Gaussian 09 GINC-KIMIK2026 CBGUSER 000168997 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.09049999999996 0 1 AuxInfo=1/0/N:11,9,10,6,12,8,5,7,4,3,2,1/E:(2,3)/CRV:5.3,10.1/rA:29OOO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s4;s4;s8;s3s7;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26494.inp" -scrdir="/scratch/" chk=000168997.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000168997 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 7 28 8 29 12 5 9 10 6 7 13 8 14 15 12 16 11 17 18 19 20 21 22 23 24 25 26 27 1.4194 0.9727 1.4248 0.9724 1.2268 1.4686 1.4603 1.4603 1.5465 1.5404 1.0974 1.5362 1.098 1.0956 1.5162 1.0927 1.5237 1.0906 1.0962 1.0975 1.0941 1.0962 1.0943 1.0975 1.0957 1.096 1.0924 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 8 5 5 9 4 4 4 6 6 7 5 5 5 8 8 14 1 1 1 5 5 12 2 2 2 6 6 11 4 4 4 18 18 19 4 4 4 21 21 22 8 8 8 24 24 25 3 3 7 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 28 29 9 10 10 6 7 13 7 13 13 8 14 15 14 15 15 5 12 16 12 16 16 6 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 27 27 107.8133 107.6053 110.2306 110.2295 110.6995 109.1495 108.9363 109.038 113.087 108.506 108.0519 113.769 111.0053 112.0165 109.2931 105.0293 105.2258 110.7652 106.6576 104.9425 113.3348 112.5411 108.0939 109.0978 108.7793 104.8344 111.0825 112.3539 110.4454 112.7724 110.4359 112.4457 107.1865 109.5631 103.9482 112.893 112.0675 110.5114 109.8506 107.1363 103.8937 111.0566 109.8816 113.0661 106.1947 108.8517 107.5 124.7254 119.824 115.4346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 28 28 28 29 29 29 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 5 5 5 14 14 14 15 15 15 1 1 5 5 16 16 2 2 2 6 6 6 17 17 17 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 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 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 5 12 16 6 11 17 6 7 13 6 7 13 18 19 20 18 19 20 21 22 23 21 22 23 8 14 15 8 14 15 8 14 15 1 12 16 1 12 16 1 12 16 2 11 17 2 11 17 2 11 17 3 27 3 27 3 27 24 25 26 24 25 26 24 25 26 -172.1808 64.0652 -50.4778 58.7782 -179.9033 -61.7563 178.34 -57.7436 59.9636 55.8412 179.7577 -62.5352 -49.7237 -169.6183 74.7716 72.4982 -47.3964 -163.0065 48.2036 -76.4719 168.1681 -74.019 161.3055 45.9456 -175.8545 60.3779 -56.9259 62.7156 -61.052 -178.3558 -57.1456 179.0868 61.783 176.9283 -63.2407 59.8023 -61.5217 58.3093 -178.6477 58.5994 178.4305 -58.5266 176.5859 56.6789 -67.6074 -58.7231 -178.6301 57.0836 53.7404 -66.1666 169.5471 4.2014 -174.3332 -117.9467 63.5186 116.5913 -61.9433 -67.2462 49.9493 170.0516 52.8501 170.0455 -69.8521 178.2116 -64.5929 55.5095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5442 LenP2D= 18705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.11D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00305 0.00426 0.00549 0.00729 0.00828 0.00902 0.01139 0.01254 0.01348 0.02111 0.03145 0.03826 0.04135 0.04367 0.04709 0.04806 0.05291 0.05475 0.05608 0.05802 0.05853 0.06373 0.06961 0.07157 0.07240 0.07456 0.07595 0.07858 0.08951 0.12698 0.13991 0.15674 0.15883 0.15940 0.15986 0.16001 0.16001 0.16006 0.16017 0.16086 0.16122 0.16715 0.16948 0.17759 0.18436 0.19159 0.19420 0.20209 0.21880 0.23682 0.25374 0.26475 0.28426 0.29590 0.30046 0.30769 0.32970 0.33404 0.33707 0.33834 0.33926 0.33961 0.34038 0.34097 0.34109 0.34151 0.34279 0.34302 0.34381 0.34546 0.34811 0.35491 0.36699 0.39238 0.39790 0.42181 0.45190 0.52333 0.52777 0.89971 RFO step: Lambda=-4.38024300D-07. 1 2 3 0.00153503 0.00000146 0.00000000 0.00000135 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.74421 1.88894 2.80641 1.87350 2.38306 2.83057 2.79765 2.79351 2.92606 2.97475 2.10682 2.93188 2.10024 2.09013 2.86756 2.10098 2.89273 2.09447 2.11198 2.08739 2.08668 2.11201 2.08039 2.08856 2.08895 2.08486 2.08344 2.10077 1.87010 1.90004 1.95161 2.06403 1.93382 1.98087 1.85745 1.92643 1.97715 1.88137 1.83541 2.03100 1.91399 1.90485 1.89222 1.85024 1.86387 1.94880 1.94166 1.90101 1.94631 1.86237 1.85916 1.88648 1.84029 1.90814 1.99137 1.92444 1.90996 1.96662 1.91608 1.93323 1.88904 1.87621 1.87993 1.98821 1.94009 1.88896 1.88891 1.87838 1.87516 1.93231 1.90778 1.92818 1.88603 1.91469 1.89393 2.11844 2.13816 2.02657 2.27900 0.09218 -1.95194 1.14452 -3.00240 -0.95062 2.65482 -1.44194 0.54075 0.37712 2.56355 -1.73695 -1.23916 2.93723 0.86331 1.10375 -1.00304 -3.07697 1.17414 -0.96535 -3.02069 -1.11161 3.03208 0.97674 -3.10278 1.02536 -1.01081 1.05960 -1.09545 -3.13162 -0.96361 -3.11866 1.12836 2.77100 -1.32793 0.69564 -1.32349 0.86077 2.88434 0.72676 2.91101 -1.34860 3.07626 1.03544 -1.12206 -1.04066 -3.08147 1.04421 0.95514 -1.08567 3.04001 -0.04071 3.10700 -2.22893 0.91878 2.02872 -1.10676 -1.16448 0.91119 2.99407 0.90286 2.97853 -1.22179 3.06815 -1.13936 0.94351 0.00002 0.00007 0.00010 0.00005 0.00019 -0.00009 -0.00006 -0.00009 0.00001 0.00008 0.00004 -0.00002 0.00002 0.00002 -0.00001 0.00004 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00005 -0.00003 -0.00003 0.00009 0.00003 -0.00010 -0.00001 0.00012 -0.00002 -0.00010 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00006 -0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00004 -0.00007 0.00004 -0.00005 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00010 0.00011 0.00004 0.00009 0.00006 0.00000 0.00004 0.00014 -0.00005 0.00007 -0.00004 0.00003 -0.00001 -0.00007 0.00010 0.00005 -0.00003 0.00003 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00002 -0.00010 -0.00010 0.00003 -0.00028 0.00005 0.00009 -0.00003 -0.00009 -0.00005 0.00003 -0.00002 -0.00005 0.00006 0.00008 -0.00007 0.00000 0.00008 -0.00016 0.00009 0.00028 0.00010 -0.00042 -0.00004 -0.00002 -0.00002 0.00005 0.00000 0.00001 0.00002 -0.00019 0.00003 0.00009 -0.00003 0.00009 0.00012 -0.00018 -0.00016 0.00004 0.00007 0.00012 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00009 0.00011 -0.00004 0.00030 -0.00001 0.00054 0.00019 0.00022 0.00021 -0.00014 -0.00015 -0.00008 0.00036 0.00035 0.00042 0.00111 0.00112 0.00111 0.00081 0.00082 0.00081 -0.00061 -0.00061 -0.00055 -0.00019 -0.00020 -0.00014 -0.00080 -0.00085 -0.00086 -0.00089 -0.00094 -0.00095 -0.00084 -0.00089 -0.00091 -0.00033 -0.00026 -0.00056 -0.00026 -0.00019 -0.00048 -0.00036 -0.00029 -0.00058 -0.00004 -0.00003 -0.00008 -0.00005 -0.00004 -0.00009 -0.00005 -0.00004 -0.00009 -0.00048 0.00045 -0.00068 0.00025 -0.00071 0.00023 0.00013 0.00015 0.00015 0.00011 0.00012 0.00012 0.00016 0.00017 0.00018 -0.00001 0.00000 0.00029 0.00009 0.00015 -0.00057 -0.00020 -0.00024 -0.00010 0.00036 0.00010 -0.00008 0.00003 0.00008 0.00003 0.00006 0.00001 -0.00006 0.00006 0.00003 0.00004 0.00002 0.00007 0.00003 0.00002 -0.00001 0.00007 -0.00005 -0.00015 -0.00017 0.00061 0.00011 0.00006 -0.00005 0.00073 0.00024 -0.00050 -0.00013 -0.00030 -0.00011 -0.00011 -0.00011 0.00010 0.00023 0.00003 -0.00034 0.00029 0.00039 -0.00017 -0.00036 0.00021 0.00006 0.00007 -0.00018 0.00004 0.00010 -0.00010 0.00014 -0.00004 0.00006 -0.00005 -0.00011 -0.00001 0.00004 0.00004 -0.00008 -0.00007 -0.00003 0.00011 0.00016 -0.00014 -0.00020 0.00002 0.00005 0.00011 0.00039 -0.00014 -0.00026 0.00140 0.00166 0.00100 -0.00261 -0.00250 -0.00267 0.00137 0.00124 0.00140 0.00053 0.00040 0.00056 -0.00003 -0.00003 -0.00004 0.00074 0.00074 0.00074 0.00018 0.00021 0.00010 -0.00090 -0.00087 -0.00097 0.00197 0.00202 0.00211 0.00143 0.00147 0.00156 0.00215 0.00219 0.00228 -0.00090 -0.00091 -0.00096 -0.00077 -0.00077 -0.00082 -0.00137 -0.00137 -0.00142 -0.00127 -0.00143 -0.00140 -0.00143 -0.00158 -0.00155 -0.00123 -0.00138 -0.00135 -0.00295 -0.00131 -0.00260 -0.00095 -0.00220 -0.00056 -0.00176 -0.00173 -0.00180 -0.00162 -0.00158 -0.00165 -0.00154 -0.00150 -0.00157 0.00007 0.00009 0.00040 0.00012 0.00024 -0.00051 -0.00020 -0.00019 0.00003 0.00031 0.00017 -0.00012 0.00007 0.00007 -0.00004 0.00015 0.00007 -0.00009 0.00008 0.00002 0.00007 0.00003 0.00008 0.00002 0.00003 0.00000 0.00011 -0.00009 -0.00013 -0.00026 0.00051 0.00015 -0.00022 -0.00001 0.00082 0.00021 -0.00059 -0.00018 -0.00027 -0.00014 -0.00016 -0.00005 0.00018 0.00015 0.00004 -0.00026 0.00014 0.00048 0.00011 -0.00025 -0.00021 0.00003 0.00005 -0.00019 0.00009 0.00010 -0.00009 0.00016 -0.00023 0.00009 0.00003 -0.00014 0.00008 0.00017 -0.00014 -0.00024 -0.00003 0.00004 0.00022 0.00013 -0.00010 -0.00020 0.00003 0.00005 0.00010 0.00030 -0.00002 -0.00030 0.00170 0.00165 0.00153 -0.00243 -0.00228 -0.00245 0.00123 0.00109 0.00132 0.00089 0.00075 0.00097 0.00108 0.00109 0.00108 0.00155 0.00156 0.00154 -0.00043 -0.00040 -0.00045 -0.00109 -0.00107 -0.00111 0.00118 0.00117 0.00125 0.00054 0.00053 0.00060 0.00131 0.00130 0.00138 -0.00124 -0.00117 -0.00152 -0.00103 -0.00096 -0.00131 -0.00172 -0.00166 -0.00200 -0.00132 -0.00145 -0.00148 -0.00148 -0.00162 -0.00164 -0.00128 -0.00142 -0.00144 -0.00343 -0.00086 -0.00328 -0.00070 -0.00291 -0.00033 -0.00163 -0.00158 -0.00164 -0.00151 -0.00146 -0.00153 -0.00139 -0.00133 -0.00140 2.74428 1.88903 2.80681 1.87363 2.38330 2.83006 2.79745 2.79331 2.92609 2.97506 2.10699 2.93176 2.10031 2.09020 2.86752 2.10114 2.89280 2.09438 2.11206 2.08742 2.08675 2.11204 2.08047 2.08858 2.08898 2.08486 2.08355 2.10068 1.86997 1.89978 1.95212 2.06418 1.93360 1.98087 1.85827 1.92664 1.97657 1.88119 1.83514 2.03086 1.91384 1.90480 1.89240 1.85039 1.86391 1.94854 1.94180 1.90149 1.94641 1.86211 1.85895 1.88651 1.84034 1.90794 1.99146 1.92455 1.90987 1.96678 1.91585 1.93332 1.88908 1.87606 1.88001 1.98838 1.93995 1.88872 1.88888 1.87842 1.87538 1.93244 1.90768 1.92798 1.88606 1.91473 1.89404 2.11873 2.13814 2.02627 2.28070 0.09383 -1.95040 1.14210 -3.00468 -0.95307 2.65605 -1.44085 0.54207 0.37801 2.56430 -1.73597 -1.23808 2.93832 0.86438 1.10530 -1.00148 -3.07542 1.17372 -0.96575 -3.02113 -1.11270 3.03101 0.97563 -3.10160 1.02653 -1.00956 1.06013 -1.09492 -3.13101 -0.96230 -3.11735 1.12974 2.76976 -1.32910 0.69413 -1.32451 0.85980 2.88303 0.72504 2.90936 -1.35060 3.07494 1.03399 -1.12353 -1.04214 -3.08309 1.04257 0.95386 -1.08709 3.03857 -0.04414 3.10614 -2.23221 0.91808 2.02581 -1.10709 -1.16611 0.90961 2.99242 0.90134 2.97706 -1.22331 3.06677 -1.14070 0.94211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000036 0.005445 0.001535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.485434e-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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 7 28 8 29 12 5 9 10 6 7 13 8 14 15 12 16 11 17 18 19 20 21 22 23 24 25 26 27 1.4522 0.9996 1.4851 0.9914 1.2611 1.4979 1.4805 1.4783 1.5484 1.5742 1.1149 1.5515 1.1114 1.1061 1.5174 1.1118 1.5308 1.1083 1.1176 1.1046 1.1042 1.1176 1.1009 1.1052 1.1054 1.1033 1.1025 1.1117 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 8 5 5 9 4 4 4 6 6 7 5 5 5 8 8 14 1 1 1 5 5 12 2 2 2 6 6 11 4 4 4 18 18 19 4 4 4 21 21 22 8 8 8 24 24 25 3 3 7 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 28 29 9 10 10 6 7 13 7 13 13 8 14 15 14 15 15 5 12 16 12 16 16 6 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 27 27 107.1487 108.8641 111.819 118.2604 110.7997 113.4956 106.4238 110.3762 113.2826 107.7943 105.1611 116.3676 109.6637 109.14 108.4165 106.0108 106.7919 111.6578 111.249 108.9198 111.5151 106.7057 106.5219 108.0876 105.4409 109.3283 114.097 110.2625 109.4328 112.6789 109.7832 110.766 108.2342 107.4987 107.712 113.916 111.1588 108.2297 108.2266 107.6234 107.4387 110.7133 109.3079 110.4766 108.0615 109.7034 108.5144 121.3775 122.5077 116.1138 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 28 28 28 29 29 29 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 5 5 5 14 14 14 15 15 15 1 1 5 5 16 16 2 2 2 6 6 6 17 17 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 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 12 12 12 12 12 12 11 11 11 11 11 11 11 11 5 12 16 6 11 17 6 7 13 6 7 13 18 19 20 18 19 20 21 22 23 21 22 23 8 14 15 8 14 15 8 14 15 1 12 16 1 12 16 1 12 16 2 11 17 2 11 17 2 11 17 3 27 3 27 3 27 24 25 26 24 25 26 24 25 130.5773 5.2812 -111.8377 65.5764 -172.025 -54.4662 152.1097 -82.6171 30.9826 21.6073 146.8806 -99.5197 -70.9986 168.2909 49.4639 63.2403 -57.4702 -176.2972 67.2735 -55.3102 -173.0727 -63.6906 173.7257 55.9632 -177.7762 58.7487 -57.9152 60.7105 -62.7646 -179.4285 -55.2108 -178.6858 64.6502 158.7667 -76.0848 39.8574 -75.8301 49.3184 165.2606 41.6402 166.7887 -77.2691 176.2565 59.3264 -64.2892 -59.6254 -176.5555 59.8289 54.7257 -62.2045 174.1799 -2.3325 178.0179 -127.7082 52.6421 116.2372 -63.4125 -66.7197 52.2075 171.5473 51.7299 170.657 -70.0031 175.7922 -65.2807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:11,9,10,6,12,8,5,7,4,3,2,1/E:(2,3)/CRV:5.3,10.1/rA:29OOO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s4;s4;s8;s3s7;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.128646 0.000000 2.646743 4.759010 0.000000 3.704744 4.866290 4.136462 0.000000 2.436805 3.809802 3.512194 1.468647 0.000000 3.001255 2.412985 3.642667 2.457342 1.546461 0.000000 1.419433 4.443142 2.433708 2.449094 1.540399 2.575384 0.000000 2.809901 1.424820 3.932302 3.847238 2.581995 1.536250 3.135163 0.000000 4.112619 6.149316 4.734402 1.460289 2.402624 3.764078 2.826229 4.980774 0.000000 4.836940 4.975068 5.387590 1.460292 2.402610 2.813992 3.756509 4.219174 2.402580 0.000000 3.177231 2.397838 5.070455 4.338755 3.024074 2.523053 3.693593 1.523715 5.227984 4.541032 0.000000 2.355273 4.763183 1.226818 2.996325 2.553770 3.070679 1.516156 3.736673 3.509692 4.334633 4.728760 0.000000 2.662568 4.076475 4.390972 2.100654 1.097426 2.161767 2.150548 2.791457 2.639498 2.660584 2.632023 3.476533 0.000000 3.403535 2.651804 3.172726 2.726675 2.194161 1.097962 2.850410 2.163373 4.093404 3.186627 3.468343 2.760332 3.082748 0.000000 4.005934 2.544683 4.689429 2.714195 2.205031 1.095594 3.532244 2.105539 4.073958 2.459128 2.744942 4.068059 2.535830 1.742893 0.000000 2.002194 5.478146 3.091621 2.733422 2.203967 3.534979 1.092747 4.123023 2.504286 4.096907 4.433867 2.126483 2.508939 3.860202 4.383839 0.000000 2.242004 2.003800 3.247429 4.264152 2.925745 2.196340 2.907981 1.090604 5.268348 4.928270 2.161501 3.325852 3.253321 2.511762 3.038410 3.904259 0.000000 4.125786 6.320795 5.313587 2.138565 2.616036 4.064922 3.085786 5.072299 1.096242 2.796598 4.994981 4.129327 2.381335 4.635774 4.319463 2.616523 5.400273 0.000000 5.196284 6.959814 5.577076 2.110939 3.357593 4.558439 3.874450 5.889628 1.097483 2.567035 6.154816 4.356710 3.591545 4.790229 4.696390 3.540281 6.249714 1.765563 0.000000 3.921833 6.541522 4.243830 2.132927 2.807454 4.203179 2.614427 5.320685 1.094055 3.355966 5.691431 3.049611 3.201742 4.377826 4.732508 2.042189 5.390447 1.789384 1.726347 0.000000 4.936662 4.972444 5.975819 2.140012 2.607258 3.038859 4.062774 4.184834 2.810730 1.096233 4.134110 4.941217 2.401194 3.712638 2.536515 4.349426 4.999741 2.771621 3.067773 3.851543 0.000000 5.175314 4.493499 5.431960 2.128565 2.816843 2.616792 4.188564 4.031010 3.349585 1.094334 4.573843 4.532645 3.248195 2.771742 2.023172 4.745163 4.812259 3.841040 3.504605 4.180548 1.792768 0.000000 5.746936 6.027315 6.113565 2.111877 3.356114 3.871759 4.551856 5.308455 2.558171 1.097480 5.619208 5.008494 3.597268 4.108963 3.500342 4.722198 5.988626 3.031952 2.232102 3.512412 1.764982 1.725921 0.000000 4.053054 2.728386 5.843458 4.337950 3.267961 2.725967 4.293325 2.173028 5.259543 4.185508 1.095727 5.358963 2.745078 3.736334 2.504213 4.976030 3.075920 4.976438 6.061924 5.908642 3.602637 4.178704 5.217781 0.000000 3.782280 2.576705 5.674967 5.420856 4.074432 3.467757 4.561527 2.158448 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2.363193 2.786489 5.604946 2.244628 6.599720 7.035710 6.577749 5.311021 4.522123 6.111184 3.602047 3.483472 4.104808 5.133352 5.081637 0.000000 0.9793524 0.7498342 0.5431417 -9.96694 -9.94386 -9.92510 -9.91963 -9.91426 -9.88916 -9.86305 -0.99308 -0.95713 -0.92874 -0.86844 -0.72678 -0.68682 -0.65621 -0.62981 -0.60051 -0.55928 -0.52809 -0.50294 -0.48695 -0.45777 -0.45092 -0.44251 -0.42672 -0.41691 -0.39978 -0.38208 -0.37292 -0.36032 -0.35445 -0.35028 -0.34005 -0.33460 -0.32444 -0.31964 -0.30512 -0.29970 -0.28355 -0.25580 -0.23737 -0.21286 -0.19745 -0.17953 -0.08280 0.02495 0.05913 0.07325 0.08418 0.09569 0.10644 0.11465 0.11680 0.12195 0.12374 0.13311 0.14106 0.15238 0.16379 0.16520 0.17310 0.18222 0.18498 0.19390 0.20613 0.21221 0.22180 0.22456 0.23877 0.24360 0.25097 0.25851 0.28435 0.28625 0.29702 0.30613 0.31496 0.33153 0.33546 0.35135 0.36333 0.37076 0.37639 0.38700 0.39389 0.40421 0.43012 0.43268 0.45478 0.47634 0.48655 0.50297 0.51838 0.52442 0.54277 0.54359 0.60650 0.62135 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2.125760 3.414343 4.644779 3.971237 5.997365 1.104600 2.665728 6.340445 4.676185 3.626594 4.900169 4.720124 3.387610 6.330582 1.800489 0.000000 3.700574 6.522652 5.023280 2.137816 2.651781 4.171275 2.790504 5.206876 1.104224 3.401248 5.368321 3.890487 2.603352 4.636316 4.531600 2.046031 5.359637 1.791790 1.783707 0.000000 5.446756 5.068447 6.096790 2.184921 2.952199 3.108439 4.400173 4.495367 2.782606 1.117625 4.888901 4.969658 3.204912 3.442585 2.482254 4.617797 5.277058 2.642288 3.110217 3.808008 0.000000 5.150707 4.505323 4.986221 2.138239 2.816792 2.581970 3.945046 4.084405 3.400095 1.100897 5.012313 3.951742 3.610687 2.294914 2.334627 4.342100 4.664709 3.794305 3.653427 4.249602 1.797424 0.000000 5.804257 6.119775 5.902309 2.104507 3.465471 3.922258 4.473621 5.466372 2.629093 1.105217 6.148095 4.700421 4.055152 3.847364 3.691180 4.428170 5.996208 3.057242 2.376735 3.632543 1.794028 1.778412 0.000000 4.209530 2.705077 5.807710 4.564092 3.417676 2.791051 4.435659 2.182252 5.225623 4.825401 1.105427 5.334183 2.912656 3.794167 2.560545 5.236175 3.092496 4.878310 6.240249 5.482403 4.421398 4.845021 5.907358 0.000000 4.002469 2.560272 5.492883 5.623955 4.222515 3.520792 4.695787 2.162695 6.373560 6.116701 1.103261 5.409084 3.854380 4.319834 3.740673 5.624890 2.528530 6.211602 7.432907 6.398235 5.935772 5.987694 7.212536 1.787564 0.000000 2.706934 3.374237 4.824559 4.358572 2.956637 2.928165 3.380565 2.177055 4.854264 5.144710 1.102510 4.471686 2.328221 3.915519 3.312523 4.128142 2.472672 4.699815 5.949298 4.742423 5.035301 5.287811 6.175120 1.805352 1.790308 0.000000 3.456158 5.071658 2.081565 2.847969 2.836286 3.227684 2.241316 4.177656 3.929369 3.633274 5.354122 1.111682 3.882435 2.658902 4.086008 2.564401 3.885097 4.874926 4.288369 3.931487 4.626088 3.389295 4.022001 5.859852 6.168462 5.249654 0.000000 0.999582 4.583956 2.120363 4.403561 3.207760 3.624688 1.990971 3.313243 5.042444 5.614349 3.814923 2.344747 3.458072 3.869107 4.673912 2.684562 2.471250 5.572714 5.918041 4.530134 6.145574 5.600016 6.398196 4.769064 4.254572 3.308334 3.451533 0.000000 4.784682 0.991416 4.438324 5.126473 4.144713 2.672622 4.667154 2.034818 6.462461 5.123758 3.270677 4.434200 4.643118 2.467655 2.942323 5.745229 2.356513 6.689684 7.245548 6.789732 5.294548 4.397932 6.107206 3.635853 3.451938 4.143253 4.745923 4.698870 0.000000 0.9281051 0.6948735 0.5315774 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5428 LenP2D= 18547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.16D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -594.332457262918 -594.437121966916 -0.104664703998 -594.560638699210 -0.123516732294 -593.950862934530 0.609775764680 -594.566170209080 -0.615307274550 -594.633665946567 -0.067495737487 -594.633997127602 -0.000331181035 -594.634104416975 -0.000107289373 -594.634107102827 -0.000002685852 -594.634145283646 -0.000038180819 -594.634145455287 -0.000000171641 -594.634145429688 0.000000025599 -594.634145502159 -0.000000072471 -594.634145512318 -0.000000010159 -594.634145512497 -0.000000000179 -594.634145512503 -0.000000000006 -594.634145512516 -0.000000000013 -594.634145513 17 5.926954436035e+02 -2.996084956493e+03 1.005955130920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78233261e+00 3.36061607e-01 5.99506222e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028762708 0.011184611 0.021559188 -0.028161451 0.026483397 -0.009964953 -0.025565769 -0.029221206 -0.006903097 0.007958380 -0.003368851 -0.004859454 -0.006954627 -0.003775261 -0.018457769 -0.005497500 -0.009663103 0.008091537 -0.004730425 -0.011158910 -0.004357245 0.012504916 -0.009204218 0.016408824 0.018905996 0.000901187 -0.006386468 0.011082797 0.009059735 -0.014876184 -0.010977138 0.002394871 0.000532054 0.033690236 0.023899974 -0.007476241 -0.003500788 0.004043473 0.013471021 0.005076265 -0.006220243 -0.005439133 0.001789225 0.005885159 0.002890153 0.017525109 0.006955670 0.000135711 0.009167048 -0.009086928 0.008601821 -0.001808548 0.002643486 0.014131828 0.002001166 0.004883515 -0.002939769 -0.001179845 -0.006715166 0.002042953 -0.006754905 0.007845206 0.009140335 -0.006133585 -0.000356186 -0.001364037 0.006650986 -0.000910528 0.001267595 0.002380955 0.007388772 -0.002136983 -0.005706478 -0.002537909 0.001102248 0.003983876 -0.004618036 0.001561251 0.008042426 0.005201899 -0.004368381 -0.003812087 -0.015389521 0.003762524 -0.001213530 -0.006544888 -0.015169331 0.033690236 0.011225419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -594.663091408034 -594.663183185969 -0.000091777935 -594.663181808426 0.000001377543 -594.663184265446 -0.000002457020 -594.663253725655 -0.000069460209 -594.663253189725 0.000000535930 -594.663254074252 -0.000000884527 -594.663254120903 -0.000000046651 -594.663254152114 -0.000000031211 -594.663254152313 -0.000000000198 -594.663254152349 -0.000000000036 -594.663254152348 0.000000000001 -594.663254152 12 5.917919397527e+02 -2.961879285624e+03 9.892842845727e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791119 -18.766420 -18.752085 -14.007462 -10.002252 -9.967265 -9.950657 -9.949097 -9.923852 -9.923186 -9.905987 -9.874041 -0.985104 -0.935218 -0.917973 -0.850771 -0.728393 -0.687249 -0.652357 -0.635526 -0.601785 -0.554083 -0.530886 -0.499746 -0.469897 -0.468126 -0.448061 -0.437663 -0.426759 -0.409533 -0.397616 -0.384070 -0.371213 -0.360482 -0.350360 -0.346655 -0.342873 -0.337312 -0.328732 -0.324185 -0.306178 -0.302175 -0.296790 -0.272028 -0.235706 -0.226790 -0.213677 -0.176008 -0.095846 0.036525 0.046791 0.073451 0.080772 0.086209 0.094951 0.101950 0.105734 0.111179 0.113631 0.126414 0.136948 0.145755 0.148541 0.160223 0.162718 0.172034 0.177261 0.187645 0.189561 0.195216 0.202365 0.210683 0.218945 0.226463 0.229575 0.253819 0.264711 0.274275 0.283104 0.294521 0.305605 0.313910 0.324666 0.332508 0.343579 0.357645 0.367751 0.376618 0.387481 0.395576 0.408434 0.423227 0.432792 0.448951 0.464288 0.486541 0.494989 0.525099 0.527428 0.541315 0.589866 0.622504 0.634030 0.663370 0.691300 0.715656 0.725256 0.781146 0.789259 0.800293 0.810813 0.840567 0.855415 0.877385 0.903621 0.916341 0.928063 0.956691 0.981605 0.988242 1.011037 1.031237 1.036496 1.056990 1.079753 1.091739 1.109413 1.127860 1.131141 1.151983 1.155788 1.186171 1.215108 1.232678 1.276649 1.337808 1.350305 1.389140 1.563542 1.649034 1.711809 1.749285 22.398779 22.475743 22.548882 22.575449 22.587012 22.635496 22.656689 22.661854 31.534916 41.481255 41.514061 41.540068 29.117628 29.117829 29.118649 22.050016 15.955152 15.957430 15.959643 15.961002 15.957335 15.957905 15.955963 15.955863 2.574206 2.629424 2.514993 1.742157 1.564466 1.602340 1.404044 1.590583 1.484879 1.579250 1.574179 1.481959 1.491965 1.202769 1.304303 1.266034 1.358624 1.429004 1.313608 1.437614 1.548347 1.221193 1.583152 1.318860 1.197228 1.529428 1.214907 1.381220 1.486822 1.321231 2.153211 1.987516 2.188057 2.203476 2.244112 1.706391 2.019680 1.560053 1.660509 1.227509 1.408476 1.283235 1.211757 1.527843 1.336533 1.381010 1.195705 1.363426 1.061349 1.308341 1.544191 1.569853 1.584992 1.571413 1.412847 1.370485 1.290805 1.457507 1.285155 1.327645 1.610947 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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 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|29 H 1S|2S 1.13232 0.85947 0.94223 0.91927 1.15699 1.13698 1.15179 0.37449 0.35465 0.43124 1.13239 0.85944 0.94667 0.92495 1.18167 1.24684 0.99845 0.45294 0.47032 0.23182 1.13258 0.85913 0.97949 0.86732 1.03110 1.02292 1.30031 0.31572 0.26886 0.44332 1.15936 0.83097 0.82260 0.75765 0.93535 1.07848 1.00066 0.13123 0.27757 0.15339 1.17442 0.81408 0.73005 0.58711 0.81297 0.83476 0.91994 -0.04731 0.05249 0.14837 1.17429 0.81411 0.72316 0.66376 0.86087 0.92338 0.88246 0.08334 0.17745 0.16891 1.17443 0.81397 0.74876 0.54334 0.86036 0.87725 0.82487 0.13873 0.06125 0.08074 1.17449 0.81407 0.74220 0.55962 0.78302 0.91901 0.82047 0.04380 0.15944 0.03759 1.17429 0.81429 0.73445 0.69397 0.87558 0.93830 0.86116 0.16854 0.21379 0.15612 1.17429 0.81436 0.73347 0.69676 0.95130 0.84128 0.88355 0.22547 0.14334 0.17340 1.17422 0.81430 0.72697 0.68520 0.93027 0.91568 0.87509 0.22946 0.21350 0.15001 1.17469 0.81390 0.80431 0.46432 0.75872 0.76960 0.93376 0.13138 0.09277 0.16317 0.51338 0.23711 0.51462 0.28903 0.51190 0.25305 0.50931 0.26661 0.51833 0.27212 0.50867 0.28658 0.51302 0.25766 0.51538 0.25910 0.50985 0.29061 0.51625 0.24168 0.51263 0.26253 0.50928 0.27965 0.50848 0.25620 0.50778 0.25079 0.50747 0.27301 0.47110 0.16907 0.49166 0.17810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.459431 -0.445485 -0.220756 -0.147249 -0.026869 -0.471725 -0.123697 -0.053713 -0.630503 -0.637223 -0.714713 -0.106624 0.249510 0.196347 0.235052 0.224081 0.209548 0.204754 0.229317 0.225513 0.199545 0.242074 0.224837 0.211069 0.235324 0.241422 0.219517 0.359831 0.330245 0.00000 1.29160752e+00 6.85270687e-01 -3.13438753e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2829 1.7418 -0.7967 3.8008 -77.2826 -80.3410 -74.3547 5.0705 1.2272 -0.9893 0.0435 -3.0149 2.9714 5.0705 1.2272 -0.9893 33.0599 3.2968 -33.9576 9.7691 -22.0197 -1.8913 -9.3080 5.6669 8.5036 -1.4756 -1627.8876 -1106.4188 -510.1557 28.1107 5.2394 -40.5381 -46.4165 30.2686 5.7827 -434.6598 -305.3498 -282.2965 5.8585 -18.5789 -19.1062 0 -594.6632542 6.53E-9 6.694E-5 0.0323664,-2.2415158,2.2091494,3.7698141,0.912381,-0.7355311 C01 [X(C8H17N1O3)] 1.2916075 0.6852707 -0.3134388 @ -0.000003662 0.000056498 0.000058126 -0.000129939 0.000017455 -0.000014970 -0.000045349 -0.000211568 -0.000012132 -0.000129980 0.000061460 0.000088702 0.000271470 0.000083702 -0.000119213 -0.000080432 -0.000046821 -0.000005091 -0.000060426 -0.000144308 0.000004831 0.000126751 -0.000060788 0.000038760 -0.000018948 0.000030198 -0.000109148 0.000050932 -0.000040425 0.000069534 -0.000016184 0.000026530 -0.000004838 -0.000053979 0.000282698 -0.000035932 -0.000047357 0.000001703 0.000038984 0.000024069 -0.000022617 -0.000009219 0.000016539 0.000017122 -0.000010424 0.000046291 0.000019916 0.000002362 -0.000015625 0.000033347 0.000002901 -0.000005905 0.000007830 0.000031631 0.000001251 0.000008952 -0.000011649 0.000002156 0.000004528 0.000029115 -0.000002022 0.000005485 -0.000008998 -0.000016893 -0.000019206 -0.000003293 0.000028203 -0.000013761 0.000021288 -0.000000165 0.000010453 -0.000001632 -0.000007804 0.000009276 -0.000020369 0.000011811 -0.000021696 0.000007546 0.000031847 -0.000052862 0.000070044 -0.000025021 -0.000043598 -0.000040610 0.000048372 0.000000500 -0.000056305 158.09049999999996 AuxInfo=1/0/N:11,9,10,6,12,8,5,7,4,3,2,1/E:(2,3)/CRV:5.3,10.1/rA:29OOO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s4;s4;s8;s3s7;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000168997 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:11,9,10,6,12,8,5,7,4,3,2,1/E:(2,3)/CRV:5.3,10.1/rA:29OOO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s4;s4;s8;s3s7;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27236.inp" -scrdir="/scratch/" chk=000168997-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 000168997 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 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000383 0.000119 0.063308 0.021152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.769013e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.1397668435 154 356 154 48 48 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:11,9,10,6,12,8,5,7,4,3,2,1/E:(2,3)/CRV:5.3,10.1/rA:29OOO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s4;s4;s8;s3s7;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.523887 0.000000 2.714944 4.758363 0.000000 3.730957 5.000827 4.326529 0.000000 2.504825 3.888121 3.578082 1.497873 0.000000 3.211663 2.458313 3.703102 2.547646 1.548405 0.000000 1.452173 4.557609 2.426035 2.460686 1.574169 2.608151 0.000000 3.098398 1.485090 3.849825 3.958614 2.634112 1.551485 3.199098 0.000000 4.221726 6.212717 5.311115 1.480453 2.466529 3.802626 3.138725 5.046268 0.000000 5.006057 5.063469 5.288000 1.478259 2.554539 2.863327 3.775354 4.393814 2.435419 0.000000 3.377013 2.399848 4.976359 4.547733 3.178487 2.586441 3.839307 1.530769 5.287605 5.059441 0.000000 2.451268 4.649924 1.261062 3.099284 2.555927 2.986754 1.517447 3.591173 4.090222 4.122160 4.672674 0.000000 2.564544 4.159031 4.370189 2.156264 1.114879 2.166938 2.153824 2.832364 2.540450 3.150403 2.789812 3.460644 0.000000 3.682196 2.680738 3.310099 2.799787 2.188816 1.111397 2.876812 2.175272 4.234857 2.926113 3.520644 2.663834 3.092770 0.000000 4.170925 2.600219 4.786973 2.783012 2.178062 1.106050 3.552720 2.139409 3.939646 2.598696 2.802756 4.011555 2.517802 1.780115 0.000000 2.095681 5.625993 3.084012 2.493798 2.172618 3.516444 1.111791 4.252784 2.683640 3.948411 4.733923 2.120914 2.561748 3.774321 4.326622 0.000000 2.553958 2.126851 3.046488 4.322196 2.938434 2.196950 2.916574 1.108344 5.390039 4.988695 2.168090 3.098438 3.245468 2.513717 3.070860 4.013973 0.000000 4.660188 6.295683 6.111576 2.171794 2.855652 4.045486 3.808413 5.175253 1.117611 2.761408 5.132754 4.933163 2.533297 4.683570 3.947825 3.485747 5.679547 0.000000 5.165078 7.083578 5.923380 2.125761 3.414344 4.644780 3.971237 5.997366 1.104600 2.665728 6.340445 4.676185 3.626594 4.900170 4.720124 3.387611 6.330583 1.800489 0.000000 3.700574 6.522652 5.023279 2.137816 2.651780 4.171275 2.790504 5.206876 1.104224 3.401247 5.368320 3.890486 2.603352 4.636316 4.531599 2.046031 5.359637 1.791789 1.783708 0.000000 5.446756 5.068447 6.096790 2.184921 2.952198 3.108439 4.400172 4.495367 2.782605 1.117625 4.888900 4.969658 3.204911 3.442586 2.482254 4.617796 5.277058 2.642288 3.110217 3.808007 0.000000 5.150708 4.505323 4.986221 2.138240 2.816793 2.581970 3.945046 4.084405 3.400096 1.100897 5.012313 3.951742 3.610688 2.294914 2.334627 4.342101 4.664710 3.794306 3.653428 4.249602 1.797424 0.000000 5.804257 6.119775 5.902309 2.104507 3.465471 3.922258 4.473620 5.466372 2.629093 1.105217 6.148094 4.700421 4.055152 3.847365 3.691180 4.428170 5.996209 3.057242 2.376735 3.632543 1.794028 1.778412 0.000000 4.209530 2.705077 5.807710 4.564093 3.417676 2.791051 4.435658 2.182252 5.225623 4.825401 1.105427 5.334183 2.912656 3.794168 2.560545 5.236175 3.092496 4.878310 6.240249 5.482403 4.421398 4.845021 5.907358 0.000000 4.002470 2.560272 5.492883 5.623955 4.222515 3.520792 4.695787 2.162695 6.373560 6.116700 1.103261 5.409084 3.854379 4.319834 3.740672 5.624890 2.528530 6.211602 7.432907 6.398235 5.935771 5.987693 7.212535 1.787563 0.000000 2.706934 3.374237 4.824559 4.358573 2.956637 2.928165 3.380565 2.177056 4.854265 5.144710 1.102509 4.471686 2.328222 3.915520 3.312523 4.128142 2.472672 4.699816 5.949298 4.742423 5.035301 5.287812 6.175121 1.805352 1.790308 0.000000 3.456158 5.071658 2.081565 2.847968 2.836285 3.227684 2.241315 4.177655 3.929368 3.633273 5.354121 1.111682 3.882435 2.658902 4.086007 2.564400 3.885098 4.874925 4.288369 3.931486 4.626087 3.389295 4.022000 5.859852 6.168461 5.249654 0.000000 0.999582 4.583956 2.120364 4.403561 3.207760 3.624689 1.990972 3.313243 5.042445 5.614348 3.814923 2.344747 3.458072 3.869108 4.673912 2.684562 2.471250 5.572714 5.918041 4.530134 6.145574 5.600017 6.398196 4.769063 4.254573 3.308334 3.451533 0.000000 4.784682 0.991416 4.438324 5.126473 4.144713 2.672622 4.667154 2.034818 6.462461 5.123758 3.270677 4.434200 4.643118 2.467654 2.942323 5.745229 2.356513 6.689683 7.245548 6.789732 5.294547 4.397932 6.107206 3.635852 3.451937 4.143252 4.745923 4.698870 0.000000 C8H17NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:11,9,10,6,12,8,5,7,4,3,2,1/E:(2,3)/CRV:5.3,10.1/rA:29OOO1NCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s4;s4;s8;s3s7;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9281050 0.6948734 0.5315773 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= 5671 NPrTT= 28269 LenC2= 5428 LenP2D= 18547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.16D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -594.383626211437 -594.479255917124 -0.095629705687 -594.582169854886 -0.102913937762 -593.869470401737 0.712699453149 -594.582288749637 -0.712818347899 -594.663061329866 -0.080772580229 -594.663093140807 -0.000031810941 -594.663292605575 -0.000199464768 -594.663301404217 -0.000008798642 -594.663175840288 0.000125563929 -594.663175863413 -0.000000023126 -594.663176032605 -0.000000169192 -594.663176148728 -0.000000116122 -594.663176165178 -0.000000016450 -594.663176165646 -0.000000000468 -594.663176165672 -0.000000000025 -594.663176165668 0.000000000004 -594.663176166 17 5.917922297339e+02 -2.961879561685e+03 9.892843889416e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098395. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.65D-15 1.11D-09 XBig12= 1.16D+02 4.70D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.65D-15 1.11D-09 XBig12= 4.22D+01 2.18D+00. 87 vectors produced by pass 2 Test12= 5.65D-15 1.11D-09 XBig12= 9.07D-02 2.68D-02. 87 vectors produced by pass 3 Test12= 5.65D-15 1.11D-09 XBig12= 1.71D-05 3.95D-04. 40 vectors produced by pass 4 Test12= 5.65D-15 1.11D-09 XBig12= 8.40D-10 2.69D-06. 3 vectors produced by pass 5 Test12= 5.65D-15 1.11D-09 XBig12= 6.50D-14 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 391 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.317 9.310 102.912 -0.634 -3.118 95.984 176.588 24.651 169.540 -5.773 -10.552 162.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1288.700S Fri Sep 8 08:03:49 2017 -18.79112 -18.76639 -18.75208 -14.00746 -10.00226 -9.96726 -9.95065 -9.94909 -9.92385 -9.92319 -9.90599 -9.87403 -0.98510 -0.93521 -0.91797 -0.85077 -0.72840 -0.68725 -0.65235 -0.63553 -0.60179 -0.55408 -0.53088 -0.49975 -0.46990 -0.46813 -0.44806 -0.43766 -0.42676 -0.40953 -0.39762 -0.38407 -0.37121 -0.36048 -0.35036 -0.34665 -0.34287 -0.33731 -0.32873 -0.32418 -0.30617 -0.30218 -0.29678 -0.27202 -0.23570 -0.22678 -0.21367 -0.17601 -0.09585 0.03653 0.04680 0.07344 0.08078 0.08621 0.09496 0.10196 0.10574 0.11118 0.11362 0.12642 0.13697 0.14576 0.14854 0.16022 0.16272 0.17203 0.17726 0.18765 0.18955 0.19522 0.20238 0.21069 0.21895 0.22646 0.22958 0.25383 0.26472 0.27430 0.28311 0.29453 0.30560 0.31392 0.32468 0.33255 0.34358 0.35766 0.36775 0.37660 0.38751 0.39557 0.40847 0.42326 0.43281 0.44896 0.46429 0.48655 0.49497 0.52512 0.52749 0.54131 0.58985 0.62251 0.63404 0.66335 0.69129 0.71566 0.72527 0.78117 0.78927 0.80030 0.81081 0.84050 0.85541 0.87740 0.90363 0.91635 0.92807 0.95670 0.98161 0.98825 1.01105 1.03124 1.03650 1.05700 1.07975 1.09173 1.10943 1.12787 1.13114 1.15199 1.15578 1.18618 1.21510 1.23269 1.27666 1.33778 1.35031 1.38914 1.56359 1.64903 1.71183 1.74928 22.39878 22.47574 22.54888 22.57545 22.58701 22.63550 22.65670 22.66186 31.53493 41.48126 41.51406 41.54009 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.459461 -0.445522 -0.220745 -0.147249 -0.026509 -0.472067 -0.123761 -0.053400 -0.630524 -0.637226 -0.714681 -0.106654 0.249474 0.196367 0.235092 0.224061 0.209439 0.204783 0.229327 0.225517 0.199544 0.242059 0.224833 0.211046 0.235308 0.241382 0.219513 0.359815 0.330238 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 N C C C C C C C C -0.099646 -0.115284 -0.220745 -0.147249 0.222965 -0.040607 0.100301 0.156039 0.029103 0.029209 -0.026945 0.112859 0.00000 -1.39551018e+00 -4.41579155e-01 -3.06580176e-01 1.14316749e+02 9.31032649e+00 1.02912318e+02 -6.33615454e-01 -3.11825693e+00 9.59836264e+01 -14.2857 -12.2203 -9.3674 0.0007 0.0008 0.0009 39.3675 67.6245 69.7599 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.1749 67.5463 69.7322 96.0421 124.8716 139.3248 183.4859 214.5781 220.2717 240.1364 259.2531 272.2232 284.3293 304.5783 305.6595 325.9329 362.5293 418.4151 438.9654 463.3283 481.6096 512.6926 557.2774 705.6426 795.0820 813.8512 846.6337 883.3271 908.2464 937.4794 976.5046 1008.9190 1037.5762 1052.2433 1070.8699 1084.9386 1087.1148 1102.9979 1124.6805 1132.5251 1182.0555 1195.0970 1224.2671 1246.7472 1253.2980 1278.2232 1292.2935 1301.5977 1322.2784 1335.0299 1358.7588 1368.8267 1377.0990 1396.5032 1423.5518 1446.9183 1456.0696 1466.2674 1469.2413 1475.3701 1479.8885 1486.6506 1490.2599 1602.4525 2874.7660 2883.6129 2911.5546 2949.9605 2955.0455 2978.8574 2987.7605 2993.9083 3023.4832 3031.0505 3044.8158 3077.9354 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