186390 5.104880 4.118197 1.102904 2.576931 4.069569 4.562784 4.682253 3.484207 2.200281 3.093098 2.557083 6.138349 5.101127 4.088573 4.702630 0.000000 5.452410 3.795423 2.756476 2.119063 3.936409 3.656906 2.180337 4.882320 4.666023 1.104566 3.332883 4.532671 3.877969 4.676531 4.422113 3.382789 2.491618 3.093226 5.837889 4.636097 4.408805 5.527032 1.789696 0.000000 7.254858 3.227406 4.350681 1.021068 5.326721 5.225196 3.019463 6.641857 6.563333 2.158679 2.086911 2.579146 5.112052 5.689326 5.578171 4.934809 2.931897 3.320472 7.458253 6.643493 6.570280 7.336535 2.974102 2.429605 0.000000 9.324879 2.576251 6.730844 3.374545 7.859027 6.914946 5.423666 9.173576 8.388863 4.645380 2.151385 1.099482 8.001724 7.871004 6.864866 6.311033 5.772690 4.976309 10.029638 9.408483 8.628443 8.774082 4.658781 5.410187 3.643740 0.000000 9.357578 3.190447 6.554059 2.766145 7.684182 7.037943 5.219767 8.986690 8.448543 4.175412 2.188098 1.105609 7.627707 7.906036 7.234422 6.460164 5.377943 5.128343 9.858020 9.038621 8.494841 9.005880 4.429100 4.619277 2.634270 1.792961 0.000000 8.916172 3.183893 6.163405 2.779134 7.074291 6.695428 4.710934 8.510849 8.202501 4.182091 2.187484 1.105797 7.009203 7.068864 6.657634 6.332792 4.730822 4.348161 9.261534 8.758208 8.457004 8.769746 4.613326 4.863054 2.639646 1.792404 1.790006 0.000000 2.6120950 0.3419687 0.3176087 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5020 LenP2D= 16978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.02D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -573.394771700955 -573.363225136493 0.031546564462 -573.548195447646 -0.184970311152 -573.575102802856 -0.026907355211 -573.635759638264 -0.060656835407 -573.637785505297 -0.002025867033 -573.638002778455 -0.000217273158 -573.638023493642 -0.000020715187 -573.638024376147 -0.000000882505 -573.638150121834 -0.000125745688 -573.638150215961 -0.000000094126 -573.638150211300 0.000000004660 -573.638150220822 -0.000000009522 -573.638150221835 -0.000000001013 -573.638150221937 -0.000000000103 -573.638150221954 -0.000000000017 -573.638150222 16 5.711794226552e+02 -2.799195278686e+03 9.244465705332e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.69191604e-01 1.56715343e+00 7.45099834e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015625235 -0.007640281 0.008469296 -0.022401901 -0.066598163 0.002197757 0.000800138 -0.000246265 0.019640425 -0.007245161 -0.010994232 -0.003969554 0.000201309 0.005619491 -0.010581879 0.004268763 0.001050310 -0.012965497 -0.004655976 0.001476880 -0.013433605 -0.003811394 0.005730942 0.008709661 0.000129820 -0.010383657 0.002227808 0.006960661 -0.000989168 -0.000797408 0.009627969 0.061038367 -0.007175763 0.016273038 -0.003879539 0.005924397 -0.000355793 -0.001963625 -0.000622754 -0.000164366 -0.003354857 0.002580660 -0.000976904 0.001746505 0.003986885 -0.003603006 0.001381912 0.001574670 -0.002071914 -0.000628545 -0.002955394 -0.000883298 -0.002774229 0.000331356 0.002997041 0.006865109 -0.000820620 0.003167418 0.005277182 -0.002669592 0.004580162 -0.000529692 -0.004776137 0.005801297 -0.002493392 -0.004185550 0.004891905 0.008157537 0.004637361 -0.000677138 -0.000907609 0.005408702 0.006333860 0.006541427 0.000761363 -0.002615043 -0.000379051 -0.000645564 0.000760497 0.003792944 -0.004320161 -0.001706749 0.005083696 0.003469136 0.066598163 0.011695926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.647030524856 -573.647045123824 -0.000014598968 -573.647045058936 0.000000064888 -573.647045164706 -0.000000105770 -573.647045188927 -0.000000024221 -573.647045191072 -0.000000002145 -573.647045191115 -0.000000000043 -573.647045191115 0.000000000000 -573.647045191 8 5.708854670382e+02 -2.791448089296e+03 9.207375614916e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755024 -18.728862 -14.026508 -13.994624 -10.000156 -9.937041 -9.935263 -9.931398 -9.923814 -9.922535 -9.918026 -9.902845 -0.941574 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1.033425 1.048224 1.057597 1.076111 1.098692 1.114580 1.122128 1.131881 1.140086 1.144660 1.190480 1.216430 1.240503 1.269860 1.293241 1.430388 1.484801 1.535164 1.679545 1.711681 22.397010 22.461753 22.537581 22.552756 22.598271 22.609478 22.638855 22.653173 31.464512 31.531399 41.526374 41.552387 29.118355 29.117926 22.046315 22.049559 15.959351 15.958518 15.958537 15.958256 15.958055 15.957690 15.957379 15.955190 2.452271 2.389789 1.959938 1.984930 1.507693 1.506701 1.530285 1.654386 1.537126 1.574180 1.561090 1.322046 1.227983 1.282155 1.336771 1.280103 1.263192 1.279725 1.088330 1.254275 1.225155 1.386872 1.251604 1.381884 1.412868 2.074658 1.301305 1.230315 1.475584 1.408676 2.038584 2.006812 2.256333 2.313266 1.690715 2.122625 1.405431 1.763878 1.133868 1.182399 1.264068 1.288448 1.355514 1.591191 1.321148 1.275049 1.140487 1.218301 1.236696 1.364870 1.314437 1.433039 1.275759 1.165716 1.358730 1.470332 1.454524 1.372600 1.049504 1.420474 1.747836 1.406028 1.569093 1.367189 1.359066 1.350032 1.802172 1.437593 1.946034 1.645946 1.898812 1.860946 1.915063 1.924977 1.386864 2.115368 2.187403 1.580021 2.937014 2.495725 1.916850 2.388823 2.103074 1.913444 2.317857 3.140231 2.061792 2.188717 2.158507 2.118822 2.237774 2.183109 2.527070 2.588656 2.587250 2.746690 2.873143 2.587319 2.735591 2.799797 2.931067 2.843060 2.903416 3.005946 2.827574 2.808851 3.043475 2.937130 2.586504 2.541497 2.718673 2.542291 2.790328 2.603854 2.744354 2.607894 2.793297 2.666996 2.772448 2.660611 2.744048 2.622242 3.268160 3.521259 3.120535 3.694158 4.956036 5.164829 57.406542 57.402751 57.409961 57.412421 57.374817 57.386549 57.383855 57.390032 80.074250 80.072596 105.847451 105.846344 5.708854670382D+02 PT1540S 2017-11-30T20:32:39.000+01:00 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 O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.236177 -0.236074 -0.104718 -0.358867 -0.353730 -0.334906 -0.321632 -0.319458 -0.327612 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75502 -18.72886 -14.02651 -13.99462 -10.00016 -9.93704 -9.93526 -9.93140 -9.92381 -9.92254 -9.91803 -9.90285 -0.94157 -0.92836 -0.84673 -0.83430 -0.69945 -0.69525 -0.66302 -0.61438 -0.58423 -0.55658 -0.53237 -0.50148 -0.46056 -0.44512 -0.42603 -0.41755 -0.41512 -0.40754 -0.40054 -0.38461 -0.37194 -0.36227 -0.35072 -0.34522 -0.34288 -0.33607 -0.31937 -0.31165 -0.30936 -0.29390 -0.25385 -0.21782 -0.19939 -0.19906 -0.16952 -0.02025 0.04331 0.05540 0.08153 0.09366 0.09864 0.10277 0.10591 0.12010 0.12855 0.13467 0.13803 0.14026 0.14851 0.15702 0.16099 0.16578 0.17403 0.17847 0.18330 0.19085 0.19590 0.20392 0.20975 0.21787 0.22136 0.22959 0.24431 0.25228 0.25454 0.25795 0.29341 0.30401 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13243 0.85935 0.95010 0.90144 1.15827 0.96989 1.27217 0.38813 0.18419 0.43159 1.13252 0.85921 0.97285 0.85803 1.25248 1.06303 1.06149 0.41598 0.25795 0.40221 1.15939 0.83092 0.82951 0.75017 0.89355 0.93283 1.18428 0.06245 0.07180 0.38152 1.15918 0.83121 0.82527 0.69267 0.98225 0.97309 1.15334 0.16214 0.11980 0.44324 1.17434 0.81421 0.73478 0.60627 0.84483 0.89860 0.88942 0.05802 0.16588 0.16398 1.17432 0.81420 0.73403 0.61281 0.90345 0.80024 0.93462 0.08747 0.08230 0.19674 1.17436 0.81419 0.73681 0.61385 0.79741 0.93844 0.88910 0.01217 0.18057 0.15542 1.17441 0.81415 0.74464 0.61022 0.90654 0.72776 0.95127 0.13239 0.07193 0.17884 1.17441 0.81415 0.74471 0.61287 0.80689 0.89482 0.88451 0.07593 0.16210 0.14830 1.17432 0.81423 0.73395 0.62520 0.76050 0.97850 0.89601 0.02797 0.24637 0.13775 1.17460 0.81425 0.79525 0.23038 0.88295 0.83910 0.74335 0.08245 0.04827 0.15786 1.17419 0.81432 0.72540 0.71617 0.87296 0.94485 0.91920 0.15863 0.26011 0.19963 0.51432 0.27851 0.50968 0.29759 0.50910 0.29230 0.51443 0.26842 0.51649 0.29252 0.51094 0.27291 0.51584 0.27152 0.51199 0.29722 0.51217 0.29584 0.51564 0.26843 0.50990 0.23721 0.51321 0.25686 0.49834 0.20329 0.50531 0.22998 0.50572 0.26124 0.50576 0.26305 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 O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.247563 -0.275745 -0.096415 -0.342178 -0.350303 -0.340181 -0.312331 -0.312148 -0.318693 -0.394791 0.231539 -0.785450 0.207167 0.192731 0.198601 0.217144 0.190996 0.216151 0.212641 0.190793 0.191989 0.215932 0.252888 0.229923 0.298363 0.264710 0.233040 0.231190 0.00000 8.82279726e-01 1.73068757e+00 2.77555813e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2425 4.3990 0.0071 4.9376 -76.5593 -73.5843 -72.8522 7.8267 1.6526 2.7993 -2.2274 0.7476 1.4798 7.8267 1.6526 2.7993 119.1261 26.3484 -26.6352 -20.3318 52.6937 -7.1893 2.0135 2.9634 -11.2877 -4.8493 -3805.0644 -490.8517 -225.4704 73.9374 -30.9477 162.1761 -17.7301 -69.2872 -26.8583 -697.2255 -651.0040 -118.6717 8.6587 -28.9381 34.3466 0 -573.6470452 6.418E-9 9.566E-6 -1.6560152,0.5558464,1.1001688,5.8189903,1.2286362,2.0812198 C01 [X(C8H16N2O2)] 0.8822797 1.7306876 0.0027756 @ -0.000010359 -0.000013380 -0.000004635 0.000012355 0.000014307 -0.000007636 0.000010126 -0.000008799 -0.000001432 0.000011134 0.000002084 0.000046441 -0.000015679 -0.000006894 0.000001043 -0.000003311 0.000013442 -0.000001846 -0.000020130 -0.000000934 -0.000007133 0.000010558 0.000019473 -0.000005977 0.000009940 -0.000004136 -0.000019467 -0.000008409 -0.000000710 -0.000007583 -0.000001254 -0.000018232 -0.000000959 -0.000026255 0.000003481 0.000014825 0.000002492 -0.000000754 0.000002473 -0.000002383 -0.000003098 -0.000003733 0.000000970 -0.000005619 -0.000008685 0.000006019 0.000000025 -0.000006445 0.000000438 -0.000000587 0.000004339 0.000000325 -0.000005006 0.000002047 -0.000000958 -0.000003608 -0.000003876 -0.000000856 -0.000000226 -0.000002228 0.000004403 0.000002111 -0.000007567 0.000004326 -0.000000076 -0.000010904 0.000007866 0.000006208 0.000000844 0.000001987 0.000003994 0.000003728 -0.000007074 0.000005573 -0.000000960 -0.000000116 -0.000002324 0.000011212 0.000008915 -0.000002926 0.000009206 0.000004927 0.000006612 0.000004909 156.09779999999995 AuxInfo=1/0/N:12,10,7,5,6,8,9,11,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,11.1/rA:28OO1NNCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s1s6;s4s7;s2s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000222367 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:12,10,7,5,6,8,9,11,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,11.1/rA:28OO1NNCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s1s6;s4s7;s2s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10298.inp" -scrdir="/scratch/" chk=000222367-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 000222367 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 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000099 0.000035 0.099258 0.032523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.055909e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 726.1780114658 152 352 152 47 47 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 28 28 28 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 0 156.09779999999995 AuxInfo=1/0/N:12,10,7,5,6,8,9,11,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,11.1/rA:28OO1NNCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s1s6;s4s7;s2s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.977971 0.000000 2.906480 4.609280 0.000000 6.656989 2.324939 3.807617 0.000000 2.484391 5.898674 1.485773 4.958958 0.000000 2.484432 4.505841 1.488080 4.458441 2.435792 0.000000 4.319548 3.600821 1.480397 2.512284 2.481726 2.474744 0.000000 1.471994 7.026373 2.472579 6.226010 1.538295 2.866906 3.819650 0.000000 1.473600 5.920640 2.476265 5.841507 2.869690 1.536764 3.816332 2.407083 0.000000 5.306179 2.843020 2.498473 1.470833 3.793467 3.189257 1.549734 4.906519 4.463793 0.000000 7.330057 1.268434 4.654381 1.389634 5.861172 4.945983 3.394559 7.120528 6.398281 2.500756 0.000000 8.775083 2.463796 6.043329 2.461931 7.137705 6.429687 4.675630 8.481826 7.902961 3.853567 1.529600 0.000000 3.431915 6.286993 2.122601 4.956919 1.106819 3.394433 2.690992 2.171927 3.860498 3.922696 6.025369 7.173371 0.000000 2.767386 5.995247 2.166918 5.294697 1.119252 2.742313 2.817513 2.175863 3.304718 4.308963 6.024390 7.231408 1.801697 0.000000 2.769710 4.538083 2.158673 4.792014 2.731721 1.118885 2.798371 3.299702 2.178067 3.747623 5.076288 6.483721 3.746326 2.561392 0.000000 3.431075 3.791341 2.132206 4.055491 3.398038 1.104875 2.685664 3.860277 2.169757 2.849745 4.378012 5.900715 4.233358 3.757390 1.794601 0.000000 4.803962 4.353276 2.108140 2.800269 2.537231 3.388735 1.107466 3.992298 4.575425 2.179354 3.867283 4.907083 2.288665 2.857896 3.659977 3.747443 0.000000 4.630486 3.186743 2.168154 2.703199 2.985318 2.647720 1.116746 4.354417 4.132692 2.181512 3.158440 4.380951 3.359706 2.906421 2.524255 2.826143 1.790269 0.000000 2.062040 7.965493 3.438945 7.113314 2.193394 3.850702 4.659185 1.102745 3.334705 5.863351 8.021196 9.326475 2.556415 2.482785 4.087486 4.892976 4.661445 5.113301 0.000000 2.122642 7.263233 2.740341 6.282591 2.176140 3.277267 4.088904 1.111705 2.681918 4.899431 7.288712 8.658619 2.480633 3.095501 3.987036 4.078377 4.232770 4.837655 1.811235 0.000000 2.123395 6.172474 2.750903 5.897805 3.287500 2.176579 4.092951 2.685350 1.111359 4.450166 6.570271 8.082287 4.084005 3.997553 3.097950 2.484432 4.808895 4.639625 3.671477 2.478690 0.000000 2.062095 6.240605 3.441103 6.530054 3.849563 2.191060 4.651548 3.333237 1.102441 5.222322 6.900357 8.409799 4.891093 4.086669 2.485130 2.550987 5.498743 4.784151 4.112722 3.669861 1.810763 0.000000 5.207289 2.438762 2.735055 2.077389 4.192826 2.889645 2.186390 5.104880 4.118196 1.102904 2.576931 4.069569 4.562784 4.682253 3.484207 2.200281 3.093098 2.557083 6.138349 5.101127 4.088572 4.702631 0.000000 5.452410 3.795423 2.756476 2.119063 3.936408 3.656906 2.180337 4.882319 4.666022 1.104565 3.332883 4.532671 3.877969 4.676531 4.422112 3.382789 2.491618 3.093225 5.837889 4.636097 4.408804 5.527032 1.789695 0.000000 7.254858 3.227406 4.350681 1.021068 5.326720 5.225196 3.019463 6.641857 6.563332 2.158678 2.086912 2.579146 5.112051 5.689326 5.578171 4.934809 2.931897 3.320471 7.458253 6.643493 6.570279 7.336535 2.974101 2.429605 0.000000 9.324879 2.576250 6.730845 3.374544 7.859026 6.914946 5.423666 9.173576 8.388862 4.645380 2.151384 1.099483 8.001724 7.871004 6.864866 6.311032 5.772690 4.976309 10.029638 9.408483 8.628443 8.774082 4.658781 5.410187 3.643740 0.000000 9.357579 3.190447 6.554059 2.766144 7.684182 7.037943 5.219767 8.986690 8.448542 4.175412 2.188098 1.105610 7.627707 7.906037 7.234422 6.460164 5.377943 5.128343 9.858020 9.038621 8.494841 9.005881 4.429099 4.619277 2.634270 1.792961 0.000000 8.916173 3.183893 6.163405 2.779133 7.074290 6.695428 4.710934 8.510849 8.202501 4.182091 2.187485 1.105797 7.009203 7.068864 6.657634 6.332791 4.730823 4.348161 9.261534 8.758209 8.457004 8.769747 4.613326 4.863054 2.639647 1.792405 1.790007 0.000000 C8H16N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:12,10,7,5,6,8,9,11,4,3,2,1/E:(4,5)(6,7)/CRV:8.3,11.1/rA:28OO1NNCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s5;s1s6;s4s7;s2s4;s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6120949 0.3419687 0.3176087 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= 5460 NPrTT= 27328 LenC2= 5020 LenP2D= 16978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.02D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -573.402234973319 -573.470364037342 -0.068129064023 -573.512648197814 -0.042284160472 -573.243393383962 0.269254813852 -573.626264998244 -0.382871614282 -573.645431482153 -0.019166483909 -573.647056789671 -0.001625307518 -573.647117918599 -0.000061128928 -573.647130143349 -0.000012224750 -573.647001718216 0.000128425133 -573.647001639831 0.000000078385 -573.647001945729 -0.000000305898 -573.647001961180 -0.000000015451 -573.647001963995 -0.000000002814 -573.647001964124 -0.000000000130 -573.647001964147 -0.000000000022 -573.647001964144 0.000000000003 -573.647001964 17 5.708857086952e+02 -2.791448565341e+03 9.207378432161e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409948. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 1.27D+02 5.72D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 5.46D+01 2.26D+00. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 7.42D-02 3.42D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 2.11D-05 5.58D-04. 40 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 8.32D-10 4.21D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 4.21D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.587 1.582 104.596 -3.300 -2.277 82.006 167.079 2.414 193.825 -2.744 -14.976 137.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1036.800S 2017-11-30T20:37:10.000+01:00 -18.75501 -18.72886 -14.02651 -13.99459 -10.00016 -9.93704 -9.93526 -9.93140 -9.92381 -9.92253 -9.91802 -9.90285 -0.94157 -0.92836 -0.84673 -0.83429 -0.69944 -0.69525 -0.66302 -0.61437 -0.58422 -0.55658 -0.53237 -0.50148 -0.46055 -0.44511 -0.42602 -0.41755 -0.41512 -0.40754 -0.40054 -0.38460 -0.37194 -0.36226 -0.35072 -0.34522 -0.34287 -0.33607 -0.31937 -0.31165 -0.30936 -0.29390 -0.25384 -0.21782 -0.19938 -0.19906 -0.16950 -0.02025 0.04332 0.05541 0.08153 0.09366 0.09864 0.10279 0.10591 0.12012 0.12855 0.13468 0.13804 0.14026 0.14852 0.15702 0.16099 0.16578 0.17404 0.17847 0.18331 0.19085 0.19590 0.20393 0.20975 0.21787 0.22136 0.22959 0.24431 0.25228 0.25453 0.25795 0.29343 0.30404 0.31054 0.32070 0.32882 0.33942 0.34231 0.34873 0.36309 0.37230 0.38167 0.38508 0.39968 0.41544 0.42745 0.44857 0.45692 0.47584 0.49291 0.51230 0.53769 0.58100 0.59893 0.61875 0.65359 0.67602 0.71909 0.75834 0.79454 0.81247 0.82275 0.83904 0.84715 0.86183 0.89060 0.90454 0.91728 0.92819 0.94686 0.96405 0.99036 1.01351 1.03342 1.04822 1.05759 1.07610 1.09869 1.11458 1.12214 1.13189 1.14009 1.14466 1.19049 1.21642 1.24051 1.26985 1.29322 1.43040 1.48480 1.53522 1.67955 1.71169 22.39701 22.46176 22.53758 22.55276 22.59828 22.60948 22.63886 22.65318 31.46451 31.53143 41.52639 41.55239 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 O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.247594 -0.275730 -0.096407 -0.342190 -0.350386 -0.340011 -0.312510 -0.312056 -0.318752 -0.394618 0.231522 -0.785448 0.207181 0.192702 0.198586 0.217121 0.191044 0.216164 0.212626 0.190763 0.191990 0.215950 0.252880 0.229848 0.298367 0.264714 0.233045 0.231197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.247594 -0.275730 -0.096407 -0.043823 0.049498 0.075696 0.094698 0.091333 0.089188 0.088110 0.231522 -0.056492 0.00000 7.71290778e-01 -1.73898441e+00 3.93128319e-01 1.29586823e+02 1.58231268e+00 1.04596398e+02 -3.30029469e+00 -2.27728290e+00 8.20059287e+01 -102.3048 -19.2273 -10.9185 -0.0010 -0.0009 -0.0006 8.5099 21.8958 25.0934 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -102.3027 19.9026 24.3413 55.0460 82.4871 120.3673 220.0212 233.3916 261.7333 278.4416 320.3868 364.9076 395.7664 417.0827 466.4870 487.7081 530.4103 588.8438 596.6514 628.0140 766.3457 767.2616 807.0759 839.5349 873.5718 898.8185 958.6731 998.3323 1027.4356 1031.0373 1039.6489 1052.2630 1065.9658 1089.8874 1100.3106 1109.9445 1137.0926 1162.0257 1189.3102 1217.8815 1256.0446 1263.2269 1272.3896 1295.0761 1301.1741 1319.8507 1333.5904 1349.1441 1367.5934 1371.6454 1374.0003 1389.8574 1440.6208 1442.0411 1446.1819 1449.5726 1452.8407 1457.3371 1467.6779 1475.8380 1491.9199 1627.6394 2864.8641 2875.7515 2895.4695 2952.6819 2958.1706 2988.7340 3014.3738 3021.7461 3025.4410 3046.2389 3074.4526 3079.6805 3084.5688 3091.8869 3133.9403 3551.7552 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