Gaussian 09 GINC-KIMIK2074 CBGUSER 000254284 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08319999999998 0 1 AuxInfo=1/0/N:8,12,6,9,7,5,11,10,4,2,3,1/CRV:7.3,8.3,9.1,11.1/rA:26OOO1O1CCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s6;s2s3s9;s1s4;s11;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31275.inp" -scrdir="/scratch/" chk=000254284.chk nprocshared=4 mem=3GB #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 000254284 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 12 12 12 7 11 10 26 10 11 6 7 8 13 9 14 15 16 17 18 19 20 10 21 22 12 23 24 25 1.4587 1.3785 1.3809 0.9932 1.2073 1.2084 1.5404 1.5395 1.5295 1.121 1.5307 1.1111 1.1099 1.1059 1.1048 1.0941 1.0999 1.0964 1.4983 1.113 1.1133 1.4888 1.102 1.1018 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 6 6 6 7 7 8 5 5 5 9 9 14 1 1 1 5 5 16 5 5 5 18 18 19 6 6 6 10 10 21 2 2 3 1 1 4 11 11 11 23 23 24 1 2 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 11 11 11 12 12 12 12 12 12 11 26 7 8 13 8 13 13 9 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 10 21 22 21 22 22 3 9 9 4 12 12 23 24 25 24 25 25 118.1306 112.8629 109.6133 112.1714 108.7916 110.9135 106.7079 108.4633 112.2831 109.8996 109.4218 109.5651 110.344 105.0791 110.1868 109.4597 101.8021 111.9599 112.6641 110.287 111.836 111.4835 111.7266 107.4993 107.6743 106.3375 111.0172 110.8997 110.883 108.588 110.2023 105.0687 119.3601 109.4319 131.2021 122.173 108.6624 129.1594 112.5112 110.6871 110.7729 107.7503 107.8418 107.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 26 26 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 5 5 5 14 14 14 15 15 15 6 6 21 21 22 22 1 1 1 4 4 4 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 11 11 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 5 16 17 4 12 3 9 9 14 15 9 14 15 9 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 10 21 22 10 21 22 10 21 22 2 3 2 3 2 3 23 24 25 23 24 25 97.4764 -26.0608 -142.7723 1.8374 -178.9225 0.263 -178.9484 173.8645 51.6411 -63.2565 -62.4651 175.3115 60.4139 57.5284 -64.6951 -179.5926 58.0013 -179.9282 -54.9334 -66.4043 55.6662 -179.339 175.6471 -62.2824 62.7124 73.2382 -166.3753 -47.5429 -163.8221 -43.4356 75.3969 -46.9463 73.4402 -167.7273 -169.8938 -49.0806 67.2493 -47.4807 73.3325 -170.3376 67.7484 -171.4384 -55.1086 -151.1901 29.7234 86.6421 -92.4444 -27.9412 152.9723 -0.1852 -120.7996 120.6071 178.9852 58.3709 -60.2225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4659 LenP2D= 15864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.70D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00247 0.00285 0.00301 0.00352 0.00417 0.00906 0.02016 0.02140 0.03324 0.03463 0.03925 0.04369 0.04505 0.04693 0.04752 0.05074 0.05161 0.05321 0.05472 0.05571 0.05703 0.07383 0.07655 0.08466 0.09568 0.11652 0.12233 0.13263 0.13816 0.14891 0.15893 0.15936 0.16011 0.16019 0.16280 0.16522 0.16683 0.17277 0.21247 0.22064 0.22661 0.23704 0.24966 0.25558 0.25725 0.28210 0.29085 0.29627 0.29944 0.30872 0.31519 0.32189 0.32348 0.32488 0.32578 0.32810 0.33151 0.33341 0.33481 0.33543 0.33591 0.33779 0.34066 0.34219 0.34968 0.36767 0.48003 0.48812 0.50951 0.88652 1.00556 RFO step: Lambda=-6.39760513D-08. 1 2 3 0.00170710 0.00000274 0.00000000 0.00000225 0.00000008 0.00000008 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 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 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 2.82563 2.64944 2.65732 1.88225 2.36225 2.36600 2.93049 2.91239 2.92438 2.10385 2.91165 2.09190 2.08998 2.08773 2.08629 2.08674 2.08754 2.08969 2.86617 2.09750 2.08790 2.86124 2.07704 2.08615 2.08581 2.05027 1.90306 1.93501 1.97362 1.88552 1.93908 1.83370 1.89012 1.97392 1.91282 1.90574 1.89697 1.91841 1.85200 1.92640 1.89077 1.82642 1.94562 1.94343 1.92695 1.94687 1.93789 1.93121 1.88146 1.88294 1.88096 1.96906 1.93087 1.95922 1.86877 1.88412 1.84531 2.12337 1.93532 2.22441 2.15829 1.93024 2.19463 1.94374 1.90628 1.90931 1.91457 1.91844 1.86999 1.95136 -0.18334 -2.23919 0.00246 3.13651 0.01218 -3.11638 3.03482 0.91530 -1.10645 -1.05729 3.10637 1.08462 1.03432 -1.08521 -3.10696 1.11189 -3.06917 -0.90870 -1.09842 1.00371 -3.11901 -3.13857 -1.03644 1.12402 1.12933 -3.05489 -0.96699 -2.96498 -0.86601 1.22189 -0.95965 1.13932 -3.05596 -2.97141 -0.87846 1.17827 -0.84298 1.24997 -2.97648 1.17692 -3.01332 -0.95658 -2.94671 0.20885 1.20814 -1.91949 -0.77156 2.38400 0.02120 -2.09609 2.14541 -3.12812 1.03777 -1.00392 0.00007 -0.00008 -0.00005 -0.00001 0.00002 0.00006 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00006 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00004 0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00006 -0.00002 0.00009 0.00003 -0.00001 -0.00001 -0.00008 0.00006 -0.00004 0.00001 0.00007 -0.00004 -0.00006 0.00002 0.00000 -0.00011 0.00003 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00010 -0.00002 0.00009 -0.00008 -0.00014 -0.00002 -0.00004 0.00006 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00002 -0.00069 -0.00075 -0.00074 -0.00005 -0.00017 0.00006 0.00012 -0.00008 -0.00018 -0.00009 -0.00005 -0.00014 -0.00006 -0.00007 -0.00017 -0.00008 -0.00091 -0.00088 -0.00079 -0.00100 -0.00097 -0.00088 -0.00089 -0.00086 -0.00077 -0.00031 -0.00034 -0.00031 -0.00029 -0.00031 -0.00028 -0.00035 -0.00037 -0.00035 -0.00048 -0.00028 -0.00040 -0.00044 -0.00024 -0.00036 -0.00050 -0.00029 -0.00041 -0.00318 -0.00312 -0.00339 -0.00333 -0.00323 -0.00317 0.00062 0.00064 0.00066 0.00049 0.00051 0.00053 0.00022 -0.00017 -0.00011 -0.00002 0.00003 0.00006 -0.00003 -0.00008 -0.00004 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00005 -0.00002 0.00003 0.00005 0.00005 -0.00001 0.00006 0.00003 0.00002 -0.00001 -0.00006 0.00019 0.00010 -0.00016 0.00006 0.00011 -0.00014 0.00004 -0.00010 0.00016 0.00007 -0.00010 0.00000 -0.00003 0.00009 -0.00003 -0.00013 0.00005 -0.00008 0.00010 -0.00004 0.00008 0.00000 0.00003 -0.00007 -0.00001 0.00007 0.00004 -0.00005 -0.00003 -0.00005 0.00002 0.00013 0.00006 -0.00019 0.00009 0.00007 -0.00015 0.00005 -0.00003 0.00002 -0.00012 0.00005 0.00003 -0.00054 -0.00064 -0.00067 -0.00002 -0.00007 -0.00028 -0.00051 -0.00010 -0.00003 -0.00012 -0.00001 0.00007 -0.00003 -0.00002 0.00006 -0.00004 -0.00050 -0.00044 -0.00033 -0.00044 -0.00038 -0.00027 -0.00045 -0.00040 -0.00029 0.00003 0.00011 0.00015 0.00012 0.00019 0.00024 0.00003 0.00010 0.00015 -0.00002 0.00001 0.00003 0.00004 0.00008 0.00010 -0.00004 -0.00001 0.00001 -0.00014 -0.00039 -0.00021 -0.00046 -0.00019 -0.00045 0.00161 0.00176 0.00172 0.00156 0.00171 0.00168 0.00025 -0.00021 -0.00013 -0.00003 0.00005 0.00006 -0.00003 -0.00002 -0.00006 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00001 0.00002 0.00002 0.00000 0.00005 0.00007 0.00003 0.00003 -0.00002 -0.00008 0.00012 0.00007 -0.00007 0.00010 0.00009 -0.00015 -0.00004 -0.00005 0.00012 0.00008 -0.00003 -0.00004 -0.00009 0.00011 -0.00003 -0.00025 0.00009 -0.00008 0.00015 -0.00004 0.00008 0.00000 0.00002 -0.00007 0.00002 0.00010 0.00014 -0.00007 0.00006 -0.00013 -0.00012 0.00011 0.00002 -0.00013 0.00008 0.00008 -0.00016 0.00006 -0.00003 0.00002 -0.00015 0.00008 0.00001 -0.00124 -0.00139 -0.00142 -0.00007 -0.00024 -0.00022 -0.00039 -0.00018 -0.00020 -0.00021 -0.00006 -0.00008 -0.00009 -0.00010 -0.00012 -0.00012 -0.00141 -0.00132 -0.00113 -0.00144 -0.00135 -0.00116 -0.00135 -0.00126 -0.00106 -0.00028 -0.00023 -0.00016 -0.00017 -0.00011 -0.00004 -0.00032 -0.00027 -0.00020 -0.00051 -0.00026 -0.00036 -0.00040 -0.00015 -0.00026 -0.00055 -0.00030 -0.00040 -0.00332 -0.00351 -0.00360 -0.00379 -0.00343 -0.00362 0.00223 0.00240 0.00238 0.00205 0.00222 0.00221 2.82588 2.64923 2.65718 1.88222 2.36229 2.36605 2.93046 2.91237 2.92433 2.10386 2.91164 2.09190 2.08999 2.08773 2.08625 2.08680 2.08753 2.08971 2.86619 2.09751 2.08794 2.86130 2.07707 2.08618 2.08579 2.05018 1.90318 1.93509 1.97354 1.88562 1.93917 1.83355 1.89007 1.97388 1.91295 1.90582 1.89694 1.91837 1.85191 1.92651 1.89074 1.82618 1.94571 1.94335 1.92710 1.94683 1.93797 1.93120 1.88148 1.88287 1.88097 1.96916 1.93100 1.95915 1.86883 1.88399 1.84520 2.12348 1.93534 2.22428 2.15837 1.93032 2.19447 1.94380 1.90625 1.90933 1.91441 1.91853 1.87000 1.95013 -0.18473 -2.24060 0.00240 3.13627 0.01197 -3.11678 3.03464 0.91510 -1.10666 -1.05735 3.10629 1.08453 1.03422 -1.08532 -3.10708 1.11048 -3.07049 -0.90983 -1.09986 1.00236 -3.12016 -3.13992 -1.03770 1.12296 1.12905 -3.05511 -0.96714 -2.96515 -0.86612 1.22185 -0.95997 1.13905 -3.05616 -2.97191 -0.87872 1.17791 -0.84338 1.24981 -2.97674 1.17638 -3.01362 -0.95699 -2.95003 0.20533 1.20454 -1.92328 -0.77498 2.38038 0.02343 -2.09369 2.14779 -3.12607 1.03999 -1.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000016 0.009501 0.001707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.876177e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 12 12 12 7 11 10 26 10 11 6 7 8 13 9 14 15 16 17 18 19 20 10 21 22 12 23 24 25 1.4953 1.402 1.4062 0.996 1.25 1.252 1.5507 1.5412 1.5475 1.1133 1.5408 1.107 1.106 1.1048 1.104 1.1043 1.1047 1.1058 1.5167 1.11 1.1049 1.5141 1.0991 1.1039 1.1038 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 6 6 6 7 7 8 5 5 5 9 9 14 1 1 1 5 5 16 5 5 5 18 18 19 6 6 6 10 10 21 2 2 3 1 1 4 11 11 11 23 23 24 1 2 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 11 11 11 12 12 12 12 12 12 11 26 7 8 13 8 13 13 9 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 10 21 22 21 22 22 3 9 9 4 12 12 23 24 25 24 25 25 117.4716 109.0372 110.868 113.08 108.0326 111.1009 105.0635 108.2957 113.0975 109.5966 109.1907 108.6886 109.9166 106.112 110.3747 108.3331 104.6464 111.476 111.3504 110.4062 111.5477 111.0329 110.65 107.7998 107.8845 107.7708 112.8188 110.6306 112.2551 107.0727 107.952 105.7287 121.6601 110.8855 127.4496 123.6607 110.5945 125.7432 111.3681 109.2217 109.3952 109.6965 109.9188 107.1423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 26 26 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 5 5 5 14 14 14 15 15 15 6 6 21 21 22 22 1 1 1 4 4 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 7 7 7 11 11 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 5 16 17 4 12 3 9 9 14 15 9 14 15 9 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 10 21 22 10 21 22 10 21 22 2 3 2 3 2 3 23 24 25 23 24 111.805 -10.5046 -128.2959 0.1411 179.7089 0.6981 -178.5556 173.8826 52.4428 -63.395 -60.5785 177.9817 62.1439 59.2619 -62.1779 -178.0157 63.7064 -175.8505 -52.065 -62.9346 57.5086 -178.7059 -179.8268 -59.3836 64.4019 64.7056 -175.0321 -55.4043 -169.8808 -49.6185 70.0093 -54.9839 65.2785 -175.0938 -170.2492 -50.3322 67.5098 -48.299 71.618 -170.54 67.4328 -172.6503 -54.8082 -168.8342 11.966 69.2211 -109.9787 -44.2069 136.5933 1.2149 -120.0971 122.9229 -179.2283 59.4596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:8,12,6,9,7,5,11,10,4,2,3,1/CRV:7.3,8.3,9.1,11.1/rA:26OOO1O1CCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s6;s2s3s9;s1s4;s11;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.363745 0.000000 5.480467 2.235893 0.000000 2.266005 7.810376 7.391899 0.000000 2.459217 4.878681 4.419465 3.512019 0.000000 2.903096 3.644411 2.948294 4.546056 1.540427 0.000000 1.458652 6.145302 5.277949 2.722763 1.539547 2.516991 0.000000 3.008640 5.176539 5.309438 3.145955 1.529498 2.547656 2.527974 0.000000 4.361154 2.351224 2.466860 5.733841 2.550344 1.530728 3.892453 3.071974 0.000000 5.273420 1.380890 1.207298 6.925205 3.866141 2.496595 4.997358 4.498316 1.498262 0.000000 1.378540 7.248228 6.641567 1.208437 3.315418 3.983731 2.433961 3.257537 5.295265 6.304784 0.000000 2.330321 7.686231 7.052801 2.439074 4.494172 4.775379 3.706436 4.397511 6.044050 6.818895 1.488804 0.000000 3.398941 5.090645 4.649952 4.275091 1.121049 2.177665 2.149262 2.163831 2.771039 4.096055 4.257128 5.529465 0.000000 3.149719 3.991522 2.646708 5.091463 2.184662 1.111145 2.691720 3.503826 2.171850 2.650928 4.433517 5.177311 2.543089 0.000000 2.566269 3.838243 3.182663 4.295957 2.177572 1.109897 2.778381 2.796691 2.180894 2.821090 3.528593 4.020134 3.098293 1.763005 0.000000 2.103693 7.052418 6.314722 2.340023 2.206048 3.497997 1.105912 2.772301 4.739388 5.961954 2.534443 3.975140 2.521488 3.731097 3.794140 0.000000 2.001867 6.327641 5.094764 3.629705 2.213957 2.758089 1.104804 3.507117 4.168814 5.052655 3.192392 4.275697 2.534055 2.462860 3.112306 1.814082 0.000000 4.060176 4.782342 5.314244 4.164846 2.186616 2.927452 3.476394 1.094102 2.880768 4.335258 4.331557 5.403859 2.436913 3.930441 3.328760 3.706449 4.354975 0.000000 3.210529 6.261479 6.347758 2.616484 2.186668 3.498435 2.671676 1.099943 4.127957 5.572505 3.129117 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6.341743 5.171529 4.715726 7.808455 7.077360 1.780068 0.000000 3.085457 7.646542 7.308947 2.821801 4.871198 5.100357 4.377194 4.459162 6.177526 6.951323 2.142948 1.101237 5.943819 5.676222 4.263352 4.638167 5.086059 5.351453 4.505634 3.602241 6.995620 5.942166 1.780685 1.771552 0.000000 7.090258 0.993248 2.362708 8.653784 5.754078 4.423250 6.940136 6.127451 3.248245 1.989769 8.014909 8.347890 5.968545 4.611356 4.538072 7.893601 7.030031 5.769833 7.218889 6.038639 3.698489 3.400121 7.841455 9.418371 8.313263 0.000000 1.8292014 0.3626796 0.3454016 -10.02757 -9.94873 -9.91681 -9.91418 -9.90558 -9.89851 -9.88113 -1.03447 -1.02749 -0.94576 -0.94560 -0.75541 -0.71330 -0.68786 -0.63069 -0.61387 -0.55305 -0.52969 -0.48553 -0.45626 -0.45152 -0.44351 -0.42866 -0.41786 -0.41105 -0.40465 -0.38574 -0.37990 -0.36151 -0.35613 -0.34110 -0.33881 -0.33301 -0.32198 -0.30908 -0.30768 -0.29057 -0.28213 -0.27728 -0.25197 -0.23577 -0.23134 -0.04150 -0.03548 0.04172 0.06062 0.08778 0.09432 0.10530 0.11058 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80245 -18.79857 -18.76635 -18.75865 -10.03603 -10.02757 -9.94873 -9.91681 -9.91418 -9.90558 -9.89851 -9.88113 -1.03447 -1.02749 -0.94576 -0.94560 -0.75541 -0.71330 -0.68786 -0.63069 -0.61387 -0.55305 -0.52969 -0.48553 -0.45626 -0.45152 -0.44351 -0.42866 -0.41786 -0.41105 -0.40465 -0.38574 -0.37990 -0.36151 -0.35613 -0.34110 -0.33881 -0.33301 -0.32198 -0.30908 -0.30768 -0.29057 -0.28213 -0.27728 -0.25197 -0.23577 -0.23134 -0.04150 -0.03548 0.04172 0.06062 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0.01752 -0.00245 -0.01183 0.00353 -0.00147 -0.00020 -0.00030 -0.00017 0.00064 -0.02361 -0.00029 0.01359 -0.00485 0.00043 -0.00001 -0.00008 0.00000 -0.00090 0.00006 0.00024 0.00138 0.00018 0.00004 0.00019 0.00007 0.01065 -0.00023 0.00063 -0.00474 -0.00990 -0.01877 0.01825 -0.00788 0.05028 0.07409 0.05433 -0.00239 -0.03930 0.02180 -0.00452 -0.02121 -0.00721 0.02102 -0.02959 0.01844 -0.00837 0.03282 -0.00861 0.04229 -0.00329 0.08209 0.02367 0.01900 -0.06054 -0.00114 -0.03246 -0.01042 0.01709 0.02543 -0.00638 0.00223 -0.00925 1.34741 -0.07172 0.02073 0.43800 0.14010 0.02820 -0.03081 0.08955 -0.15294 -0.00524 -0.35563 -0.01970 -0.16876 0.32493 0.11511 0.20574 -0.23939 -0.57771 -0.23933 -0.42761 0.02267 0.22014 -0.09275 0.02641 0.07896 0.23133 -0.10518 -0.04933 0.12664 0.16047 0.05393 -0.17779 0.49425 0.28336 0.15742 0.07033 0.06681 0.51234 -0.20255 -0.03560 -0.07025 -0.08022 0.21520 -0.14382 0.06560 -0.03966 0.11555 0.02035 0.23230 0.14111 0.01965 -0.02632 -0.05749 -0.36239 -0.67246 -0.39703 -0.41670 1.05109 -0.52922 0.50035 0.38835 0.45574 -0.80259 -0.12249 -1.01211 0.45634 -0.40032 -0.28152 -0.05602 -0.12276 0.23348 -0.19138 -0.25717 0.06971 -0.05381 0.22071 -0.14867 0.12998 -0.39892 -0.14676 0.05026 0.32910 0.32631 0.20736 -0.02456 0.29534 -0.01160 -0.00061 0.01400 -0.03823 0.03274 0.02030 0.03934 -0.03944 -0.02593 -0.00646 -0.00018 0.00439 -0.00079 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 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 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 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 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 1.13236 0.85931 0.94999 0.87705 1.13452 1.18013 1.12627 0.31683 0.37187 0.30227 1.13232 0.85942 0.95162 0.87449 1.06639 1.20402 1.19355 0.28565 0.43308 0.42201 1.13245 0.85923 0.97496 0.82714 1.22595 1.07303 1.11321 0.41884 0.25736 0.32188 1.13244 0.85923 0.97149 0.83892 1.15435 1.10499 1.15659 0.37576 0.22513 0.39959 1.17433 0.81414 0.72672 0.54393 0.86204 0.87862 0.87771 0.01484 0.06269 0.04969 1.17427 0.81424 0.72241 0.62753 0.85332 0.88894 0.92620 0.05062 0.11400 0.22398 1.17441 0.81409 0.74520 0.64158 0.90533 0.82822 0.85674 0.12976 0.15530 0.15320 1.17420 0.81432 0.72426 0.69974 0.93331 0.91761 0.87876 0.22506 0.23367 0.14924 1.17420 0.81419 0.72488 0.64345 0.87109 0.88614 0.94334 0.07422 0.14403 0.22163 1.17463 0.81388 0.81118 0.21661 0.82844 0.85637 0.77036 0.11399 0.13687 0.11332 1.17458 0.81404 0.81423 0.18123 0.77449 0.91513 0.78365 0.10073 0.04830 0.09564 1.17414 0.81434 0.72738 0.70522 0.94369 0.88975 0.92690 0.22373 0.16429 0.20358 0.51018 0.29192 0.51060 0.25859 0.51012 0.25882 0.50976 0.24329 0.51565 0.25923 0.51744 0.25472 0.51023 0.24059 0.51450 0.27022 0.50420 0.25531 0.50518 0.22761 0.50528 0.23498 0.50376 0.24801 0.50422 0.25147 0.47346 0.15284 0.7468 -0.0404 0.5887 0.9519 -73.2808 -73.6759 -71.0698 9.0961 3.9786 -7.7713 -0.6053 -1.0004 1.6057 9.0961 3.9786 -7.7713 56.2176 -24.0124 -21.4523 -3.3327 -51.7520 10.0729 -13.6447 -9.8091 -1.8975 -6.0968 -2781.7103 -562.3924 -348.8298 98.7128 167.7213 96.5420 -3.8715 50.7842 2.5554 -619.3708 -588.4351 -154.1467 -104.4310 41.9725 29.3972 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 0 160.08319999999998 AuxInfo=1/0/N:8,12,6,9,7,5,11,10,4,2,3,1/CRV:7.3,8.3,9.1,11.1/rA:26OOO1O1CCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s6;s2s3s9;s1s4;s11;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.673555 0.000000 5.528461 2.320617 0.000000 2.340763 8.486013 7.690833 0.000000 2.493119 4.986968 4.430700 3.792825 0.000000 3.016429 3.774285 2.916542 4.916276 1.550747 0.000000 1.495259 6.289622 5.285004 2.800263 1.541173 2.546119 0.000000 3.011005 5.343479 5.311650 3.595113 1.547517 2.584794 2.547013 0.000000 4.468405 2.408003 2.483701 6.169694 2.579436 1.540778 3.931128 3.111415 0.000000 5.447386 1.406191 1.250048 7.401283 3.925929 2.546962 5.078089 4.565573 1.516713 0.000000 1.402023 7.822637 6.843810 1.252032 3.484918 4.264282 2.477020 3.489099 5.607990 6.679779 0.000000 2.398242 8.402598 7.332653 2.464721 4.675869 5.112553 3.796952 4.579655 6.410822 7.286721 1.514101 0.000000 3.414965 5.112148 4.716393 4.442057 1.113307 2.170978 2.122852 2.171624 2.800847 4.147927 4.349962 5.655751 0.000000 3.307216 4.057383 2.653458 5.367224 2.186723 1.106987 2.726986 3.532151 2.166209 2.696720 4.677853 5.522522 2.513057 0.000000 2.684247 4.066955 3.049781 4.743346 2.180715 1.105968 2.808085 2.843120 2.181316 2.863325 3.877202 4.432765 3.086192 1.768645 0.000000 2.120270 7.163490 6.318662 2.302858 2.200564 3.516883 1.104782 2.794743 4.762901 6.023723 2.505905 3.997075 2.466184 3.741859 3.834002 0.000000 2.071102 6.406130 5.086774 3.607337 2.198403 2.748198 1.104015 3.515851 4.175027 5.100164 3.193310 4.366418 2.498329 2.463601 3.095578 1.813819 0.000000 4.057680 4.815000 5.251592 4.652128 2.206680 2.897718 3.509923 1.104257 2.837059 4.299636 4.574365 5.586947 2.495626 3.900576 3.286943 3.767658 4.371165 0.000000 3.273292 6.384636 6.353303 3.104459 2.200506 3.541397 2.730143 1.104679 4.140627 5.622336 3.388828 4.620566 2.555171 4.366680 3.823073 2.520312 3.772635 1.784796 0.000000 2.767649 5.488178 5.370245 3.435102 2.196502 2.812253 2.886616 1.105814 3.423850 4.708133 3.091769 3.881171 3.098046 3.818534 2.623142 3.262885 3.875401 1.786676 1.785724 0.000000 5.029186 2.712305 3.099059 6.530999 2.770336 2.193429 4.183719 3.356246 1.109950 2.126239 6.144235 7.124532 2.534849 2.592301 3.103622 4.859422 4.373853 2.924203 4.226156 3.963699 0.000000 4.724887 2.532572 3.233544 6.190791 2.925219 2.210023 4.355923 2.872419 1.104869 2.134049 5.674942 6.392123 3.278728 3.100793 2.521522 5.091326 4.829183 2.349479 3.920137 3.028427 1.765675 0.000000 2.425128 7.874916 6.654746 3.340891 4.682026 4.776038 3.920378 4.764762 6.060192 6.738899 2.171011 1.099124 5.722449 5.109050 3.945792 4.395613 4.335120 5.711491 5.046258 4.002365 6.882289 6.097512 0.000000 3.130717 9.411736 8.210546 2.801643 5.527371 6.022404 4.440806 5.527630 7.391152 8.246872 2.147503 1.103940 6.433921 6.312243 5.387932 4.499105 4.870577 6.571079 5.451111 4.913592 8.066470 7.438381 1.801293 0.000000 3.150658 8.629047 7.809722 2.793379 5.100988 5.577372 4.460334 4.665481 6.714619 7.637235 2.149592 1.103762 6.101799 6.155091 4.860253 4.585537 5.189744 5.577935 4.651221 3.829928 7.449154 6.512999 1.803605 1.776307 0.000000 7.360647 0.996044 2.390376 9.288132 5.825954 4.503698 7.041173 6.269564 3.274646 1.970583 8.551720 9.044657 5.963874 4.627759 4.708140 7.966329 7.059231 5.789620 7.326006 6.359339 3.592641 3.478452 8.428788 10.031727 9.303685 0.000000 1.9832556 0.3281295 0.3105894 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4607 LenP2D= 15601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.67D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.049279164302 -613.015483558635 0.033795605667 -613.277043530433 -0.261559971797 -613.221887783606 0.055155746827 -613.367918108599 -0.146030324993 -613.399224582983 -0.031306474385 -613.399345021927 -0.000120438944 -613.399620607079 -0.000275585152 -613.399626709800 -0.000006102721 -613.399628759847 -0.000002050047 -613.399628735410 0.000000024437 -613.399628973621 -0.000000238211 -613.399628991231 -0.000000017611 -613.399629018778 -0.000000027546 -613.399629019346 -0.000000000568 -613.399629019346 0.000000000000 -613.399629019362 -0.000000000017 -613.399629019 17 6.111871129836e+02 -2.883892908903e+03 9.353817710079e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.93830930e-01 -1.59026234e-02 2.31631788e-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 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009444111 -0.016499660 -0.002784271 0.014969380 0.012086063 0.024945080 -0.005430066 -0.048894691 -0.050412969 -0.033324716 0.058090423 0.011890768 -0.000649480 -0.000121779 -0.009372183 -0.001928134 -0.003688225 -0.006806809 0.003212742 0.005523439 -0.012687236 -0.004330157 0.007439003 0.003700650 -0.009003812 0.007829595 0.003865814 0.006877419 0.036051599 0.036748691 0.019871224 -0.044959974 -0.006836239 -0.006681065 -0.017020253 0.010382371 -0.002708766 -0.004553875 0.001939432 0.001087147 0.002222903 0.001302471 0.000870682 0.002579737 -0.000095001 0.001036667 0.000537442 0.000129030 0.003386069 0.005256941 -0.001637734 0.005775304 0.003104865 0.002342683 -0.001352154 0.002184438 -0.001075135 -0.000269240 -0.005097075 0.003924030 -0.000154968 -0.003165834 -0.001098765 0.003594313 -0.004443622 -0.005379730 0.000746106 0.003381744 -0.001612843 -0.002403974 0.001860378 0.000392326 -0.001060345 0.002232818 0.002175949 -0.001574291 -0.001936397 -0.003940380 0.058090423 0.014965116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.411957533548 -613.412192609754 -0.000235076206 -613.412194002263 -0.000001392509 -613.412263420446 -0.000069418183 -613.412255394903 0.000008025542 -613.412263939259 -0.000008544355 -613.412264321660 -0.000000382401 -613.412264347005 -0.000000025345 -613.412264348818 -0.000000001813 -613.412264349052 -0.000000000234 -613.412264349066 -0.000000000014 -613.412264349 11 6.105491421493e+02 -2.848818442135e+03 9.182522985782e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813134 -18.804552 -18.771230 -18.759404 -10.041994 -10.031191 -9.951874 -9.921669 -9.917954 -9.908859 -9.900968 -9.888141 -1.019211 -1.003987 -0.939326 -0.928826 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1.127166 1.139850 1.158378 1.183571 1.229073 1.257522 1.274623 1.337544 1.446057 1.558544 1.643008 1.678134 1.724796 22.357451 22.380038 22.490186 22.583989 22.600957 22.617480 22.651463 22.670400 41.448833 41.506339 41.520192 41.524836 29.116196 29.116063 29.117209 29.117205 15.957824 15.958632 15.958268 15.955789 15.959014 15.955106 15.957659 15.956856 2.510813 2.487707 2.858457 2.810808 1.405510 1.531006 1.513220 1.489074 1.573499 1.765032 1.612936 1.533957 1.503077 1.440099 1.115394 1.388535 2.035325 1.780672 1.219534 1.503111 1.404740 1.354833 1.443586 1.617975 1.839559 1.437927 1.328198 1.714562 1.444194 1.257516 1.832784 2.271021 2.271420 2.436095 2.416574 2.262488 2.254208 1.564418 2.007030 1.262820 1.244977 1.121015 1.364182 1.245318 1.142232 1.607901 1.325241 1.328588 1.739651 1.175150 1.330029 1.325212 1.416526 1.393777 1.429990 1.445532 1.215411 1.313569 1.575053 1.637823 1.348829 1.227023 1.656499 1.750713 1.383922 1.576174 1.574532 1.474949 1.790846 1.823633 1.868389 1.746368 1.996071 2.120018 1.749062 2.099411 2.167600 1.974228 2.570672 2.407836 2.406347 2.494371 2.533161 2.420008 1.868859 2.286403 2.255064 2.612996 2.345589 2.638334 2.312796 2.539619 2.677768 2.712463 2.655749 2.940858 2.737148 2.738020 2.890198 2.921471 3.019949 2.845480 2.989469 2.980266 2.848781 2.754454 2.956113 2.600702 2.714884 2.604393 2.676553 2.660926 2.665325 2.754606 2.601240 2.705642 2.782224 2.895525 2.789938 2.935942 4.793242 5.175520 5.175155 5.090600 57.405886 57.406142 57.410880 57.403825 57.387330 57.397580 57.387125 57.372509 105.854876 105.846610 105.843275 105.846393 6.105491421493D+02 PT1497.900S 2018-02-14T11:41:48.000+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 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.250599 -0.422555 -0.204071 -0.218483 -0.004722 -0.395512 -0.403842 -0.750181 -0.497159 0.164346 0.297968 -0.773016 0.197899 0.230809 0.231065 0.246944 0.225123 0.227842 0.249185 0.215286 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0.99961 1.01159 1.02232 1.05865 1.06340 1.09759 1.11612 1.12717 1.13985 1.15838 1.18357 1.22907 1.25752 1.27462 1.33754 1.44606 1.55854 1.64301 1.67813 1.72480 22.35745 22.38004 22.49019 22.58399 22.60096 22.61748 22.65146 22.67040 41.44883 41.50634 41.52019 41.52484 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 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-0.00102 0.01352 -0.04180 0.04035 0.01038 0.03955 0.03865 0.02528 -0.00774 0.00187 0.00413 0.00088 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 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 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 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 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 1.13243 0.85927 0.95294 0.89398 1.08289 1.17568 1.15004 0.27523 0.38967 0.35790 1.13238 0.85936 0.95517 0.89057 1.01690 1.19735 1.22665 0.23968 0.42666 0.47347 1.13255 0.85916 0.97823 0.85251 1.27686 1.05295 1.04406 0.44702 0.24524 0.34154 1.13253 0.85917 0.97547 0.85730 1.17417 1.08219 1.12091 0.38714 0.25891 0.40319 1.17435 0.81415 0.72567 0.55687 0.85811 0.87748 0.87553 0.00982 0.06805 0.04779 1.17428 0.81425 0.72292 0.62770 0.84627 0.89053 0.92798 0.05292 0.11327 0.21217 1.17444 0.81408 0.74447 0.65564 0.90009 0.82969 0.84670 0.10996 0.14889 0.14571 1.17424 0.81435 0.72308 0.70884 0.92334 0.91405 0.87364 0.22038 0.22940 0.15372 1.17423 0.81418 0.72604 0.64237 0.86476 0.88831 0.93864 0.07417 0.15303 0.22301 1.17472 0.81391 0.81081 0.24775 0.82715 0.84943 0.73169 0.10391 0.12040 0.14873 1.17471 0.81406 0.81579 0.21723 0.77219 0.87960 0.76608 0.08365 0.05732 0.11426 1.17417 0.81436 0.72852 0.70861 0.94249 0.88946 0.91347 0.21876 0.16677 0.19473 0.51302 0.29188 0.51166 0.26528 0.51094 0.25472 0.50817 0.24041 0.51500 0.26211 0.51322 0.26314 0.50959 0.25762 0.50956 0.27180 0.50509 0.24961 0.50803 0.22598 0.50644 0.24088 0.50277 0.24807 0.50312 0.25113 0.47324 0.14990 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 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.270031 -0.418188 -0.230122 -0.250978 -0.007825 -0.382292 -0.369686 -0.735029 -0.498748 0.171498 0.305103 -0.751337 0.195105 0.223062 0.234342 0.251427 0.222887 0.223642 0.232796 0.218638 0.245296 0.265986 0.252675 0.249164 0.245756 0.376859 0.00000 5.01150919e-01 8.34524584e-02 2.41814584e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2738 0.2121 0.6146 1.4301 -74.0718 -75.5270 -69.6474 10.2248 0.7198 -5.8968 -0.9897 -2.4449 3.4346 10.2248 0.7198 -5.8968 84.5225 -19.3252 -18.1631 -10.2952 -60.2343 10.4436 -13.9465 -8.4418 -1.6632 -6.2566 -3150.8367 -550.8557 -303.6563 91.8217 92.7021 77.4803 -9.5801 54.2819 -0.8542 -713.8409 -635.3563 -144.5737 -79.5595 36.4036 19.1520 0 -613.4122643 7.561E-9 3.341E-5 -0.7358477,-1.8177246,2.5535724,7.6019098,0.535165,-4.384096 C01 [X(C8H14O4)] 0.5011509 0.0834525 0.2418146 @ -0.000090722 -0.000069090 0.000054490 -0.000041803 -0.000030906 -0.000026875 -0.000027910 -0.000013559 -0.000010371 -0.000037743 0.000050030 0.000023216 -0.000004075 -0.000023898 0.000001593 -0.000023429 0.000019535 -0.000003419 0.000026114 0.000096818 -0.000039357 -0.000008781 -0.000002026 -0.000035783 -0.000040781 -0.000011274 0.000011719 0.000108881 0.000035644 0.000049312 0.000130855 -0.000049342 -0.000074860 -0.000012457 0.000018060 0.000034205 -0.000007844 -0.000000983 -0.000006925 0.000017554 -0.000006439 0.000011421 0.000003372 -0.000012576 0.000012517 -0.000005048 -0.000003824 -0.000002582 0.000004666 -0.000006892 0.000013779 0.000012873 0.000008426 0.000001605 -0.000003151 0.000006746 -0.000002115 0.000001122 -0.000007931 0.000003352 0.000002527 0.000003453 -0.000009785 0.000001044 0.000002719 -0.000000575 0.000005488 -0.000008609 0.000004953 0.000003057 -0.000018031 -0.000017825 -0.000013970 0.000007063 -0.000007433 0.000000163 0.000016884 0.000015743 160.08319999999998 AuxInfo=1/0/N:8,12,6,9,7,5,11,10,4,2,3,1/CRV:7.3,8.3,9.1,11.1/rA:26OOO1O1CCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s6;s2s3s9;s1s4;s11;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000254284 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:8,12,6,9,7,5,11,10,4,2,3,1/CRV:7.3,8.3,9.1,11.1/rA:26OOO1O1CCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s6;s2s3s9;s1s4;s11;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31967.inp" -scrdir="/scratch/" chk=000254284-Freq.chk nprocshared=4 mem=3GB #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 000254284 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 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000045 0.168291 0.033546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.280995e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.6047716441 148 344 148 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 26 26 26 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 0 160.08319999999998 AuxInfo=1/0/N:8,12,6,9,7,5,11,10,4,2,3,1/CRV:7.3,8.3,9.1,11.1/rA:26OOO1O1CCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s6;s2s3s9;s1s4;s11;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.673555 0.000000 5.528462 2.320617 0.000000 2.340762 8.486012 7.690833 0.000000 2.493119 4.986967 4.430701 3.792825 0.000000 3.016430 3.774285 2.916542 4.916276 1.550748 0.000000 1.495259 6.289622 5.285004 2.800262 1.541174 2.546120 0.000000 3.011004 5.343479 5.311650 3.595112 1.547517 2.584794 2.547013 0.000000 4.468405 2.408003 2.483701 6.169693 2.579436 1.540778 3.931128 3.111415 0.000000 5.447387 1.406191 1.250047 7.401283 3.925930 2.546963 5.078090 4.565574 1.516714 0.000000 1.402022 7.822637 6.843810 1.252031 3.484918 4.264282 2.477019 3.489098 5.607990 6.679779 0.000000 2.398242 8.402598 7.332653 2.464720 4.675869 5.112553 3.796952 4.579655 6.410822 7.286721 1.514101 0.000000 3.414966 5.112148 4.716393 4.442057 1.113307 2.170979 2.122853 2.171624 2.800847 4.147928 4.349962 5.655751 0.000000 3.307217 4.057382 2.653458 5.367224 2.186723 1.106986 2.726986 3.532151 2.166209 2.696720 4.677853 5.522522 2.513058 0.000000 2.684247 4.066955 3.049781 4.743345 2.180716 1.105968 2.808085 2.843120 2.181316 2.863326 3.877202 4.432765 3.086193 1.768645 0.000000 2.120270 7.163490 6.318662 2.302858 2.200565 3.516883 1.104782 2.794743 4.762901 6.023724 2.505905 3.997075 2.466184 3.741860 3.834002 0.000000 2.071102 6.406130 5.086774 3.607336 2.198403 2.748199 1.104014 3.515851 4.175026 5.100165 3.193309 4.366417 2.498329 2.463601 3.095578 1.813819 0.000000 4.057681 4.815000 5.251593 4.652128 2.206680 2.897719 3.509924 1.104258 2.837060 4.299636 4.574365 5.586947 2.495626 3.900577 3.286944 3.767658 4.371165 0.000000 3.273291 6.384636 6.353304 3.104459 2.200506 3.541398 2.730143 1.104679 4.140627 5.622336 3.388828 4.620566 2.555171 4.366680 3.823073 2.520311 3.772634 1.784796 0.000000 2.767648 5.488178 5.370246 3.435101 2.196502 2.812254 2.886616 1.105814 3.423850 4.708134 3.091768 3.881171 3.098046 3.818534 2.623142 3.262885 3.875401 1.786676 1.785724 0.000000 5.029187 2.712305 3.099059 6.530999 2.770336 2.193429 4.183719 3.356246 1.109950 2.126240 6.144235 7.124532 2.534849 2.592301 3.103622 4.859422 4.373854 2.924203 4.226156 3.963699 0.000000 4.724887 2.532572 3.233545 6.190791 2.925219 2.210023 4.355924 2.872419 1.104869 2.134049 5.674942 6.392124 3.278728 3.100793 2.521523 5.091327 4.829184 2.349479 3.920137 3.028428 1.765675 0.000000 2.425128 7.874916 6.654747 3.340890 4.682027 4.776039 3.920378 4.764762 6.060192 6.738900 2.171012 1.099123 5.722449 5.109050 3.945793 4.395614 4.335119 5.711492 5.046258 4.002364 6.882289 6.097513 0.000000 3.130717 9.411736 8.210546 2.801642 5.527371 6.022404 4.440805 5.527629 7.391152 8.246872 2.147503 1.103940 6.433921 6.312243 5.387932 4.499105 4.870577 6.571079 5.451110 4.913591 8.066470 7.438381 1.801293 0.000000 3.150657 8.629047 7.809722 2.793379 5.100988 5.577372 4.460334 4.665480 6.714619 7.637235 2.149593 1.103763 6.101800 6.155091 4.860253 4.585537 5.189744 5.577935 4.651221 3.829928 7.449154 6.513000 1.803604 1.776307 0.000000 7.360646 0.996044 2.390375 9.288131 5.825953 4.503697 7.041173 6.269564 3.274646 1.970582 8.551720 9.044656 5.963874 4.627758 4.708139 7.966329 7.059231 5.789620 7.326006 6.359339 3.592641 3.478452 8.428788 10.031727 9.303684 0.000000 C8H14O4 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 0 160.08319999999998 AuxInfo=1/0/N:8,12,6,9,7,5,11,10,4,2,3,1/CRV:7.3,8.3,9.1,11.1/rA:26OOO1O1CCCCCC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s6;s2s3s9;s1s4;s11;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9832559 0.3281294 0.3105894 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= 5050 NPrTT= 25494 LenC2= 4607 LenP2D= 15601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.67D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -613.056599001402 -613.162733508305 -0.106134506903 -613.213585284385 -0.050851776080 -612.719889967526 0.493695316859 -613.378038468640 -0.658148501114 -613.409740972745 -0.031702504105 -613.412022101441 -0.002281128697 -613.412218075692 -0.000195974251 -613.412248380006 -0.000030304314 -613.412252246049 -0.000003866043 -613.412269414374 -0.000017168325 -613.412269517007 -0.000000102633 -613.412269531681 -0.000000014675 -613.412269560151 -0.000000028469 -613.412269563330 -0.000000003179 -613.412269563556 -0.000000000226 -613.412269563577 -0.000000000021 -613.412269564 17 6.105491143523e+02 -2.848818560569e+03 9.182524050095e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453433. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.12D+02 5.16D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 7.51D+01 2.71D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 1.73D-01 4.50D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 7.80D-05 7.48D-04. 42 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 5.33D-09 9.89D-06. 3 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 2.62D-13 5.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.98D-15 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.125 0.782 92.516 2.535 1.851 82.127 171.354 11.537 171.186 3.652 14.151 139.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT834.500S 2018-02-14T11:45:22.000+01:00 -18.81313 -18.80454 -18.77123 -18.75940 -10.04199 -10.03119 -9.95188 -9.92167 -9.91796 -9.90886 -9.90097 -9.88815 -1.01921 -1.00398 -0.93933 -0.92882 -0.75247 -0.70896 -0.68425 -0.62833 -0.61397 -0.54999 -0.52741 -0.48661 -0.45140 -0.44362 -0.44138 -0.42557 -0.41740 -0.41056 -0.40140 -0.38504 -0.37769 -0.36082 -0.35924 -0.34212 -0.33754 -0.33511 -0.32224 -0.31199 -0.30542 -0.29388 -0.28275 -0.27890 -0.25274 -0.23707 -0.22907 -0.05477 -0.04524 0.03534 0.04622 0.08132 0.09197 0.10494 0.10801 0.11647 0.12167 0.13219 0.13692 0.14384 0.14660 0.14993 0.15978 0.16343 0.17129 0.17859 0.18849 0.19596 0.20325 0.21887 0.21949 0.23539 0.24945 0.25715 0.26121 0.27101 0.27474 0.29013 0.29941 0.31950 0.32556 0.33614 0.33774 0.35980 0.37650 0.38844 0.39554 0.40597 0.42549 0.45046 0.46202 0.47163 0.47854 0.49421 0.50363 0.52111 0.54927 0.58581 0.60449 0.62080 0.63816 0.65128 0.71791 0.72573 0.74400 0.78791 0.79863 0.82072 0.83960 0.85512 0.87191 0.87687 0.89052 0.90353 0.95973 0.97796 0.99960 1.01159 1.02232 1.05866 1.06341 1.09759 1.11613 1.12716 1.13985 1.15838 1.18357 1.22908 1.25753 1.27463 1.33754 1.44605 1.55854 1.64301 1.67813 1.72480 22.35746 22.38004 22.49018 22.58399 22.60096 22.61748 22.65146 22.67040 41.44883 41.50635 41.52019 41.52484 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 O O O O C C C C C C C C H H H H H H H H H H H H H H -0.270014 -0.418185 -0.230125 -0.250993 -0.008041 -0.382171 -0.369717 -0.734970 -0.498767 0.171483 0.305133 -0.751287 0.195140 0.223047 0.234324 0.251459 0.222885 0.223653 0.232790 0.218636 0.245299 0.266005 0.252663 0.249149 0.245748 0.376856 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 O O C C C C C C C C -0.270014 -0.041329 -0.230125 -0.250993 0.187100 0.075200 0.104627 -0.059891 0.012537 0.171483 0.305133 -0.003728 0.00000 4.88758946e-01 -9.14876524e-02 -2.63417694e-01 1.21124639e+02 7.82190079e-01 9.25159099e+01 2.53469041e+00 1.85147401e+00 8.21273391e+01 -21.0025 -10.2928 -0.0011 -0.0009 0.0005 3.0689 13.7095 20.8673 32.6833 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.1607 20.7131 32.6723 44.3771 75.5280 82.1976 106.3820 132.4683 214.8238 227.9051 243.1879 259.1979 350.4540 397.8974 408.5617 460.8690 505.3141 560.7298 582.2326 592.8633 618.3619 643.4195 769.5600 774.8389 816.4495 873.4085 919.6335 927.2665 958.5543 979.5591 1000.1843 1040.6896 1045.0603 1069.6559 1085.5774 1129.0861 1147.2204 1190.4801 1204.5933 1233.5867 1249.8162 1274.3295 1280.4460 1326.6828 1337.1725 1358.8290 1376.0462 1383.0343 1394.8469 1439.8060 1455.8760 1458.3019 1458.7766 1473.1296 1481.7519 1486.8083 1648.0804 1669.2454 2947.3511 2981.0217 2983.9109 2997.7328 3008.8878 3015.1955 3044.1660 3067.9244 3078.1244 3083.0485 3088.0955 3096.7892 3140.7582 3511.0371 1.0756 8.1826 6.3456 5.9100 2.9445 2.4294 2.9776 3.2383 5.3841 1.5343 1.9489 4.1124 2.3479 2.7199 2.9341 2.9339 1.9354 3.0122 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