Gaussian 09 GINC-KIMIK2097 CBGUSER 000017783 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:8,9,10,11,12,2,3,4,5,6,7,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28OC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20607.inp" -scrdir="/scratch/" chk=000017783.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017783 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 28 3 4 8 5 9 6 10 7 11 7 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.3644 0.9708 1.3948 1.3949 1.4964 1.3948 1.4962 1.3949 1.4963 1.395 1.4959 1.3949 1.4959 1.0948 1.0934 1.0955 1.0946 1.0949 1.0943 1.0926 1.0952 1.0958 1.0951 1.0944 1.0947 1.0951 1.0946 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 1 1 5 2 2 2 13 13 14 3 3 3 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 28 4 8 8 5 9 9 6 10 10 7 11 11 7 12 12 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 109.9416 120.0028 119.998 119.9992 119.9971 120.0267 119.9762 120.0002 120.0227 119.9771 120.0093 120.2594 119.7313 119.9986 120.267 119.7344 120.0025 120.0054 119.9921 110.2039 113.5074 111.454 108.2448 109.2818 103.8981 110.2586 112.0682 112.7888 109.0643 108.745 103.6588 114.2415 110.1357 110.866 107.4385 104.491 109.4293 112.3504 110.2861 112.2603 108.8095 103.7741 109.1148 110.4475 112.9305 110.7902 106.7829 109.8426 105.8669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 2 2 2 6 6 6 3 3 11 11 3 3 3 7 7 7 4 4 12 12 4 4 4 7 7 7 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 6 7 7 3 3 3 3 4 4 4 4 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 12 12 5 6 5 9 5 9 6 10 6 10 13 14 15 13 14 15 7 11 7 11 16 17 18 16 17 18 7 12 7 12 19 20 21 19 20 21 1 6 1 6 22 23 24 22 23 24 1 5 1 5 25 26 27 25 26 27 -29.7776 150.2996 0.0095 -179.9823 -179.9902 0.018 -0.0095 179.9959 179.9902 -0.0044 81.4368 -156.9711 -40.0754 -98.5628 23.0292 139.925 -0.0047 -179.9819 179.9871 0.0099 92.8085 -145.5013 -28.9686 -87.1832 34.5069 151.0396 0.0047 179.9911 179.9994 -0.0143 164.432 -74.5599 46.7004 -15.5626 105.4455 -133.2942 -179.9227 0.0 0.0545 179.9773 150.0516 -88.3715 33.5347 -29.9256 91.6514 -146.4425 179.9227 0.0 -0.0637 -179.9864 67.421 -173.0851 -54.5202 -112.5927 6.9012 125.4662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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= 5265 LenP2D= 18168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.59D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00097 0.00208 0.00345 0.00669 0.01018 0.01571 0.01588 0.01612 0.01716 0.01762 0.02116 0.02138 0.02171 0.02307 0.07040 0.07073 0.07084 0.07106 0.07157 0.07195 0.07231 0.07296 0.07321 0.07583 0.15285 0.15429 0.15960 0.16000 0.16001 0.16004 0.16007 0.16022 0.16034 0.16042 0.16083 0.16111 0.16155 0.16189 0.16431 0.17089 0.23214 0.24561 0.25016 0.25072 0.25176 0.25515 0.30818 0.31614 0.32784 0.32867 0.32926 0.33249 0.33853 0.33936 0.34110 0.34136 0.34167 0.34207 0.34223 0.34239 0.34264 0.34292 0.34320 0.34343 0.34499 0.34742 0.35206 0.35478 0.38391 0.43288 0.45310 0.47799 0.48320 0.50084 0.52694 0.54302 0.56558 RFO step: Lambda=-1.55741758D-07. 1 2 3 0.00174477 0.00000262 0.00000000 0.00000252 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 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 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 2.68010 1.86800 2.69768 2.70245 2.88407 2.68922 2.88185 2.69121 2.88124 2.68079 2.87718 2.67564 2.87358 2.09241 2.07841 2.09172 2.09233 2.09220 2.07797 2.07859 2.09179 2.09113 2.09839 2.09820 2.07789 2.09160 2.07836 2.09091 1.92522 2.09533 2.09053 2.09732 2.09378 2.10883 2.08057 2.10374 2.09839 2.08105 2.07005 2.14380 2.06934 2.05933 2.14291 2.08094 2.10543 2.03363 2.14413 1.95017 1.95529 1.94874 1.86911 1.86708 1.86828 1.94700 1.94614 1.95846 1.86743 1.87048 1.86936 1.95119 1.94782 1.94675 1.87263 1.87291 1.86805 1.95380 1.95391 1.95403 1.87936 1.85791 1.85897 1.94816 1.92435 1.94817 1.88330 1.87203 1.88513 0.01180 -3.13167 -0.00342 3.13627 3.13731 -0.00619 0.00465 -3.13592 -3.13607 0.00654 1.06850 -3.11723 -1.02183 -2.07396 0.02350 2.11890 -0.00015 -3.14082 -3.13987 0.00264 2.09660 -2.09974 -0.00259 -1.04688 1.03996 3.13712 -0.00223 3.13828 3.13836 -0.00433 3.11700 -1.06871 1.01989 -0.02359 2.07390 -2.12069 -3.14095 0.00264 -0.00024 -3.13983 2.08280 -2.08813 -0.00195 -1.05787 1.05438 3.14056 -3.14112 -0.00145 0.00152 3.14119 1.06852 -3.12167 -1.02636 -2.07418 0.01882 2.11413 -0.00008 -0.00004 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00005 -0.00002 0.00005 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00009 0.00002 0.00000 -0.00002 0.00008 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00028 0.00005 -0.00012 0.00006 -0.00001 0.00013 -0.00007 -0.00002 -0.00004 -0.00007 -0.00003 0.00003 -0.00005 -0.00003 0.00002 0.00000 -0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00018 0.00005 -0.00009 0.00004 0.00007 -0.00018 0.00011 -0.00009 0.00002 0.00007 -0.00014 -0.00022 0.00036 0.00002 -0.00008 0.00006 0.00008 -0.00018 0.00010 -0.00004 0.00003 0.00000 0.00002 0.00006 -0.00006 -0.00012 0.00016 -0.00008 0.00015 0.00004 -0.00015 0.00003 -0.00002 0.00005 0.00004 -0.00014 0.00004 0.00003 0.00019 0.00012 -0.00033 -0.00009 0.00005 -0.00003 0.00007 0.00005 -0.00004 0.00003 -0.00008 -0.00072 -0.00070 0.00014 0.00009 0.00009 0.00005 -0.00018 -0.00014 -0.00013 -0.00009 -0.00046 -0.00045 -0.00051 -0.00051 -0.00050 -0.00055 0.00005 0.00008 0.00010 0.00012 -0.00282 -0.00260 -0.00273 -0.00286 -0.00265 -0.00278 0.00003 0.00014 -0.00001 0.00009 -0.00028 -0.00023 -0.00016 -0.00023 -0.00018 -0.00011 -0.00019 -0.00021 -0.00022 -0.00024 0.00078 0.00051 0.00079 0.00081 0.00054 0.00082 0.00015 0.00017 0.00005 0.00007 0.00024 0.00021 0.00018 0.00034 0.00032 0.00029 -0.00009 -0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00010 -0.00006 -0.00002 -0.00007 0.00003 0.00002 -0.00004 -0.00002 0.00006 -0.00001 0.00001 0.00006 0.00001 -0.00001 0.00002 0.00000 -0.00006 0.00005 -0.00004 -0.00001 0.00001 0.00020 -0.00001 0.00005 -0.00004 -0.00003 -0.00003 0.00006 0.00002 -0.00009 0.00007 0.00003 -0.00008 0.00005 0.00003 0.00004 -0.00007 0.00007 -0.00002 -0.00005 0.00002 0.00001 -0.00006 -0.00001 -0.00007 0.00010 0.00026 0.00006 -0.00016 -0.00009 -0.00027 0.00019 0.00004 -0.00006 0.00000 0.00001 0.00007 -0.00005 0.00019 -0.00003 -0.00034 0.00032 0.00000 -0.00014 0.00006 0.00000 -0.00012 0.00006 0.00000 0.00000 -0.00084 -0.00063 0.00037 0.00077 0.00026 0.00067 -0.00029 -0.00060 -0.00019 -0.00049 -0.00265 -0.00264 -0.00254 -0.00276 -0.00275 -0.00265 -0.00018 -0.00007 -0.00057 -0.00047 -0.00132 -0.00121 -0.00104 -0.00092 -0.00082 -0.00064 0.00002 -0.00010 0.00033 0.00021 0.00169 0.00168 0.00158 0.00139 0.00138 0.00127 0.00013 -0.00010 0.00003 -0.00020 0.00040 0.00094 0.00050 0.00051 0.00105 0.00061 -0.00004 0.00017 0.00007 0.00029 -0.00154 -0.00143 -0.00151 -0.00167 -0.00155 -0.00163 0.00019 -0.00001 -0.00010 0.00005 -0.00002 0.00015 -0.00001 -0.00012 -0.00011 -0.00009 -0.00010 0.00006 -0.00003 -0.00007 0.00000 0.00006 -0.00002 -0.00004 0.00010 0.00002 -0.00002 0.00002 -0.00001 -0.00004 0.00004 -0.00004 0.00000 0.00001 0.00002 0.00004 -0.00004 0.00000 0.00004 -0.00021 0.00017 -0.00007 -0.00007 0.00014 -0.00011 -0.00030 0.00041 0.00005 -0.00004 -0.00001 0.00015 -0.00020 0.00005 -0.00002 0.00004 -0.00006 0.00000 -0.00001 0.00004 0.00014 0.00023 -0.00024 0.00006 -0.00023 0.00004 0.00007 -0.00009 0.00005 0.00004 -0.00007 -0.00001 0.00023 0.00016 -0.00022 -0.00001 -0.00009 -0.00009 0.00003 0.00007 -0.00007 0.00002 0.00004 -0.00008 -0.00156 -0.00133 0.00051 0.00087 0.00035 0.00071 -0.00047 -0.00073 -0.00032 -0.00058 -0.00311 -0.00309 -0.00305 -0.00327 -0.00325 -0.00320 -0.00012 0.00001 -0.00048 -0.00034 -0.00414 -0.00382 -0.00378 -0.00379 -0.00346 -0.00342 0.00005 0.00004 0.00031 0.00030 0.00141 0.00146 0.00142 0.00115 0.00120 0.00116 -0.00006 -0.00031 -0.00019 -0.00044 0.00118 0.00145 0.00129 0.00132 0.00159 0.00143 0.00011 0.00034 0.00012 0.00036 -0.00131 -0.00122 -0.00133 -0.00132 -0.00123 -0.00134 2.68029 1.86799 2.69758 2.70250 2.88405 2.68936 2.88183 2.69109 2.88113 2.68070 2.87708 2.67570 2.87355 2.09234 2.07841 2.09178 2.09231 2.09216 2.07808 2.07861 2.09177 2.09115 2.09838 2.09815 2.07793 2.09156 2.07836 2.09092 1.92524 2.09537 2.09049 2.09732 2.09382 2.10862 2.08074 2.10367 2.09833 2.08119 2.06994 2.14350 2.06975 2.05939 2.14286 2.08093 2.10558 2.03343 2.14417 1.95015 1.95533 1.94868 1.86912 1.86707 1.86832 1.94713 1.94637 1.95821 1.86749 1.87025 1.86940 1.95126 1.94773 1.94680 1.87267 1.87284 1.86804 1.95403 1.95407 1.95381 1.87936 1.85782 1.85888 1.94819 1.92441 1.94809 1.88332 1.87207 1.88505 0.01024 -3.13300 -0.00292 3.13713 3.13766 -0.00548 0.00418 -3.13665 -3.13639 0.00596 1.06539 -3.12032 -1.02488 -2.07722 0.02026 2.11569 -0.00027 -3.14081 -3.14034 0.00230 2.09246 -2.10356 -0.00636 -1.05067 1.03650 3.13370 -0.00217 3.13831 3.13867 -0.00403 3.11841 -1.06725 1.02131 -0.02244 2.07509 -2.11953 -3.14101 0.00233 -0.00043 -3.14027 2.08398 -2.08668 -0.00065 -1.05656 1.05597 -3.14120 -3.14101 -0.00111 0.00165 3.14155 1.06721 -3.12289 -1.02768 -2.07550 0.01759 2.11279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000022 0.007582 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.462110e-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 R26 R27 R28 1 1 2 2 2 3 3 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 28 3 4 8 5 9 6 10 7 11 7 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.4182 0.9885 1.4276 1.4301 1.5262 1.4231 1.525 1.4241 1.5247 1.4186 1.5225 1.4159 1.5206 1.1073 1.0998 1.1069 1.1072 1.1071 1.0996 1.0999 1.1069 1.1066 1.1104 1.1103 1.0996 1.1068 1.0998 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 1 1 5 2 2 2 13 13 14 3 3 3 16 16 17 4 4 4 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 28 4 8 8 5 9 9 6 10 10 7 11 11 7 12 12 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 110.3071 120.0537 119.7788 120.1675 119.9649 120.8272 119.2078 120.5353 120.2292 119.2355 118.605 122.8305 118.5646 117.9912 122.7796 119.2292 120.6323 116.5182 122.8494 111.7364 112.03 111.6547 107.0923 106.9759 107.0445 111.5548 111.5057 112.2113 106.9958 107.1704 107.1064 111.7948 111.6017 111.5408 107.2938 107.3097 107.0312 111.9448 111.9507 111.9579 107.6795 106.4502 106.5111 111.6211 110.2569 111.6217 107.9051 107.2596 108.01 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 2 2 2 6 6 6 3 3 11 11 3 3 3 7 7 7 4 4 12 12 4 4 4 7 7 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 7 7 3 3 3 3 4 4 4 4 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 12 5 6 5 9 5 9 6 10 6 10 13 14 15 13 14 15 7 11 7 11 16 17 18 16 17 18 7 12 7 12 19 20 21 19 20 21 1 6 1 6 22 23 24 22 23 24 1 5 1 5 25 26 27 25 26 0.6759 -179.4316 -0.1961 179.6949 179.7545 -0.3545 0.2666 -179.6748 -179.6837 0.3748 61.2205 -178.6039 -58.5466 -118.829 1.3467 121.4039 -0.0085 -179.9559 -179.9012 0.1514 120.1265 -120.3063 -0.1482 -59.9817 59.5855 179.7436 -0.1275 179.8099 179.8145 -0.248 178.5907 -61.2323 58.4355 -1.3516 118.8255 -121.5067 -179.9632 0.1513 -0.0135 -179.899 119.3358 -119.6409 -0.1115 -60.6116 60.4117 -180.0589 -179.973 -0.0831 0.0873 179.9772 61.2215 -178.8585 -58.806 -118.8418 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:8,9,10,11,12,2,3,4,5,6,7,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28OC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.154203 0.000000 3.661794 1.394780 0.000000 3.661798 1.394939 2.416002 0.000000 2.389749 2.415813 1.394801 2.789647 0.000000 2.389753 2.416074 2.789842 1.394901 2.416002 0.000000 1.364401 2.789802 2.416111 2.416036 1.394952 1.394917 0.000000 5.650604 1.496401 2.504326 2.504478 3.786391 3.786639 4.286203 0.000000 4.893551 2.504545 1.496237 3.786650 2.503926 4.286078 3.786308 2.891658 0.000000 4.893691 2.504665 3.786622 1.496277 4.285924 2.504058 3.786311 2.891775 5.008204 0.000000 2.821533 3.788115 2.507224 4.285573 1.495937 3.783920 2.500701 5.010641 2.896210 5.781848 0.000000 2.821606 3.788386 4.285724 2.507366 3.783912 1.495893 2.500672 5.010940 5.781959 2.896500 5.000103 0.000000 6.115826 2.137642 2.959679 3.082171 4.228378 4.315143 4.776081 1.094839 3.144623 3.379513 5.368846 5.509739 0.000000 6.168695 2.177136 3.407322 2.674323 4.570739 4.054014 4.827605 1.093387 3.929306 2.489544 5.890943 5.047676 1.773056 0.000000 6.136454 2.153716 2.710150 3.334014 4.065473 4.505552 4.796556 1.095497 2.610160 3.824755 5.087754 5.804380 1.786308 1.723666 0.000000 5.304351 3.042284 2.137969 4.286957 3.001357 4.776619 4.258092 3.302878 1.094554 5.460715 3.229876 6.245681 3.781814 4.207993 2.710322 0.000000 4.966093 3.361031 2.160689 4.528756 2.693011 4.805631 4.057762 3.864953 1.094914 5.834016 2.566765 6.274821 3.930943 4.934346 3.653926 1.783193 0.000000 5.743401 2.683003 2.168998 4.055659 3.385153 4.817063 4.550817 2.522902 1.094283 5.053766 3.903955 6.288619 2.486713 3.583026 2.188604 1.779133 1.721090 0.000000 4.938146 3.428443 4.590201 2.185224 4.838046 2.666956 4.053277 3.957317 5.913711 1.092633 6.308377 2.464408 4.347474 3.554293 4.911110 6.406865 6.658282 6.018883 0.000000 5.447336 2.909637 4.193201 2.136931 4.775015 3.128135 4.347778 3.046596 5.308627 1.095176 6.244388 3.472095 3.753785 2.370320 3.768565 5.558402 6.245772 5.361830 1.763653 0.000000 5.642862 2.736920 4.079890 2.146552 4.787160 3.298496 4.476107 2.678699 5.114243 1.095816 6.257505 3.774143 2.847553 2.217720 3.708956 5.672620 5.921677 4.931435 1.730280 1.788474 0.000000 2.492605 4.543696 3.381042 4.807425 2.164040 4.045122 2.673632 5.856520 3.898031 6.277557 1.095125 5.037097 6.308823 6.647597 5.942961 4.067179 3.619375 4.941596 6.687659 6.690334 6.888033 0.000000 3.231215 4.266775 3.013658 4.776891 2.137922 4.278724 3.030352 5.427565 3.247165 6.246537 1.094383 5.443039 5.577826 6.374744 5.584087 3.807738 2.619553 4.095033 6.725346 6.847401 6.593523 1.780396 0.000000 3.799697 4.062547 2.696934 4.810370 2.162644 4.532503 3.363319 5.069872 2.562363 6.281415 1.094741 5.834015 5.470507 5.987741 4.909924 2.599179 2.176302 3.614541 6.936424 6.615368 6.720222 1.722977 1.783472 0.000000 3.492179 4.166204 4.780925 2.866958 4.383963 2.140472 3.175163 5.260530 6.250827 2.954634 5.611875 1.095133 5.571910 5.261216 6.181075 6.850160 6.700663 6.625474 2.273134 3.734578 3.598451 5.746328 5.881051 6.501138 0.000000 2.378139 4.584075 4.816138 3.431037 4.016827 2.170660 2.625470 5.916216 6.286465 3.980138 4.983860 1.094603 6.424184 6.038928 6.639007 6.713156 6.653632 6.919657 3.537731 4.498560 4.858730 4.797988 5.409418 5.886243 1.757764 0.000000 3.628484 4.113610 4.786909 2.786511 4.444152 2.144983 3.254860 5.170092 6.256969 2.783211 5.705503 1.095438 5.798879 4.999597 5.912106 6.585776 6.882122 6.735483 2.271191 3.040951 3.788174 5.708760 6.279399 6.427929 1.792683 1.747513 0.000000 0.970783 4.577450 3.837666 4.307738 2.470831 3.151802 1.925490 6.051200 4.869050 5.625469 2.409974 3.705717 6.417169 6.696780 6.478176 5.325546 4.725674 5.750642 5.728388 6.233027 6.275175 2.001682 2.589630 3.448844 4.248030 3.256503 4.572580 0.000000 1.0562638 1.0454878 0.5346972 -9.88637 -9.88458 -9.88194 -9.87787 -9.87397 -9.87393 -9.86662 -0.97579 -0.78340 -0.72348 -0.70366 -0.65864 -0.64317 -0.62693 -0.59141 -0.56971 -0.52489 -0.49401 -0.46919 -0.44348 -0.40151 -0.39422 -0.37937 -0.37100 -0.36424 -0.35743 -0.35492 -0.35000 -0.34622 -0.33896 -0.33254 -0.32378 -0.31586 -0.30358 -0.29411 -0.28197 -0.26964 -0.25450 -0.18895 -0.17322 -0.00971 0.00111 0.04492 0.09324 0.09733 0.10830 0.11486 0.12113 0.12320 0.13424 0.14056 0.14099 0.15045 0.15249 0.16877 0.17319 0.18745 0.18897 0.19413 0.19566 0.20103 0.21469 0.21714 0.22465 0.23101 0.24864 0.28140 0.28415 0.28960 0.29362 0.30683 0.31184 0.31631 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.13220 0.85956 0.94229 0.87732 1.18671 1.04671 1.26250 0.36141 0.27057 0.47823 1.17428 0.81382 0.74858 0.38168 0.93143 0.89782 0.80127 -0.10106 -0.04256 0.21182 1.17430 0.81382 0.75044 0.38566 0.91134 0.92009 0.79061 -0.07546 -0.10476 0.20473 1.17431 0.81381 0.75129 0.38652 0.91120 0.92207 0.78694 -0.09503 -0.10722 0.21198 1.17424 0.81390 0.74464 0.37155 0.89295 0.92633 0.82444 -0.05133 -0.06480 0.24433 1.17427 0.81387 0.74942 0.37858 0.90118 0.92573 0.80488 -0.02715 -0.11358 0.23537 1.17430 0.81380 0.76544 0.31877 0.98002 0.76702 0.84211 0.19117 0.05519 0.20807 1.17413 0.81425 0.72177 0.72169 0.94251 0.89305 0.92249 0.27247 0.17117 0.25081 1.17413 0.81425 0.72195 0.72139 0.90393 0.93089 0.92417 0.19398 0.24307 0.25441 1.17413 0.81425 0.72211 0.72322 0.90580 0.93021 0.92287 0.20077 0.25171 0.24049 1.17413 0.81428 0.71956 0.72849 0.90881 0.92543 0.92615 0.19504 0.25751 0.24058 1.17413 0.81427 0.72193 0.71893 0.89513 0.94140 0.92083 0.19214 0.28116 0.21288 0.51368 0.24691 0.51759 0.23174 0.51587 0.24704 0.51315 0.24359 0.51667 0.24449 0.51646 0.23500 0.51768 0.22407 0.51324 0.24688 0.51482 0.25027 0.51542 0.26048 0.51294 0.24465 0.51382 0.22641 0.51388 0.26069 0.51227 0.21007 0.51417 0.26037 0.49243 0.14246 1.4418 0.6639 -0.7716 1.7649 -66.9899 -70.7216 -74.4338 -4.6837 -0.6019 2.8089 3.7252 -0.0065 -3.7187 -4.6837 -0.6019 2.8089 -0.1650 -11.2649 0.1739 14.4116 -7.3580 0.8911 0.2969 -3.0155 -8.6645 2.1467 -1454.8454 -1340.0270 -111.3887 2.9437 3.4565 -43.8788 22.7040 -0.3275 0.3688 -458.9373 -251.8683 -237.6759 3.0015 -7.2586 -0.7545 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 0 148.1171 AuxInfo=1/0/N:8,9,10,11,12,2,3,4,5,6,7,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28OC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.233045 0.000000 3.750515 1.427553 0.000000 3.710573 1.430076 2.475448 0.000000 2.464581 2.468278 1.423073 2.854540 0.000000 2.410250 2.478452 2.868585 1.424125 2.489228 0.000000 1.418246 2.815291 2.443493 2.434257 1.418612 1.415888 0.000000 5.759159 1.526186 2.555636 2.562804 3.863866 3.874582 4.341470 0.000000 5.007960 2.568034 1.525008 3.878923 2.543385 4.393536 3.839385 2.967078 0.000000 4.954294 2.562282 3.873123 1.524686 4.379219 2.544360 3.832464 2.964660 5.129762 0.000000 2.871625 3.886057 2.587008 4.375747 1.522537 3.857370 2.529047 5.142507 2.993144 5.900214 0.000000 2.792244 3.891765 4.388326 2.585607 3.862256 1.520631 2.533721 5.148136 5.912977 2.992522 5.054987 0.000000 6.260348 2.192468 2.891941 3.295663 4.234799 4.527142 4.863503 1.107257 2.948101 3.710034 5.371749 5.825456 0.000000 6.247911 2.190467 3.480077 2.666347 4.657514 4.087767 4.862145 1.099848 4.058885 2.450974 6.041467 5.124066 1.775259 0.000000 6.254328 2.191167 2.872656 3.309465 4.218840 4.534122 4.858086 1.106891 2.915597 3.740980 5.348523 5.838090 1.779580 1.774417 0.000000 5.229940 3.305113 2.189124 4.531021 2.867148 4.907753 4.203080 3.725999 1.107215 5.813927 2.956047 6.395590 3.869422 4.791438 3.400424 0.000000 5.225734 3.305558 2.188456 4.528457 2.863689 4.904190 4.199526 3.731535 1.107145 5.810169 2.952081 6.391867 3.437970 4.805012 3.839762 1.779981 0.000000 5.906973 2.680311 2.191493 4.106502 3.471618 4.921918 4.633909 2.462280 1.099617 5.111140 4.084949 6.427349 2.275409 3.543131 2.242889 1.775933 1.775145 0.000000 4.922014 3.483058 4.660924 2.186291 4.894497 2.638061 4.048723 4.055852 6.028930 1.099940 6.377119 2.473082 4.774602 3.533188 4.814537 6.677521 6.666112 6.116997 0.000000 5.632806 2.897596 4.244092 2.189209 4.898312 3.277490 4.481792 2.945413 5.355724 1.106930 6.399939 3.736908 3.854673 2.257279 3.450233 5.917917 6.179872 5.204501 1.777372 0.000000 5.648611 2.877903 4.227354 2.188179 4.893615 3.292317 4.490372 2.911851 5.329273 1.106578 6.394811 3.767665 3.377138 2.240419 3.844419 6.155265 5.892646 5.169492 1.777269 1.779701 0.000000 2.865786 4.533742 3.322108 4.885178 2.194262 4.212852 2.862907 5.819688 3.751661 6.381533 1.110419 5.249844 6.193036 6.676108 5.907037 3.440704 3.873511 4.821532 6.772758 6.789200 7.018677 0.000000 2.862969 4.535318 3.323816 4.884220 2.194259 4.211011 2.861589 5.823711 3.753168 6.378938 1.110318 5.247448 5.931406 6.686189 6.172591 3.878455 3.438779 4.821977 6.762427 7.020953 6.788443 1.792956 0.000000 3.961526 4.132312 2.710938 4.924789 2.186133 4.670780 3.457766 5.145469 2.506028 6.429295 1.099571 5.985760 5.240813 6.150746 5.211942 2.299482 2.295432 3.586752 7.043100 6.847007 6.834717 1.770201 1.770822 0.000000 3.544250 4.275778 4.917836 2.931451 4.518386 2.185795 3.267364 5.389208 6.419335 2.989210 5.739487 1.106828 5.940962 5.237776 6.221188 7.042473 6.807132 6.851759 2.296076 3.896098 3.496138 6.076307 5.801750 6.637373 0.000000 2.261638 4.641517 4.853598 3.480032 4.019374 2.163335 2.600893 6.015156 6.344889 4.075990 4.942878 1.099823 6.656778 6.106746 6.659367 6.733600 6.734923 7.001036 3.563521 4.795703 4.833804 4.997060 5.001565 5.971850 1.784148 0.000000 3.569037 4.263875 4.917674 2.915902 4.528761 2.185524 3.280525 5.368382 6.420392 2.960485 5.756862 1.106461 6.186077 5.201262 5.944576 6.817569 7.040098 6.848113 2.282373 3.428241 3.890372 5.828224 6.090667 6.652404 1.782145 1.785039 0.000000 0.988502 4.687001 3.913893 4.421078 2.501449 3.246875 1.990389 6.193109 4.945400 5.771601 2.338757 3.777907 6.617923 6.811480 6.603479 5.040712 5.040086 5.944293 5.835693 6.415224 6.429824 2.189140 2.194478 3.427950 4.507936 3.219550 4.530051 0.000000 1.0135057 1.0064832 0.5132075 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. 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 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 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= 5245 LenP2D= 18029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.12D-04 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 -502.989182303606 -503.097316135057 -0.108133831451 -503.295605877466 -0.198289742409 -503.297036069184 -0.001430191719 -503.306699287903 -0.009663218718 -503.307019128643 -0.000319840741 -503.307027272156 -0.000008143513 -503.307030064200 -0.000002792043 -503.306989469033 0.000040595167 -503.306989565217 -0.000000096184 -503.306989714726 -0.000000149509 -503.306989826920 -0.000000112194 -503.306989833165 -0.000000006245 -503.306989833252 -0.000000000087 -503.306989833257 -0.000000000005 -503.306989833268 -0.000000000010 -503.306989833 16 5.016358314497e+02 -2.617770867954e+03 8.895878567454e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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. 5.67231434e-01 2.61211406e-01 -3.03578539e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017833513 -0.032955395 0.002974268 -0.002299871 0.012969511 0.003072906 0.006266313 0.004711204 -0.003729702 -0.007886900 -0.000430990 -0.001217790 0.013405002 -0.002185148 0.003717877 -0.012683101 -0.015653188 0.002578872 0.002161511 0.027099473 -0.001855239 0.000267029 0.009412116 0.007744170 0.008365517 0.003982014 -0.008820035 -0.008711851 0.003623545 -0.006054466 0.005486527 -0.005556591 0.005936181 -0.004606320 -0.011029150 0.002716474 0.002110131 0.007192990 -0.006113454 -0.007094360 0.000064617 -0.001523390 0.007201891 0.002744952 -0.000540392 0.006375700 0.002982352 0.006439331 0.005367999 -0.005363483 0.001057399 -0.002917272 0.006470325 0.001596461 -0.002622148 -0.006441251 0.001382651 -0.003548861 0.006339942 0.005321353 0.000652185 0.007861027 -0.000393379 -0.001674614 -0.008496929 0.001392853 0.007765259 -0.002765824 -0.006984366 0.004202872 0.004021893 -0.001357081 -0.007632800 0.001739686 -0.004241939 0.004823952 -0.004219015 -0.000766282 -0.007005604 0.003317150 0.001939616 0.012065324 -0.009435837 -0.004272899 0.032955395 0.007747622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.322069639860 -503.322164644926 -0.000095005066 -503.322164134014 0.000000510912 -503.322125581524 0.000038552490 -503.322125907322 -0.000000325798 -503.322125839362 0.000000067960 -503.322125942488 -0.000000103127 -503.322125943502 -0.000000001013 -503.322125943798 -0.000000000296 -503.322125943833 -0.000000000035 -503.322125943827 0.000000000006 -503.322125944 11 5.006605054267e+02 -2.589406819137e+03 8.759719826059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777769 -9.944430 -9.900824 -9.900438 -9.899607 -9.898095 -9.895024 -9.893893 -9.885633 -9.881381 -9.880662 -9.872930 -0.954132 -0.771616 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1.360793 1.500259 1.443358 1.322108 2.319053 1.870675 1.927520 2.020676 2.232451 2.033751 2.190974 2.072451 1.477746 2.175279 2.622969 2.455567 1.392547 2.017702 1.820110 1.566505 2.476418 2.121276 1.553089 1.770684 1.915438 2.890691 3.168572 2.425082 2.726793 2.532230 2.321469 2.327014 2.674364 2.643524 3.008164 3.204414 3.074661 2.896515 2.886397 2.797567 2.703716 2.510531 2.729764 2.514079 2.538921 2.875278 2.822681 2.840433 2.749819 2.587223 2.719485 2.760658 2.609560 2.907474 2.874404 2.761689 2.778605 2.685281 3.162484 2.699590 2.671458 2.689456 5.066164 57.413486 57.413691 57.414978 57.396577 57.393773 57.394160 57.391883 57.393262 57.397159 57.396432 57.391465 105.845572 5.006605054267D+02 PT2829.900S 2017-04-22T16:02:55.000+02:00 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.417493 0.182924 0.229231 0.244137 0.123752 0.157417 -0.115887 -0.884342 -0.882179 -0.885553 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0.62035 0.65907 0.70277 0.75038 0.76629 0.78552 0.81565 0.85331 0.87802 0.90131 0.94062 0.95677 0.97249 0.98178 1.01448 1.01614 1.02576 1.04770 1.08062 1.09026 1.10555 1.10911 1.12371 1.14366 1.15760 1.17057 1.17702 1.19766 1.20160 1.26285 1.27922 1.31894 1.32027 1.34671 1.38383 1.40616 1.73313 22.31834 22.59396 22.60058 22.63088 22.64147 22.65144 22.65417 22.66694 22.72661 22.74333 22.88196 41.53542 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77777 -9.94443 -9.90082 -9.90044 -9.89961 -9.89810 -9.89502 -9.89389 -9.88563 -9.88138 -9.88066 -9.87293 -0.95413 -0.77162 -0.71551 -0.69651 -0.65526 -0.63819 -0.62477 -0.58667 -0.57021 -0.51784 -0.49178 -0.46258 -0.43461 -0.39122 -0.39049 -0.37158 -0.36732 -0.36235 -0.36048 -0.34944 -0.34853 -0.34250 -0.33910 -0.33260 -0.32176 -0.31444 -0.31218 -0.30302 -0.28273 -0.27277 -0.25426 -0.19004 -0.17243 -0.01819 -0.00732 0.03936 0.09006 0.09062 0.09452 0.10913 0.11377 0.11995 0.13121 0.14154 0.14400 0.14888 0.16198 0.16356 0.16712 0.16744 0.16904 0.18556 0.18711 0.19747 0.19922 0.21016 0.21991 0.23566 0.24320 0.26526 0.27214 0.27698 0.28554 0.29289 0.30041 0.31376 0.31465 0.31714 0.32897 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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0.72027 0.74342 0.89281 0.92385 0.91614 0.20500 0.26303 0.22522 1.17418 0.81431 0.71616 0.76162 0.90216 0.91771 0.91410 0.21226 0.27768 0.21599 1.17417 0.81430 0.72033 0.73168 0.88567 0.93484 0.91480 0.19363 0.27515 0.20919 0.50956 0.25948 0.51539 0.23124 0.50984 0.25956 0.50931 0.25937 0.50935 0.25905 0.51483 0.22970 0.51492 0.22909 0.50916 0.25909 0.50940 0.25897 0.50751 0.25887 0.50747 0.25806 0.51239 0.21634 0.50895 0.26794 0.50846 0.20918 0.50921 0.26822 0.48509 0.14755 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.444344 0.156720 0.221884 0.215295 0.172975 0.140880 -0.052057 -0.880935 -0.879758 -0.878180 -0.906164 -0.853748 0.230951 0.253363 0.230597 0.231325 0.231599 0.255472 0.255990 0.231752 0.231632 0.233621 0.234466 0.271268 0.223117 0.282354 0.222570 0.367355 0.00000 6.63058728e-01 2.44930268e-01 1.28899424e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6853 0.6226 0.0328 1.7969 -65.8312 -69.8513 -76.0832 -5.4697 -0.0567 0.0069 4.7573 0.7373 -5.4946 -5.4697 -0.0567 0.0069 1.8395 -12.6476 4.2458 17.6888 -8.6150 1.1578 0.5951 -3.3671 1.5613 0.2579 -1491.5909 -1384.3271 -113.6348 0.9415 -3.7633 -56.3803 -11.8548 -3.8102 -11.0175 -472.1707 -265.1508 -254.3179 -3.0146 -2.2764 -2.0618 0 -503.3221259 5.119E-9 3.061E-5 3.5369718,0.5481561,-4.0851279,-4.0665588,-0.0421897,0.0051001 C01 [X(C11H16O1)] 0.6630587 0.2449303 0.0128899 @ 0.000027328 0.000086565 0.000033729 0.000006458 0.000021190 0.000019920 0.000006589 -0.000010694 -0.000018696 -0.000031146 -0.000064432 -0.000026292 0.000003331 0.000040937 -0.000007418 -0.000006503 0.000084490 -0.000003378 0.000009093 -0.000136181 0.000015943 -0.000031283 -0.000001548 -0.000019225 0.000002046 -0.000055199 0.000013196 0.000012795 -0.000020138 -0.000004650 -0.000035255 -0.000071452 0.000002338 -0.000007977 -0.000032380 -0.000048609 -0.000000240 0.000005883 0.000011224 -0.000004013 -0.000006367 -0.000011169 -0.000000223 -0.000000385 0.000008305 0.000008276 0.000052893 -0.000010137 0.000011598 -0.000018552 0.000002094 -0.000026391 0.000038080 0.000014906 -0.000007504 -0.000017977 0.000017388 -0.000001043 -0.000001827 0.000003510 -0.000005815 -0.000004080 0.000002823 0.000027451 0.000030527 0.000007447 0.000025874 0.000054749 -0.000000390 0.000022094 0.000046696 -0.000020894 -0.000001559 0.000005037 0.000029171 0.000013573 -0.000004281 -0.000009773 0.000013966 -0.000016298 0.000023194 -0.000031521 -0.000005258 -0.000024559 148.1171 AuxInfo=1/0/N:8,9,10,11,12,2,3,4,5,6,7,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28OC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000017783 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:8,9,10,11,12,2,3,4,5,6,7,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28OC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27551.inp" -scrdir="/scratch/" chk=000017783-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 000017783 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000254 0.000084 0.067927 0.016643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.627830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 709.4521926218 152 352 152 45 45 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 0 148.1171 AuxInfo=1/0/N:8,9,10,11,12,2,3,4,5,6,7,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28OC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.233045 0.000000 3.750514 1.427552 0.000000 3.710573 1.430076 2.475449 0.000000 2.464581 2.468277 1.423072 2.854540 0.000000 2.410250 2.478451 2.868585 1.424125 2.489229 0.000000 1.418246 2.815290 2.443493 2.434257 1.418612 1.415889 0.000000 5.759159 1.526187 2.555637 2.562804 3.863866 3.874583 4.341470 0.000000 5.007960 2.568034 1.525008 3.878924 2.543384 4.393536 3.839384 2.967079 0.000000 4.954295 2.562282 3.873124 1.524686 4.379219 2.544360 3.832464 2.964661 5.129762 0.000000 2.871624 3.886056 2.587008 4.375748 1.522537 3.857370 2.529046 5.142507 2.993144 5.900215 0.000000 2.792244 3.891765 4.388326 2.585607 3.862256 1.520631 2.533721 5.148136 5.912977 2.992522 5.054987 0.000000 6.260347 2.192468 2.891941 3.295663 4.234798 4.527141 4.863503 1.107257 2.948102 3.710034 5.371749 5.825456 0.000000 6.247910 2.190468 3.480077 2.666347 4.657514 4.087767 4.862145 1.099848 4.058885 2.450974 6.041467 5.124065 1.775260 0.000000 6.254328 2.191167 2.872657 3.309466 4.218839 4.534121 4.858086 1.106891 2.915598 3.740980 5.348524 5.838089 1.779581 1.774417 0.000000 5.229940 3.305112 2.189123 4.531021 2.867148 4.907754 4.203079 3.725998 1.107215 5.813927 2.956047 6.395589 3.869422 4.791439 3.400424 0.000000 5.225734 3.305558 2.188457 4.528457 2.863689 4.904191 4.199527 3.731535 1.107145 5.810169 2.952082 6.391867 3.437970 4.805012 3.839763 1.779981 0.000000 5.906973 2.680311 2.191493 4.106502 3.471618 4.921919 4.633908 2.462280 1.099617 5.111140 4.084950 6.427349 2.275409 3.543132 2.242889 1.775933 1.775144 0.000000 4.922013 3.483058 4.660924 2.186291 4.894496 2.638060 4.048723 4.055852 6.028930 1.099940 6.377119 2.473081 4.774602 3.533187 4.814537 6.677520 6.666112 6.116997 0.000000 5.632806 2.897596 4.244092 2.189209 4.898312 3.277490 4.481792 2.945413 5.355724 1.106929 6.399939 3.736908 3.854673 2.257278 3.450232 5.917917 6.179873 5.204501 1.777372 0.000000 5.648611 2.877904 4.227354 2.188179 4.893615 3.292317 4.490373 2.911851 5.329273 1.106578 6.394811 3.767665 3.377138 2.240419 3.844419 6.155265 5.892646 5.169492 1.777270 1.779701 0.000000 2.865786 4.533742 3.322108 4.885179 2.194262 4.212853 2.862907 5.819688 3.751660 6.381534 1.110419 5.249844 6.193036 6.676109 5.907037 3.440704 3.873511 4.821532 6.772758 6.789200 7.018677 0.000000 2.862969 4.535317 3.323815 4.884221 2.194259 4.211011 2.861589 5.823711 3.753168 6.378938 1.110317 5.247448 5.931406 6.686189 6.172591 3.878455 3.438780 4.821977 6.762427 7.020953 6.788444 1.792956 0.000000 3.961526 4.132311 2.710937 4.924789 2.186133 4.670780 3.457766 5.145468 2.506026 6.429295 1.099571 5.985759 5.240812 6.150746 5.211942 2.299482 2.295431 3.586751 7.043099 6.847006 6.834716 1.770201 1.770822 0.000000 3.544250 4.275778 4.917836 2.931451 4.518386 2.185796 3.267365 5.389208 6.419335 2.989211 5.739488 1.106828 5.940962 5.237775 6.221188 7.042473 6.807133 6.851759 2.296076 3.896099 3.496138 6.076308 5.801750 6.637373 0.000000 2.261638 4.641517 4.853598 3.480033 4.019375 2.163336 2.600894 6.015156 6.344889 4.075991 4.942878 1.099824 6.656779 6.106746 6.659368 6.733601 6.734924 7.001037 3.563521 4.795703 4.833804 4.997060 5.001565 5.971850 1.784149 0.000000 3.569037 4.263876 4.917674 2.915902 4.528761 2.185523 3.280526 5.368383 6.420392 2.960485 5.756862 1.106461 6.186077 5.201262 5.944576 6.817569 7.040099 6.848113 2.282373 3.428241 3.890373 5.828225 6.090667 6.652404 1.782146 1.785039 0.000000 0.988502 4.687001 3.913893 4.421079 2.501449 3.246876 1.990390 6.193109 4.945400 5.771602 2.338757 3.777908 6.617923 6.811480 6.603480 5.040712 5.040087 5.944293 5.835693 6.415224 6.429825 2.189140 2.194477 3.427950 4.507937 3.219551 4.530052 0.000000 C11H16O 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 0 148.1171 AuxInfo=1/0/N:8,9,10,11,12,2,3,4,5,6,7,1/E:(2,3)(4,5)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:28OC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0135055 1.0064833 0.5132075 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= 5245 LenP2D= 18029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.12D-04 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 -503.033476526775 -503.129756089986 -0.096279563211 -503.310587763323 -0.180831673337 -503.313491705674 -0.002903942351 -503.321630771039 -0.008139065365 -503.322093843634 -0.000463072595 -503.322107190235 -0.000013346600 -503.322111140651 -0.000003950417 -503.322080463184 0.000030677467 -503.322080494597 -0.000000031413 -503.322080628940 -0.000000134343 -503.322080692129 -0.000000063188 -503.322080702382 -0.000000010254 -503.322080702664 -0.000000000282 -503.322080702679 -0.000000000015 -503.322080702682 -0.000000000003 -503.322080703 16 5.006606439129e+02 -2.589406943230e+03 8.759720259928e+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=69409913. 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= 5.53D-15 1.15D-09 XBig12= 2.59D+02 9.39D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 7.85D+01 1.95D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.08D-01 4.12D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 2.09D-05 4.45D-04. 42 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 2.74D-09 5.15D-06. 4 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 1.98D-13 5.79D-08. 2 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 4.28D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 384 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.337 1.289 146.419 0.022 0.006 73.188 262.123 2.826 270.825 0.060 -0.001 120.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1196.200S 2017-04-22T16:07:57.000+02:00 -18.77778 -9.94443 -9.90082 -9.90043 -9.89961 -9.89808 -9.89502 -9.89390 -9.88563 -9.88138 -9.88066 -9.87294 -0.95414 -0.77161 -0.71551 -0.69650 -0.65526 -0.63818 -0.62477 -0.58668 -0.57021 -0.51784 -0.49178 -0.46258 -0.43461 -0.39121 -0.39049 -0.37158 -0.36733 -0.36234 -0.36048 -0.34944 -0.34853 -0.34250 -0.33909 -0.33260 -0.32176 -0.31444 -0.31218 -0.30302 -0.28273 -0.27276 -0.25426 -0.19004 -0.17243 -0.01820 -0.00730 0.03936 0.09005 0.09062 0.09452 0.10911 0.11378 0.11995 0.13121 0.14155 0.14399 0.14888 0.16198 0.16356 0.16712 0.16744 0.16902 0.18556 0.18710 0.19747 0.19920 0.21016 0.21990 0.23566 0.24318 0.26523 0.27218 0.27695 0.28554 0.29289 0.30040 0.31375 0.31464 0.31714 0.32883 0.33038 0.34761 0.35312 0.36901 0.37821 0.38962 0.41312 0.42631 0.42783 0.43448 0.44712 0.45689 0.46331 0.46917 0.48215 0.49975 0.51032 0.51229 0.51738 0.54838 0.61058 0.61145 0.62033 0.65904 0.70277 0.75038 0.76629 0.78551 0.81564 0.85332 0.87803 0.90130 0.94062 0.95676 0.97247 0.98178 1.01448 1.01615 1.02575 1.04769 1.08061 1.09021 1.10559 1.10911 1.12369 1.14365 1.15760 1.17058 1.17701 1.19769 1.20159 1.26283 1.27916 1.31895 1.32030 1.34670 1.38384 1.40616 1.73313 22.31834 22.59396 22.60058 22.63089 22.64148 22.65144 22.65417 22.66694 22.72661 22.74334 22.88197 41.53542 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.444308 0.157002 0.221855 0.215536 0.172689 0.141013 -0.052303 -0.881058 -0.879700 -0.878330 -0.906165 -0.853765 0.230970 0.253379 0.230611 0.231335 0.231607 0.255474 0.255985 0.231752 0.231644 0.233612 0.234457 0.271284 0.223116 0.282379 0.222570 0.367357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.076951 0.157002 0.221855 0.215536 0.172689 0.141013 -0.052303 -0.166098 -0.161284 -0.158948 -0.166812 -0.125700 0.00000 -6.16321295e-01 3.45731034e-01 -5.09527959e-03 1.51337051e+02 1.28920467e+00 1.46418757e+02 2.21587537e-02 6.37924164e-03 7.31881049e+01 -16.4007 -13.5542 -6.2308 0.0004 0.0006 0.0007 44.9300 73.3553 99.0211 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 44.6499 73.2919 99.0082 130.7689 159.3096 165.3375 177.8202 188.4879 224.6232 247.2936 306.5786 331.0719 349.4069 352.1661 356.0633 371.9286 391.2213 445.2105 449.9076 540.6963 576.2888 585.2852 593.1008 615.9951 753.2971 798.6199 813.4588 968.6578 982.1608 1007.0450 1017.1321 1021.6658 1034.7549 1047.3976 1053.1031 1065.0778 1076.2489 1084.4675 1091.0816 1203.0532 1253.7313 1337.6224 1365.3022 1388.3082 1389.7365 1393.6526 1397.3628 1403.7424 1416.9013 1441.1896 1458.4228 1464.9762 1465.3722 1476.3052 1484.2639 1488.6002 1501.0128 1501.5698 1503.1065 1510.8143 1589.4695 1617.7114 2942.6522 2971.6103 2972.4319 2975.1333 2975.5417 3004.4093 3038.4033 3039.4081 3044.5445 3045.6983 3104.2636 3108.1318 3109.3170 3113.9651 3114.6805 3589.7032 1.1905 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