Gaussian 09 GINC-KIMIK2125 CBGUSER 000118155 EM64L-G09RevD.01 25-Aug-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 188.13789999999995 0 1 AuxInfo=1/0/N:6,8,15,14,11,12,9,10,5,3,4,13,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.1/rA:33OO1CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s7;s7;s9;s10;s1s2;s11s12;s13;s3;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4929.inp" -scrdir="/scratch/" chk=000118155.chk nprocshared=8 mem=28GB #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 000118155 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 4 13 13 4 5 6 16 8 17 7 18 19 20 21 22 9 10 23 24 25 11 26 12 27 14 28 14 29 15 30 31 32 33 1.4255 1.3659 1.2236 1.5481 1.5485 1.5355 1.0985 1.5253 1.0963 1.5096 1.099 1.0978 1.0956 1.0941 1.0951 1.3859 1.3861 1.0954 1.095 1.0943 1.3949 1.0863 1.3948 1.0861 1.3948 1.0861 1.3949 1.0861 1.4987 1.0861 1.0928 1.093 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 4 4 4 4 5 5 6 1 1 1 3 3 8 3 3 3 7 7 18 3 3 3 20 20 21 5 5 9 4 4 4 23 23 24 7 7 11 7 7 12 9 9 14 10 10 14 1 1 2 11 11 12 13 13 13 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 5 6 16 6 16 16 3 8 17 8 17 17 7 18 19 18 19 19 20 21 22 21 22 22 9 10 10 23 24 25 24 25 25 11 26 26 12 27 27 14 28 28 14 29 29 2 15 15 12 30 30 31 32 33 32 33 33 115.655 112.1512 112.2891 108.0905 108.3351 108.7748 107.0227 109.9591 108.8407 108.6893 113.3341 108.102 107.7995 114.121 109.6911 110.9613 107.338 109.7105 104.5173 110.7736 111.3752 111.4713 106.9183 107.8985 108.2176 119.3621 119.3537 121.2842 111.6279 110.8657 112.0526 108.7278 106.5713 106.7598 119.3597 121.206 119.4341 119.3544 121.2876 119.3568 119.9965 120.0014 120.0022 120.0014 120.0034 119.9951 126.2027 109.7427 124.0547 120.0039 119.9957 120.0004 109.8148 109.7877 109.3749 110.6464 108.6032 108.5817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 13 4 4 5 5 5 6 6 6 16 16 16 4 4 4 6 6 6 16 16 16 4 4 4 5 5 5 16 16 16 1 1 1 3 3 3 17 17 17 3 3 18 18 19 19 5 5 10 10 5 5 9 9 7 7 26 26 7 7 27 27 9 9 28 28 10 10 29 29 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 4 4 4 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7392 LenP2D= 24489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.00D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00047 0.00103 0.00251 0.00300 0.00405 0.00620 0.01617 0.01902 0.02086 0.02158 0.02159 0.02161 0.02178 0.02201 0.02230 0.02254 0.03302 0.03467 0.04134 0.04554 0.04778 0.05168 0.05315 0.05326 0.05423 0.05540 0.05570 0.05582 0.07262 0.07580 0.08063 0.09053 0.12692 0.13898 0.15213 0.15577 0.15873 0.15991 0.15995 0.15999 0.16001 0.16003 0.16012 0.16046 0.16066 0.16472 0.16867 0.16921 0.17513 0.18050 0.18892 0.21934 0.21995 0.22095 0.22833 0.23866 0.25244 0.26033 0.27756 0.28554 0.28764 0.29942 0.30245 0.31943 0.33701 0.33805 0.33944 0.34027 0.34069 0.34192 0.34242 0.34293 0.34318 0.34385 0.34437 0.34474 0.34661 0.34848 0.35240 0.35269 0.35274 0.35302 0.35340 0.38106 0.42373 0.43080 0.46241 0.46527 0.47748 0.48295 0.51560 0.91821 RFO step: Lambda=-4.15078012D-09. 1 2 3 0.00113431 0.00000202 0.00000000 0.00000196 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.85682 2.63900 2.36835 2.92241 2.95624 2.92158 2.09929 2.89923 2.08960 2.87723 2.09252 2.09078 2.08892 2.08706 2.08667 2.68439 2.68213 2.08482 2.08928 2.08508 2.66934 2.07469 2.67151 2.07290 2.67368 2.07156 2.67130 2.07078 2.86310 2.07082 2.08172 2.08902 2.07910 2.05014 1.94151 1.97296 1.84427 1.92856 1.87694 1.89464 1.85395 1.88907 1.86624 2.01645 1.91965 1.91172 1.98930 1.87525 1.88681 1.90991 1.93160 1.86621 1.92575 1.95333 1.93124 1.87720 1.88924 1.88490 2.09802 2.12207 2.06294 1.94492 1.91932 1.92495 1.89266 1.89630 1.88430 2.11312 2.08182 2.08819 2.11149 2.08676 2.08494 2.09600 2.09321 2.09396 2.09771 2.08956 2.09592 2.15871 1.92735 2.19702 2.08512 2.09894 2.09912 1.93739 1.90837 1.91480 1.87943 1.92959 1.89333 2.59460 -1.51306 0.54505 -0.04185 3.08401 -1.16443 3.02415 0.84921 1.01726 -1.07734 3.03090 3.08695 0.99235 -1.18260 -1.18138 2.98254 0.97409 2.89545 0.77618 -1.23227 0.83030 -1.28896 2.98577 3.10662 1.01698 -1.08617 -0.98788 -3.07752 1.10252 1.06643 -1.02322 -3.12636 -0.96276 -3.06206 1.14490 1.11255 -0.98674 -3.06296 -2.99158 1.19231 -0.88391 -1.43830 1.68384 0.66164 -2.49941 2.71388 -0.44717 3.12200 -0.03038 -0.00079 3.13002 -3.12140 0.02045 0.00112 -3.14022 0.00010 3.13552 -3.13067 0.00475 -0.00076 3.13933 3.14058 -0.00252 0.00029 3.13887 -3.13513 0.00345 0.00004 -3.13854 -3.14004 0.00456 0.64451 -1.42649 2.78229 -2.51324 1.69895 -0.37546 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00005 -0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00009 0.00010 -0.00001 -0.00002 -0.00013 0.00015 -0.00039 -0.00041 -0.00043 0.00007 0.00028 -0.00013 -0.00010 -0.00005 -0.00013 -0.00011 -0.00006 -0.00014 -0.00011 -0.00006 -0.00012 -0.00013 -0.00011 -0.00012 -0.00013 -0.00011 -0.00012 -0.00012 -0.00011 0.00004 0.00004 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00008 0.00005 0.00004 0.00008 0.00006 0.00005 0.00005 0.00003 0.00002 -0.00019 -0.00019 -0.00017 -0.00017 -0.00019 -0.00019 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00288 0.00289 0.00265 0.00310 0.00311 0.00287 0.00022 -0.00005 0.00001 -0.00004 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00003 0.00009 -0.00002 0.00000 -0.00004 -0.00003 -0.00001 -0.00002 -0.00005 -0.00008 0.00003 0.00005 0.00007 0.00005 -0.00007 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00006 0.00005 0.00001 -0.00011 0.00000 0.00011 0.00000 -0.00001 0.00000 -0.00017 -0.00014 0.00024 0.00031 0.00015 0.00025 0.00032 0.00016 0.00023 0.00030 0.00014 0.00018 0.00021 0.00021 0.00016 0.00019 0.00020 0.00021 0.00024 0.00025 0.00017 0.00017 0.00016 0.00024 0.00025 0.00024 0.00018 0.00019 0.00017 0.00009 0.00013 0.00012 0.00004 0.00008 0.00006 0.00019 0.00022 0.00021 -0.00036 -0.00036 -0.00042 -0.00043 -0.00041 -0.00041 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00007 0.00003 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00141 0.00155 0.00138 0.00145 0.00159 0.00141 0.00015 -0.00003 0.00000 -0.00005 0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00006 -0.00003 -0.00003 0.00001 0.00009 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00000 -0.00008 -0.00003 0.00001 0.00005 0.00004 0.00006 -0.00005 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00015 0.00016 0.00000 -0.00013 -0.00013 0.00026 -0.00039 -0.00042 -0.00043 -0.00010 0.00015 0.00011 0.00021 0.00010 0.00012 0.00021 0.00010 0.00009 0.00019 0.00007 0.00005 0.00008 0.00010 0.00004 0.00006 0.00008 0.00009 0.00012 0.00014 0.00021 0.00022 0.00020 0.00028 0.00029 0.00027 0.00022 0.00023 0.00021 0.00017 0.00018 0.00016 0.00012 0.00013 0.00011 0.00023 0.00025 0.00022 -0.00055 -0.00055 -0.00059 -0.00060 -0.00060 -0.00060 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00004 0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00429 0.00444 0.00403 0.00454 0.00470 0.00428 2.85696 2.63897 2.36835 2.92236 2.95626 2.92162 2.09929 2.89922 2.08959 2.87724 2.09253 2.09078 2.08892 2.08706 2.08667 2.68438 2.68215 2.08482 2.08928 2.08508 2.66936 2.07469 2.67152 2.07289 2.67367 2.07156 2.67132 2.07078 2.86313 2.07082 2.08178 2.08900 2.07908 2.05016 1.94160 1.97294 1.84427 1.92852 1.87692 1.89462 1.85395 1.88899 1.86621 2.01647 1.91970 1.91176 1.98935 1.87520 1.88681 1.90989 1.93160 1.86622 1.92576 1.95335 1.93123 1.87718 1.88923 1.88491 2.09801 2.12207 2.06295 1.94491 1.91933 1.92497 1.89265 1.89629 1.88430 2.11313 2.08183 2.08818 2.11147 2.08677 2.08494 2.09599 2.09321 2.09397 2.09771 2.08955 2.09592 2.15873 1.92732 2.19703 2.08511 2.09895 2.09912 1.93724 1.90853 1.91480 1.87930 1.92945 1.89359 2.59422 -1.51348 0.54462 -0.04195 3.08416 -1.16432 3.02436 0.84931 1.01738 -1.07713 3.03100 3.08704 0.99253 -1.18252 -1.18133 2.98262 0.97419 2.89548 0.77625 -1.23219 0.83040 -1.28884 2.98591 3.10683 1.01719 -1.08597 -0.98759 -3.07723 1.10279 1.06665 -1.02298 -3.12615 -0.96259 -3.06188 1.14506 1.11267 -0.98661 -3.06285 -2.99135 1.19256 -0.88369 -1.43885 1.68328 0.66104 -2.50001 2.71328 -0.44777 3.12197 -0.03039 -0.00081 3.13001 -3.12137 0.02050 0.00114 -3.14018 0.00011 3.13552 -3.13068 0.00473 -0.00076 3.13934 3.14056 -0.00253 0.00030 3.13888 -3.13511 0.00347 0.00002 -3.13856 -3.14007 0.00454 0.64880 -1.42205 2.78632 -2.50869 1.70364 -0.37118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000003 0.006870 0.001134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.444543e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 4 13 13 4 5 6 16 8 17 7 18 19 20 21 22 9 10 23 24 25 11 26 12 27 14 28 14 29 15 30 31 32 33 1.5118 1.3965 1.2533 1.5465 1.5644 1.546 1.1109 1.5342 1.1058 1.5226 1.1073 1.1064 1.1054 1.1044 1.1042 1.4205 1.4193 1.1032 1.1056 1.1034 1.4126 1.0979 1.4137 1.0969 1.4148 1.0962 1.4136 1.0958 1.5151 1.0958 1.1016 1.1055 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 4 4 4 4 5 5 6 1 1 1 3 3 8 3 3 3 7 7 18 3 3 3 20 20 21 5 5 9 4 4 4 23 23 24 7 7 11 7 7 12 9 9 14 10 10 14 1 1 2 11 11 12 13 13 13 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 5 6 16 6 16 16 3 8 17 8 17 17 7 18 19 18 19 19 20 21 22 21 22 22 9 10 10 23 24 25 24 25 25 11 26 26 12 27 27 14 28 28 14 29 29 2 15 15 12 30 30 31 32 33 32 33 33 117.4646 111.2402 113.042 105.6687 110.4985 107.5407 108.5548 106.2233 108.2357 106.9277 115.5343 109.988 109.5334 113.9782 107.444 108.1063 109.4297 110.6725 106.9262 110.3375 111.9178 110.6518 107.5554 108.2453 107.9968 120.2075 121.5856 118.1978 111.4358 109.969 110.2916 108.4413 108.6501 107.9622 121.0731 119.2796 119.6445 120.9793 119.5624 119.4583 120.0918 119.932 119.9752 120.1896 119.7227 120.0876 123.6847 110.4288 125.8797 119.4683 120.2607 120.2708 111.0042 109.3415 109.7099 107.6832 110.5572 108.48 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 13 4 4 5 5 5 6 6 6 16 16 16 4 4 4 6 6 6 16 16 16 4 4 4 5 5 5 16 16 16 1 1 1 3 3 3 17 17 17 3 3 18 18 19 19 5 5 10 10 5 5 9 9 7 7 26 26 7 7 27 27 9 9 28 28 10 10 29 29 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 4 4 4 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 3 8 17 2 15 1 8 17 1 8 17 1 8 17 7 18 19 7 18 19 7 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 10 9 10 9 10 11 26 11 26 12 27 12 27 14 28 14 28 14 29 14 29 12 30 12 30 11 30 11 30 31 32 33 31 32 148.6599 -86.6921 31.229 -2.3979 176.701 -66.7169 173.2712 48.6562 58.2848 -61.7271 173.6579 176.8692 56.8572 -67.7578 -67.6881 170.8871 55.8112 165.8969 44.472 -70.6038 47.5729 -73.8519 171.0723 177.9963 58.2686 -62.2327 -56.6011 -176.3289 63.1698 61.1018 -58.626 -179.1273 -55.1624 -175.4432 65.5982 63.7446 -56.5363 -175.4948 -171.4049 68.3142 -50.6443 -82.4084 96.4767 37.909 -143.2059 155.4939 -25.621 178.8773 -1.7407 -0.0451 179.3369 -178.8429 1.1719 0.0639 -179.9213 0.0055 179.6518 -179.3742 0.2721 -0.0433 179.8705 179.9419 -0.1443 0.0165 179.844 -179.6297 0.1979 0.0022 -179.8254 -179.9113 0.2612 36.9275 -81.7321 159.4133 -143.998 97.3424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:6,8,15,14,11,12,9,10,5,3,4,13,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.1/rA:33OO1CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s7;s7;s9;s10;s1s2;s11s12;s13;s3;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310199 0.000000 2.436279 4.280225 0.000000 1.425531 2.783828 1.548120 0.000000 2.963787 4.823410 1.548531 2.569523 0.000000 2.982539 5.097974 1.535524 2.560808 2.500355 0.000000 3.897281 5.217039 2.566595 3.282098 1.509583 3.836000 0.000000 2.400652 3.034201 2.567865 1.525322 3.939578 3.074471 4.628388 0.000000 5.159144 6.483266 3.379494 4.358885 2.500254 4.478495 1.385912 5.521213 0.000000 3.926836 4.674783 3.379333 3.491791 2.500266 4.783977 1.386052 4.854750 2.415972 0.000000 6.203443 7.185641 4.608734 5.366710 3.782040 5.815943 2.400416 6.472042 1.394859 2.789726 0.000000 5.223479 5.608304 4.608469 4.689659 3.781936 6.054177 2.400384 5.913564 2.789632 1.394758 2.415929 0.000000 1.365871 1.223589 3.700608 2.362992 4.227706 4.256855 4.942221 2.816601 6.247742 4.648481 7.143992 5.797365 0.000000 6.230244 6.807568 5.113531 5.504306 4.281252 6.490172 2.771669 6.643020 2.415846 2.415889 1.394769 1.394850 6.951509 0.000000 2.344056 2.407694 4.723672 3.602293 5.186331 4.874197 6.109902 3.878640 7.431548 5.892244 8.415202 7.092595 1.498683 8.267603 0.000000 3.365749 4.882873 1.098458 2.158561 2.167831 2.133545 2.671979 2.779042 3.092090 3.579079 4.214819 4.583886 4.505269 4.846596 5.641185 0.000000 2.058049 2.619631 2.157131 1.096297 2.774608 3.488803 2.954721 2.133263 4.046980 2.811753 4.824981 3.848008 2.636469 4.742830 4.077144 2.470662 0.000000 3.821528 5.844161 2.180045 3.490488 1.098995 2.553177 2.115522 4.725060 2.595779 3.323831 3.962803 4.473561 5.143619 4.726575 5.941419 2.635992 3.825628 0.000000 2.558963 4.450869 2.195290 2.723308 1.097768 2.913677 2.145170 4.190083 3.334124 2.652832 4.494562 4.015163 3.736322 4.764774 4.521106 3.075185 2.960655 1.737161 0.000000 3.979642 6.130858 2.179821 3.513101 2.716649 1.095627 3.970279 4.067311 4.317540 5.130941 5.686388 6.326040 5.295978 6.559182 5.887167 2.475251 4.317518 2.321782 3.288587 0.000000 3.375369 5.235597 2.186244 2.824902 3.471213 1.094139 4.682178 2.749301 5.260920 5.563483 6.538330 6.784010 4.463934 7.205656 5.033058 2.473174 3.810614 3.596357 3.907873 1.759330 0.000000 2.698437 4.949768 2.188151 2.837364 2.779170 1.095073 4.258780 3.457190 5.085273 5.067835 6.436586 6.422695 3.924709 7.008863 4.247674 3.062789 3.827181 2.825520 2.771924 1.771173 1.773550 0.000000 2.588568 3.494321 2.965375 2.181325 4.368531 2.910255 5.318392 1.095401 6.217158 5.665368 7.287343 6.822505 2.993594 7.553221 3.653993 3.331352 3.050556 5.003429 4.519815 3.932331 2.356760 3.105069 0.000000 3.349266 3.967528 2.727245 2.171503 4.188399 3.256144 4.714095 1.094998 5.361578 5.080188 6.246752 6.006801 3.874593 6.533655 4.972987 2.493382 2.569101 4.879159 4.688464 4.066767 2.785025 3.924410 1.780211 0.000000 2.785053 2.487612 3.512164 2.185757 4.737627 4.133682 5.253756 1.094311 6.210054 5.213159 7.020007 6.155554 2.662601 6.995908 3.756346 3.706635 2.406884 5.625667 4.871589 5.146475 3.814785 4.406674 1.755331 1.757157 0.000000 5.537478 7.103382 3.444714 4.702500 2.716575 4.228810 2.158904 5.746214 1.086300 3.404168 2.148237 3.875891 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13227 0.85938 0.94191 0.88631 1.14539 1.16306 1.16138 0.28295 0.31771 0.36097 1.13248 0.85919 0.97467 0.84497 1.25029 1.07581 1.07171 0.41960 0.29305 0.30152 1.17433 0.81404 0.72680 0.56788 0.87397 0.85581 0.89053 0.06203 0.02183 0.09976 1.17437 0.81404 0.74502 0.53307 0.86333 0.93607 0.77557 0.03226 0.10252 -0.00258 1.17422 0.81407 0.71943 0.72086 0.88774 0.92125 0.88643 0.12211 0.19358 0.16151 1.17421 0.81428 0.72438 0.69820 0.91642 0.88541 0.92474 0.21364 0.17848 0.23984 1.17436 0.81390 0.75913 0.35023 0.90542 0.92785 0.77636 -0.14510 -0.21967 0.15169 1.17417 0.81428 0.72343 0.70114 0.90798 0.93634 0.89952 0.20201 0.23111 0.19500 1.17434 0.81401 0.75151 0.53035 0.91148 0.94110 0.78986 0.06145 0.23292 0.23100 1.17434 0.81400 0.75282 0.52796 0.92462 0.93037 0.78881 0.19299 0.07485 0.24001 1.17438 0.81411 0.75646 0.50323 0.92321 0.92744 0.77339 0.14315 -0.01014 0.22856 1.17438 0.81409 0.75592 0.51065 0.90702 0.94674 0.77064 -0.01572 0.16754 0.21695 1.17458 0.81396 0.81177 0.19968 0.84570 0.79661 0.82416 0.08215 0.09087 0.08481 1.17437 0.81414 0.75480 0.51504 0.91940 0.92504 0.78371 0.10980 0.01959 0.23169 1.17414 0.81429 0.72966 0.69717 0.88982 0.95141 0.92146 0.16982 0.22087 0.19279 0.51927 0.25413 0.52117 0.21379 0.51723 0.28096 0.51478 0.24561 0.51560 0.26779 0.51764 0.25324 0.51332 0.24870 0.51279 0.26202 0.51292 0.25564 0.51252 0.22419 0.52125 0.23758 0.52075 0.22416 0.52131 0.25041 0.52108 0.24704 0.52065 0.24715 0.50770 0.24510 0.50833 0.24811 0.50871 0.24806 0.3907 -2.1870 -0.4263 2.2622 -82.8570 -90.5933 -91.8493 -3.6257 -5.8264 -4.0069 5.5762 -2.1601 -3.4161 -3.6257 -5.8264 -4.0069 -10.6922 9.7912 -2.6767 -34.0813 -2.3468 -1.3527 5.3583 3.1006 -7.1671 -15.7199 -3540.5432 -1137.0519 -436.1983 8.6579 -120.7530 -22.9017 -6.0375 5.8771 -2.2055 -826.6594 -746.0683 -269.1162 -24.6890 -21.5553 12.8592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:6,8,15,14,11,12,9,10,5,3,4,13,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.1/rA:33OO1CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s7;s7;s9;s10;s1s2;s11s12;s13;s3;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337157 0.000000 2.446086 4.178578 0.000000 1.511763 2.805188 1.546473 0.000000 2.998170 4.456670 1.564377 2.567441 0.000000 2.930029 5.115342 1.546031 2.579421 2.555656 0.000000 3.839024 4.543880 2.588706 3.164904 1.522562 3.919596 0.000000 2.467952 3.383346 2.605915 1.534205 3.968607 3.160253 4.529288 0.000000 5.091010 5.762783 3.367604 4.156189 2.551949 4.617071 1.420516 5.295347 0.000000 3.913790 3.887530 3.509237 3.495906 2.568351 4.902934 1.419324 4.864047 2.436740 0.000000 6.122116 6.340193 4.629034 5.157680 3.857373 5.970062 2.466670 6.207694 1.412552 2.820532 0.000000 5.182197 4.696113 4.733475 4.640726 3.868414 6.194746 2.465493 5.843152 2.818500 1.413705 2.442912 0.000000 1.396497 1.253276 3.685160 2.486560 3.980382 4.325149 4.466897 3.224655 5.788447 4.078140 6.602675 5.165143 0.000000 6.165040 5.886367 5.198621 5.365403 4.377464 6.652601 2.855120 6.453418 2.449732 2.450846 1.414848 1.413591 6.342462 0.000000 2.392221 2.468187 4.780041 3.807309 4.920066 5.073792 5.580648 4.466110 6.969300 5.169274 7.832952 6.281221 1.515089 7.539811 0.000000 3.391079 4.813658 1.110896 2.133923 2.174601 2.171945 2.721954 2.780389 3.035337 3.780887 4.216732 4.782810 4.536397 4.967333 5.758625 0.000000 2.116982 2.411706 2.187091 1.105770 2.722159 3.527231 2.751312 2.170477 3.735017 2.745157 4.501423 3.718829 2.559719 4.499083 4.031762 2.516100 0.000000 3.897164 5.538694 2.170713 3.497912 1.107316 2.640495 2.160096 4.764911 2.713650 3.393232 4.094656 4.574855 4.973963 4.859547 5.776077 2.567774 3.772892 0.000000 2.584090 4.073487 2.178807 2.751987 1.106396 2.862189 2.175245 4.233186 3.434656 2.708067 4.618191 4.105550 3.416205 4.890222 4.103785 3.075693 2.948393 1.778659 0.000000 3.938175 6.097059 2.190904 3.532225 2.773094 1.105408 4.117109 4.153285 4.570974 5.295571 5.967132 6.540625 5.317543 6.829589 6.014517 2.518685 4.358890 2.396002 3.225147 0.000000 3.318668 5.411455 2.210132 2.848372 3.531870 1.104425 4.764574 2.847014 5.367824 5.700934 6.661573 6.933841 4.674515 7.355405 5.443623 2.525810 3.881707 3.675210 3.873409 1.782739 0.000000 2.602326 4.929483 2.194015 2.859768 2.831046 1.104220 4.304070 3.555288 5.226500 5.101377 6.576874 6.478145 3.935905 7.118297 4.383295 3.097142 3.829639 2.970643 2.696463 1.790403 1.786795 0.000000 2.691082 4.049253 2.918009 2.192731 4.375115 2.891931 5.218991 1.103239 6.003687 5.681954 7.044165 6.771510 3.605368 7.389177 4.566533 3.210606 3.095113 5.020483 4.554704 3.900296 2.295720 3.174901 0.000000 3.435628 4.198510 2.841826 2.175934 4.247265 3.496269 4.619644 1.105600 5.099191 5.088790 5.922862 5.913742 4.210696 6.294754 5.527300 2.561850 2.563351 4.946196 4.758595 4.311253 3.087745 4.160573 1.791975 0.000000 2.759820 2.908230 3.545680 2.178383 4.738911 4.175197 5.127388 1.103377 5.962716 5.177890 6.722716 6.035559 3.025321 6.758934 4.257455 3.760305 2.453092 5.643063 4.868014 5.206235 3.878535 4.414569 1.792519 1.786672 0.000000 5.471553 6.476661 3.375250 4.471896 2.747176 4.363999 2.179147 5.484734 1.097881 3.432827 2.175951 3.916336 6.368243 3.441959 7.517509 2.873036 4.286269 2.528346 3.762000 4.089475 5.070002 5.097132 6.054185 5.189063 6.296486 0.000000 3.323993 3.108778 3.624267 3.313287 2.779317 4.890912 2.180366 4.715291 3.434056 1.096930 3.917428 2.174187 3.236199 3.440369 4.193532 4.159838 2.629377 3.719494 2.497530 5.432012 5.682286 4.870137 5.470281 5.165790 4.899792 4.343614 0.000000 7.097878 7.366642 5.407751 6.040322 4.728860 6.663821 3.456182 6.973179 2.177681 3.916730 1.096222 3.437789 7.640387 2.180212 8.894108 4.839009 5.432848 4.801533 5.570109 6.541203 7.297542 7.362126 7.788143 6.554644 7.527507 2.502574 5.013632 0.000000 5.605733 4.682913 5.562492 5.236197 4.743032 7.015797 3.453328 6.381951 3.914286 2.176123 3.438368 1.095811 5.312773 2.179947 6.331621 5.695085 4.245069 5.518391 4.801594 7.450582 7.731415 7.201595 7.339361 6.533603 6.401361 5.012128 2.496474 4.346923 0.000000 7.160701 6.660534 6.258069 6.350806 5.473284 7.725528 3.950950 7.355650 3.443906 3.444933 2.182952 2.181928 7.234955 1.095832 8.428963 5.970026 5.426380 5.934245 5.966876 7.897728 8.396192 8.206202 8.333706 7.140885 7.581355 4.347715 4.345381 2.514780 2.515346 0.000000 2.523081 3.282024 4.649297 4.013935 4.597444 4.752116 5.434843 4.868660 6.835044 5.176263 7.803021 6.396727 2.169214 7.618954 1.101599 5.715663 4.362978 5.304407 3.650497 5.572152 5.261085 3.911743 4.860158 5.909458 4.890608 7.304153 4.228369 8.854870 6.545432 8.562695 0.000000 2.831704 3.038425 5.242568 4.203977 5.641457 5.321073 6.418493 4.513037 7.768519 6.111926 8.681452 7.233261 2.151042 8.450667 1.105464 6.190405 4.590911 6.458737 4.900177 6.313013 5.489832 4.602753 4.411433 5.613029 4.215570 8.239660 5.188362 9.717663 7.304968 9.345995 1.781960 0.000000 3.310150 2.648560 5.638183 4.610716 5.610682 6.078402 6.058495 5.300799 7.456020 5.406468 8.175509 6.357079 2.151820 7.699958 1.100214 6.580510 4.615655 6.503392 4.757452 6.994988 6.491899 5.412774 5.521155 6.323931 4.954842 8.117288 4.349441 9.260317 6.220298 8.502249 1.809738 1.789849 0.000000 0.8430387 0.3787089 0.3077682 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= 183 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7439 LenP2D= 24684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.09D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.392176701492 -655.441762463101 -0.049585761609 -655.637603372030 -0.195840908929 -654.853455499306 0.784147872724 -655.677071626007 -0.823616126702 -655.757412143905 -0.080340517897 -655.758094768634 -0.000682624729 -655.758204848461 -0.000110079827 -655.758219065498 -0.000014217037 -655.758278417385 -0.000059351887 -655.758277950669 0.000000466716 -655.758278752170 -0.000000801501 -655.758278778434 -0.000000026265 -655.758278827143 -0.000000048708 -655.758278828131 -0.000000000988 -655.758278828181 -0.000000000051 -655.758278828150 0.000000000031 -655.758278828 17 6.533795395530e+02 -3.512934314570e+03 1.211172268088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 3758096384 MDV= 3606739241 LenX= 3606739241 LenY= 3606704204 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53706268e-01 -8.60429009e-01 -1.67734075e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005150878 -0.012841380 -0.024885439 -0.012344010 0.026013649 0.031703429 0.008243218 -0.002898215 -0.014029274 -0.030586823 -0.011643047 0.030529756 -0.006255738 0.000594808 -0.003976599 0.003838380 -0.002126150 0.002483420 0.029688421 -0.015858624 -0.011817611 0.003466444 -0.002609310 0.008756464 -0.014198474 -0.006994304 0.005569290 -0.000392223 0.017536924 0.001697398 -0.010852948 -0.006661393 0.003934268 0.000831959 0.013306449 0.001111107 0.025147917 -0.002251885 -0.030289776 -0.010764773 0.007660963 0.004295141 0.005656955 0.008512170 -0.001894397 -0.003595306 0.003097813 0.006014537 -0.005694826 0.006127707 0.002004551 0.000799034 -0.007477098 0.000417318 0.007324179 0.003231274 -0.000675051 -0.004563963 -0.003768692 -0.001715836 0.005384238 -0.002976585 0.004372149 0.003503687 0.001817107 -0.004806308 0.002311082 -0.006481000 -0.002590801 -0.003329939 -0.004198102 0.003202291 0.000331909 0.006094813 0.001484554 0.001463513 -0.006910316 -0.001669786 0.006396498 0.001284259 -0.002859233 -0.006235870 -0.002839908 0.001662343 0.000072023 0.006876847 0.000417911 -0.005440298 0.003643048 0.001910810 0.000331493 -0.004301511 -0.007700220 0.001862274 -0.007030156 -0.003011679 0.002451090 0.004069846 0.000355271 0.031703429 0.010102783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -655.779876750074 -655.780002824813 -0.000126074739 -655.780003279941 -0.000000455128 -655.779903521003 0.000099758938 -655.779902078661 0.000001442341 -655.779903974891 -0.000001896230 -655.779903942947 0.000000031944 -655.779904010417 -0.000000067470 -655.779904011526 -0.000000001109 -655.779904011590 -0.000000000064 -655.779904011593 -0.000000000003 -655.779904012 11 6.523902297508e+02 -3.508011515962e+03 1.209452161725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 3758096384 MDV= 3606739241 LenX= 3606739241 LenY= 3606704204 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798397 -18.756388 -10.027537 -9.954544 -9.911106 -9.910360 -9.907292 -9.902918 -9.901439 -9.901134 -9.900558 -9.898554 -9.896091 -9.888809 -9.882720 -0.999961 -0.924171 -0.774602 -0.743476 -0.697957 -0.677280 -0.668925 -0.658277 -0.610085 -0.582778 -0.541569 -0.536799 -0.518519 -0.477260 -0.453518 -0.442943 -0.425771 -0.412191 -0.406392 -0.400011 -0.390902 -0.383852 -0.378279 -0.367752 -0.366973 -0.354243 -0.346470 -0.342192 -0.333380 -0.326699 -0.318993 -0.315927 -0.299579 -0.295060 -0.287402 -0.284823 -0.275289 -0.251478 -0.223870 -0.221064 -0.213299 -0.042730 -0.034443 -0.032442 0.051845 0.084052 0.088671 0.094131 0.102702 0.110403 0.115473 0.125802 0.130453 0.132766 0.133824 0.137178 0.142576 0.150281 0.152705 0.162592 0.167545 0.169033 0.174848 0.178369 0.184345 0.189800 0.197661 0.199589 0.207544 0.213861 0.224196 0.230847 0.244075 0.252568 0.255681 0.270642 0.271664 0.278668 0.283029 0.292255 0.298992 0.304012 0.323673 0.324789 0.343458 0.344696 0.352218 0.364202 0.365749 0.376054 0.381735 0.389399 0.397308 0.403839 0.408942 0.424161 0.427148 0.433422 0.440555 0.450612 0.465041 0.472560 0.475349 0.490355 0.503784 0.516772 0.535688 0.562504 0.573692 0.581842 0.619497 0.628264 0.628827 0.636749 0.658326 0.667410 0.698902 0.700864 0.747364 0.761669 0.774368 0.837792 0.845861 0.870244 0.887584 0.900178 0.917261 0.921043 0.931379 0.968369 0.988937 1.016217 1.027225 1.042805 1.054922 1.069550 1.075332 1.080886 1.097255 1.110829 1.120550 1.139933 1.162257 1.171554 1.196321 1.202452 1.237417 1.256371 1.293983 1.309173 1.327390 1.386270 1.420788 1.509918 1.667713 1.748307 22.330201 22.370027 22.492394 22.547178 22.559299 22.607765 22.612567 22.640608 22.654342 22.679755 22.684335 22.694613 22.785898 41.522281 41.534883 29.115815 29.117192 15.958298 15.959487 15.958556 15.955703 15.954927 15.955945 15.955839 15.956249 15.954961 15.954703 15.956318 15.955844 15.956643 2.481774 2.801730 1.465388 1.457270 1.508454 1.516364 1.602142 1.471322 1.456225 1.521554 1.427927 1.598859 1.434550 1.456034 1.045285 1.405906 1.295833 1.374834 1.274700 1.419683 1.338552 1.487081 1.170763 1.183674 1.095883 1.331188 1.296830 1.106486 1.369989 1.165111 1.211874 1.453686 1.491807 1.316271 1.465573 1.361170 1.593135 2.296003 2.355036 1.191241 1.231448 2.246422 1.375954 1.431745 2.018698 1.076498 1.450972 1.389628 1.161513 1.164928 1.289270 1.117259 1.150358 1.303684 1.108726 1.178044 1.161558 1.156736 1.329371 1.141409 1.239701 1.222878 1.235436 1.186836 1.339086 1.177887 1.299250 1.250449 1.574004 1.203588 1.310851 1.263792 1.211899 1.280406 1.229151 1.346253 1.309801 1.390172 1.546725 1.452466 1.428731 1.396792 1.803164 1.433298 1.529337 1.905029 1.879818 2.077094 1.852745 1.602638 1.517017 2.293334 1.923217 2.180903 1.836660 1.844591 1.829064 1.827629 2.262397 2.007232 2.169987 2.024149 2.259655 2.638246 1.931017 2.089658 2.287168 1.989774 2.045700 1.987407 2.545922 2.449763 2.075683 2.662654 2.208568 1.967027 2.422534 2.316768 2.546372 2.396906 2.367307 2.841693 2.727628 2.958020 2.973380 2.820304 2.942099 2.986397 2.971792 2.963270 2.915184 2.982442 2.886142 2.959170 2.765585 2.779751 2.689041 2.612240 2.797773 2.708154 2.639149 2.689755 2.689041 2.584299 2.804944 2.785784 2.718411 2.675092 2.789506 2.827224 2.894844 2.873617 2.826359 2.987555 5.168987 5.122902 57.408190 57.405493 57.417531 57.409153 57.406470 57.392540 57.396902 57.387675 57.392753 57.383315 57.395736 57.392407 57.382212 105.846222 105.845926 6.523902297508D+02 PT5174.500S 2017-08-25T20:01:21.000+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 29 30 31 32 33 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.251326 -0.223289 -0.086997 0.026321 -0.601193 -0.769601 0.505826 -0.784975 -0.438002 -0.420764 -0.233795 -0.248204 0.275716 -0.247589 -0.761429 0.226600 0.265037 0.201809 0.239615 0.216610 0.229113 0.237982 0.225192 0.231448 0.263291 0.241172 0.255085 0.228272 0.231881 0.232200 0.247201 0.243563 0.243234 0.00000 -9.91036 -9.90729 -9.90292 -9.90144 -9.90113 -9.90056 -9.89855 -9.89609 -9.88881 -9.88272 -0.99996 -0.92417 -0.77460 -0.74348 -0.69796 -0.67728 -0.66893 -0.65828 -0.61009 -0.58278 -0.54157 -0.53680 -0.51852 -0.47726 -0.45352 -0.44294 -0.42577 -0.41219 -0.40639 -0.40001 -0.39090 -0.38385 -0.37828 -0.36775 -0.36697 -0.35424 -0.34647 -0.34219 -0.33338 -0.32670 -0.31899 -0.31593 -0.29958 -0.29506 -0.28740 -0.28482 -0.27529 -0.25148 -0.22387 -0.22106 -0.21330 -0.04273 -0.03444 -0.03244 0.05184 0.08405 0.08867 0.09413 0.10270 0.11040 0.11547 0.12580 0.13045 0.13277 0.13382 0.13718 0.14258 0.15028 0.15270 0.16259 0.16755 0.16903 0.17485 0.17837 0.18435 0.18980 0.19766 0.19959 0.20754 0.21386 0.22420 0.23085 0.24407 0.25257 0.25568 0.27064 0.27166 0.27867 0.28303 0.29225 0.29899 0.30401 0.32367 0.32479 0.34346 0.34470 0.35222 0.36420 0.36575 0.37605 0.38173 0.38940 0.39731 0.40384 0.40894 0.42416 0.42715 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0.91485 0.78509 0.19027 0.05874 0.24979 1.17442 0.81415 0.75547 0.52079 0.90895 0.91607 0.77763 0.15030 -0.02004 0.23220 1.17442 0.81414 0.75567 0.52382 0.89004 0.93987 0.77278 0.00147 0.15848 0.20755 1.17469 0.81405 0.81350 0.22174 0.80611 0.78684 0.83034 0.10342 0.06778 0.08372 1.17442 0.81418 0.75457 0.53454 0.90324 0.91855 0.78131 0.10375 0.03249 0.22645 1.17417 0.81432 0.72717 0.71367 0.89656 0.95081 0.89667 0.18381 0.22091 0.17974 0.51449 0.27364 0.51249 0.21215 0.51264 0.28456 0.51113 0.26295 0.51130 0.27850 0.51237 0.26864 0.50886 0.25325 0.50965 0.26360 0.50778 0.27542 0.50885 0.24590 0.51659 0.25385 0.51598 0.24269 0.51642 0.26118 0.51604 0.25632 0.51603 0.25663 0.50514 0.24994 0.50252 0.24948 0.50513 0.25014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.289759 -0.256442 -0.065148 0.027431 -0.596369 -0.745202 0.495580 -0.737043 -0.414883 -0.404238 -0.229934 -0.238245 0.297820 -0.243502 -0.757825 0.211872 0.275356 0.202796 0.225917 0.210199 0.218994 0.237892 0.226749 0.216802 0.245257 0.229560 0.241335 0.222403 0.227637 0.227342 0.244918 0.248001 0.244729 0.00000 2.01626865e-01 -7.64879761e-01 -2.35438043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5125 -1.9441 -0.5984 2.0977 -82.6099 -89.7039 -91.0077 -0.8576 -6.2348 -4.8020 5.1639 -1.9301 -3.2339 -0.8576 -6.2348 -4.8020 -11.5375 13.1558 -3.0938 -28.6703 13.7518 2.9696 6.4640 2.4596 -8.9367 -15.2454 -2976.1937 -1335.6489 -533.7553 115.5051 -106.9216 50.2283 27.9267 3.0264 43.3414 -741.6611 -646.5988 -317.5496 -5.6983 -19.9780 37.3066 0 -655.779904 5.909E-9 7.59E-6 3.8392509,-1.4349571,-2.4042938,-0.6375937,-4.635415,-3.5701513 C01 [X(C13H18O2)] 0.2016269 -0.7648798 -0.235438 @ 0.000019005 0.000025238 -0.000022878 -0.000003471 0.000006665 0.000002145 0.000005906 0.000012688 0.000003328 -0.000022087 -0.000020658 0.000034709 -0.000004017 0.000004488 -0.000004187 -0.000001763 -0.000000115 -0.000006279 -0.000003343 -0.000001538 -0.000001787 0.000001396 -0.000001605 -0.000009248 0.000004105 -0.000005332 -0.000003892 0.000007225 0.000005807 0.000001618 -0.000003708 0.000000906 0.000003046 -0.000000213 -0.000001085 0.000005315 -0.000001438 -0.000023126 0.000005193 -0.000004587 -0.000001634 0.000004514 -0.000000313 0.000016044 0.000005393 0.000001922 -0.000002441 -0.000006028 0.000001218 -0.000001818 -0.000002252 0.000000225 -0.000000985 -0.000002914 -0.000000697 0.000002788 -0.000000933 0.000002135 0.000000818 -0.000007072 0.000002663 -0.000003161 -0.000007021 0.000001280 0.000002260 -0.000004666 0.000000617 -0.000004460 0.000000078 -0.000000798 -0.000005443 -0.000003370 0.000001132 -0.000006190 0.000000399 -0.000000024 -0.000000657 -0.000003541 -0.000001511 0.000001546 0.000002204 -0.000000500 -0.000003250 -0.000000663 -0.000001192 0.000000556 0.000006088 -0.000000532 -0.000002626 0.000005811 -0.000000930 0.000004126 0.000000646 0.000001763 0.000000476 0.000000854 0.000000531 0.000001720 0.000005389 188.13789999999995 AuxInfo=1/0/N:6,8,15,14,11,12,9,10,5,3,4,13,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.1/rA:33OO1CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s7;s7;s9;s10;s1s2;s11s12;s13;s3;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000118155 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:6,8,15,14,11,12,9,10,5,3,4,13,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.1/rA:33OO1CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s7;s7;s9;s10;s1s2;s11s12;s13;s3;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29497.inp" -scrdir="/scratch/" chk=000118155-Freq.chk nprocshared=8 mem=21GB #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 000118155 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000046 0.115090 0.029976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.071698e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.3892311754 186 432 186 56 56 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:6,8,15,14,11,12,9,10,5,3,4,13,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.1/rA:33OO1CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s7;s7;s9;s10;s1s2;s11s12;s13;s3;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337157 0.000000 2.446086 4.178578 0.000000 1.511763 2.805188 1.546473 0.000000 2.998170 4.456670 1.564377 2.567441 0.000000 2.930029 5.115342 1.546031 2.579421 2.555655 0.000000 3.839025 4.543880 2.588707 3.164904 1.522563 3.919596 0.000000 2.467952 3.383347 2.605915 1.534205 3.968606 3.160253 4.529288 0.000000 5.091010 5.762782 3.367604 4.156189 2.551948 4.617070 1.420516 5.295347 0.000000 3.913791 3.887530 3.509237 3.495906 2.568351 4.902933 1.419323 4.864047 2.436739 0.000000 6.122117 6.340194 4.629035 5.157680 3.857373 5.970062 2.466670 6.207694 1.412552 2.820532 0.000000 5.182197 4.696113 4.733475 4.640727 3.868414 6.194745 2.465493 5.843153 2.818500 1.413705 2.442912 0.000000 1.396497 1.253277 3.685159 2.486560 3.980382 4.325149 4.466897 3.224656 5.788446 4.078140 6.602676 5.165144 0.000000 6.165040 5.886367 5.198621 5.365403 4.377464 6.652601 2.855120 6.453418 2.449732 2.450846 1.414849 1.413591 6.342462 0.000000 2.392221 2.468187 4.780040 3.807309 4.920066 5.073792 5.580648 4.466110 6.969300 5.169274 7.832952 6.281221 1.515089 7.539810 0.000000 3.391079 4.813658 1.110896 2.133922 2.174601 2.171944 2.721955 2.780388 3.035338 3.780887 4.216733 4.782811 4.536397 4.967334 5.758625 0.000000 2.116982 2.411706 2.187091 1.105770 2.722159 3.527231 2.751312 2.170477 3.735017 2.745157 4.501423 3.718830 2.559719 4.499084 4.031762 2.516100 0.000000 3.897165 5.538694 2.170713 3.497912 1.107316 2.640495 2.160096 4.764911 2.713650 3.393232 4.094656 4.574855 4.973963 4.859547 5.776077 2.567775 3.772892 0.000000 2.584091 4.073488 2.178807 2.751987 1.106396 2.862189 2.175245 4.233186 3.434656 2.708067 4.618191 4.105550 3.416205 4.890221 4.103786 3.075693 2.948394 1.778660 0.000000 3.938175 6.097059 2.190903 3.532225 2.773094 1.105408 4.117109 4.153285 4.570974 5.295570 5.967132 6.540625 5.317543 6.829589 6.014516 2.518685 4.358890 2.396002 3.225147 0.000000 3.318668 5.411455 2.210132 2.848372 3.531869 1.104425 4.764574 2.847014 5.367824 5.700934 6.661573 6.933841 4.674514 7.355405 5.443622 2.525810 3.881707 3.675210 3.873409 1.782740 0.000000 2.602326 4.929483 2.194015 2.859768 2.831046 1.104220 4.304071 3.555289 5.226500 5.101377 6.576875 6.478146 3.935906 7.118297 4.383295 3.097142 3.829639 2.970644 2.696464 1.790403 1.786795 0.000000 2.691082 4.049253 2.918009 2.192731 4.375115 2.891932 5.218991 1.103240 6.003687 5.681954 7.044166 6.771510 3.605368 7.389178 4.566533 3.210606 3.095114 5.020484 4.554705 3.900297 2.295720 3.174901 0.000000 3.435628 4.198510 2.841826 2.175934 4.247264 3.496269 4.619644 1.105599 5.099191 5.088789 5.922862 5.913742 4.210696 6.294754 5.527300 2.561849 2.563350 4.946196 4.758595 4.311254 3.087745 4.160573 1.791976 0.000000 2.759820 2.908230 3.545680 2.178383 4.738911 4.175197 5.127388 1.103378 5.962716 5.177890 6.722716 6.035560 3.025322 6.758935 4.257455 3.760304 2.453092 5.643063 4.868015 5.206235 3.878534 4.414570 1.792519 1.786672 0.000000 5.471554 6.476662 3.375250 4.471896 2.747177 4.363999 2.179148 5.484734 1.097882 3.432827 2.175950 3.916336 6.368244 3.441959 7.517509 2.873037 4.286269 2.528346 3.762000 4.089475 5.070003 5.097133 6.054186 5.189063 6.296487 0.000000 3.323993 3.108778 3.624267 3.313287 2.779317 4.890911 2.180365 4.715291 3.434055 1.096930 3.917428 2.174187 3.236200 3.440369 4.193533 4.159837 2.629377 3.719494 2.497529 5.432011 5.682285 4.870137 5.470281 5.165789 4.899792 4.343614 0.000000 7.097878 7.366642 5.407751 6.040322 4.728859 6.663820 3.456181 6.973179 2.177681 3.916729 1.096221 3.437789 7.640387 2.180212 8.894107 4.839010 5.432849 4.801532 5.570109 6.541203 7.297542 7.362126 7.788143 6.554644 7.527508 2.502573 5.013631 0.000000 5.605734 4.682914 5.562492 5.236198 4.743032 7.015796 3.453328 6.381951 3.914286 2.176124 3.438368 1.095811 5.312773 2.179946 6.331621 5.695086 4.245069 5.518391 4.801595 7.450582 7.731415 7.201596 7.339362 6.533603 6.401362 5.012128 2.496474 4.346923 0.000000 7.160701 6.660535 6.258070 6.350806 5.473284 7.725528 3.950950 7.355651 3.443906 3.444934 2.182952 2.181928 7.234956 1.095832 8.428963 5.970027 5.426381 5.934245 5.966877 7.897729 8.396192 8.206202 8.333707 7.140885 7.581355 4.347715 4.345381 2.514780 2.515346 0.000000 2.523081 3.282025 4.649297 4.013935 4.597444 4.752117 5.434843 4.868661 6.835043 5.176263 7.803022 6.396727 2.169214 7.618953 1.101599 5.715663 4.362979 5.304408 3.650497 5.572152 5.261085 3.911744 4.860158 5.909459 4.890608 7.304154 4.228369 8.854870 6.545432 8.562696 0.000000 2.831703 3.038425 5.242567 4.203976 5.641457 5.321072 6.418493 4.513037 7.768519 6.111926 8.681452 7.233260 2.151042 8.450667 1.105464 6.190405 4.590911 6.458738 4.900177 6.313013 5.489831 4.602753 4.411433 5.613029 4.215570 8.239660 5.188363 9.717663 7.304968 9.345995 1.781960 0.000000 3.310150 2.648560 5.638182 4.610716 5.610682 6.078402 6.058495 5.300800 7.456019 5.406468 8.175509 6.357078 2.151820 7.699957 1.100214 6.580510 4.615654 6.503393 4.757452 6.994988 6.491899 5.412775 5.521155 6.323931 4.954842 8.117288 4.349441 9.260316 6.220298 8.502249 1.809739 1.789850 0.000000 C13H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:6,8,15,14,11,12,9,10,5,3,4,13,7,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.1/rA:33OO1CCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s7;s7;s9;s10;s1s2;s11s12;s13;s3;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8430388 0.3787089 0.3077682 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= 8001 NPrTT= 40272 LenC2= 7439 LenP2D= 24684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.09D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.431943334162 -655.443034562535 -0.011091228373 -655.623760925861 -0.180726363326 -655.060456466056 0.563304459804 -655.732751196937 -0.672294730880 -655.778188567879 -0.045437370942 -655.779870703304 -0.001682135425 -655.779961362004 -0.000090658700 -655.779969946033 -0.000008584030 -655.779907020569 0.000062925464 -655.779906623075 0.000000397495 -655.779907336187 -0.000000713112 -655.779907371902 -0.000000035715 -655.779907437399 -0.000000065497 -655.779907438025 -0.000000000626 -655.779907438057 -0.000000000033 -655.779907438063 -0.000000000006 -655.779907438 17 6.523901250879e+02 -3.508011369767e+03 1.209452106065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626964. IVT= 125320 IEndB= 125320 NGot= 2818572288 MDV= 2667214833 LenX= 2667214833 LenY= 2667179796 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511306. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 2.46D+02 7.05D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 7.57D+01 1.54D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 2.50D-01 4.86D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 4.99D-05 6.67D-04. 51 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 4.66D-09 7.03D-06. 3 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 4.67D-13 6.30D-08. 2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 2.76D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.060 -2.587 155.004 18.274 -4.002 105.423 259.949 -1.840 294.246 50.549 -22.349 179.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1464.300S 2017-08-25T20:04:36.000+02:00 -18.79840 -18.75640 -10.02754 -9.95455 -9.91110 -9.91036 -9.90729 -9.90292 -9.90144 -9.90113 -9.90056 -9.89856 -9.89608 -9.88881 -9.88272 -0.99997 -0.92418 -0.77460 -0.74347 -0.69796 -0.67728 -0.66893 -0.65828 -0.61008 -0.58278 -0.54157 -0.53680 -0.51852 -0.47726 -0.45352 -0.44295 -0.42577 -0.41219 -0.40639 -0.40001 -0.39091 -0.38385 -0.37828 -0.36775 -0.36697 -0.35424 -0.34647 -0.34219 -0.33338 -0.32670 -0.31900 -0.31593 -0.29958 -0.29506 -0.28740 -0.28482 -0.27529 -0.25148 -0.22388 -0.22106 -0.21330 -0.04274 -0.03444 -0.03244 0.05185 0.08406 0.08867 0.09414 0.10270 0.11041 0.11548 0.12580 0.13045 0.13276 0.13383 0.13718 0.14258 0.15028 0.15270 0.16259 0.16755 0.16904 0.17485 0.17837 0.18435 0.18980 0.19766 0.19959 0.20754 0.21387 0.22420 0.23085 0.24407 0.25257 0.25568 0.27064 0.27167 0.27867 0.28303 0.29226 0.29900 0.30402 0.32369 0.32479 0.34346 0.34469 0.35222 0.36420 0.36574 0.37606 0.38175 0.38940 0.39731 0.40384 0.40893 0.42416 0.42714 0.43343 0.44055 0.45061 0.46505 0.47257 0.47534 0.49034 0.50380 0.51676 0.53567 0.56253 0.57368 0.58182 0.61950 0.62824 0.62883 0.63675 0.65830 0.66738 0.69889 0.70087 0.74735 0.76166 0.77438 0.83779 0.84587 0.87025 0.88759 0.90017 0.91726 0.92104 0.93138 0.96836 0.98896 1.01620 1.02722 1.04279 1.05491 1.06955 1.07533 1.08089 1.09726 1.11083 1.12054 1.13993 1.16226 1.17155 1.19632 1.20245 1.23742 1.25638 1.29397 1.30918 1.32740 1.38628 1.42082 1.50992 1.66771 1.74830 22.33020 22.37002 22.49240 22.54718 22.55930 22.60776 22.61256 22.64061 22.65434 22.67976 22.68434 22.69461 22.78590 41.52227 41.53487 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.289769 -0.256418 -0.064850 0.027181 -0.596134 -0.745221 0.495438 -0.737027 -0.414788 -0.404276 -0.229964 -0.238235 0.297799 -0.243424 -0.757766 0.211813 0.275378 0.202715 0.225839 0.210177 0.219000 0.237850 0.226767 0.216834 0.245270 0.229541 0.241316 0.222411 0.227626 0.227313 0.244903 0.247988 0.244716 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C C C C C C C C C -0.289769 -0.256418 0.146962 0.302559 -0.167580 -0.078195 0.495438 -0.048157 -0.185247 -0.162960 -0.007554 -0.010609 0.297799 -0.016111 -0.020158 0.00000 -2.56964945e-01 7.19530670e-01 -3.11749292e-01 1.63060208e+02 -2.58673568e+00 1.55004275e+02 1.82741672e+01 -4.00184418e+00 1.05422624e+02 -15.0871 -13.7999 -8.4683 -3.5387 -0.0007 -0.0006 0.0002 28.0471 33.9225 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.8890 28.0410 33.8548 49.4863 66.5322 88.6674 103.2096 156.6292 186.4126 187.0258 217.9167 224.9935 286.5983 314.3982 335.6133 356.1367 401.8903 410.2753 463.6337 517.2450 546.2217 567.5582 594.9590 597.5895 617.9184 703.7996 743.4275 776.7288 804.0525 809.5184 851.4683 887.3873 903.0391 916.5443 931.2619 973.5417 983.5228 990.2025 993.0777 996.5288 1007.0029 1026.7473 1040.6960 1049.3241 1088.8468 1101.6848 1135.9208 1156.7560 1171.1895 1185.0755 1187.4507 1207.0355 1215.2029 1273.7013 1305.2411 1318.2381 1328.8233 1337.2478 1353.7225 1380.3756 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