Gaussian 09 GINC-KIMIK2027 CBGUSER 000149782 EM64L-G09RevD.01 28-Jul-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 272.16819999999984 0 1 AuxInfo=1/0/N:21,20,19,18,17,14,16,9,8,7,11,15,6,13,12,10,2,5,4,1,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33OOOO1O1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s6;s10;s4s6s8;s5s7s9;s7;s2s11s14;s3s11;s8;s9;s17;s18s19;s3;s14;s16;s16;s17;s18;s19;s20;s1;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28225.inp" -scrdir="/scratch/" chk=000149782.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 000149782 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 16 16 16 12 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 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 R34 R35 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 14 14 16 16 17 17 18 18 19 19 20 21 21 21 10 29 15 30 16 21 12 13 7 10 12 13 14 9 12 17 13 18 11 15 16 15 22 23 24 19 25 20 26 20 27 28 31 32 33 1.365 0.9712 1.3628 0.9725 1.4209 1.4214 1.2246 1.2247 1.3964 1.4 1.4772 1.4771 1.4001 1.3964 1.4772 1.4 1.4772 1.4001 1.3951 1.3935 1.496 1.3952 1.0873 1.097 1.0977 1.3952 1.0867 1.3951 1.0867 1.3935 1.0861 1.0862 1.0933 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 16 7 7 10 6 6 13 9 9 12 8 8 13 1 1 6 10 10 15 4 4 6 5 5 7 7 7 15 2 2 11 3 3 3 11 11 23 8 8 19 9 9 20 17 17 20 18 18 19 3 3 3 31 31 32 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 29 30 21 10 12 12 13 14 14 12 17 17 13 18 18 6 11 11 15 16 16 6 8 8 7 9 9 15 22 22 11 14 14 11 23 24 23 24 24 19 25 25 20 26 26 20 27 27 19 28 28 31 32 33 32 33 33 109.957 109.1456 111.549 119.921 120.4746 119.6044 120.4848 119.9095 119.6056 120.4744 119.9204 119.6051 120.4808 119.9139 119.6052 122.0378 117.978 119.9842 120.0986 120.2113 119.6901 121.855 119.0995 119.0454 120.4788 120.4814 119.0398 119.9874 120.5192 119.4935 120.7938 119.1069 120.0993 109.2183 110.7907 109.338 111.9136 110.2767 105.2286 119.9782 121.4465 118.5754 119.9826 121.3336 118.6838 120.1059 119.9465 119.9476 120.099 119.9465 119.9545 108.3242 110.5362 110.5039 108.604 108.6065 110.201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 29 29 30 30 21 21 21 16 16 16 10 10 12 12 7 7 12 12 7 7 10 10 6 6 14 14 6 6 13 13 12 12 17 17 9 9 17 17 9 9 12 12 8 8 18 18 8 8 13 13 1 1 6 6 10 10 16 16 10 10 10 15 15 15 7 7 22 22 8 8 25 25 9 9 26 26 17 17 27 27 1 1 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 10 10 15 15 16 16 16 21 21 21 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 11 11 11 11 15 15 15 15 16 16 16 16 16 16 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 6 11 11 14 11 23 24 31 32 33 13 14 13 14 1 11 1 11 4 8 4 8 5 9 5 9 15 22 15 22 13 18 13 18 4 6 4 6 19 25 19 25 5 7 5 7 20 26 20 26 15 16 15 16 2 14 2 14 3 23 24 3 23 24 2 11 2 11 20 27 20 27 19 28 19 28 18 28 18 28 -147.5535 32.4377 179.9924 0.0053 -179.9978 56.2835 -59.2482 179.9141 61.0367 -61.2242 179.9749 -0.0286 -0.0337 179.9628 -179.9952 0.0138 0.0133 -179.9777 179.9336 0.0288 -0.075 -179.9797 -179.9562 0.0243 0.0473 -179.9721 0.0245 -179.9887 -179.979 0.0078 0.0059 -179.9845 179.9895 -0.001 -179.9221 -0.0147 0.0943 -179.9983 0.0002 -179.9937 179.9839 -0.0099 179.9704 -0.0102 -0.0391 179.9803 0.0108 179.9914 -179.9797 0.0008 -179.9861 0.0141 0.0052 -179.9946 -179.9963 -0.0094 0.0035 179.9905 -89.9958 33.0568 149.8295 90.0043 -146.9431 -30.1704 179.9817 -0.0055 -0.0052 -179.9924 -0.0093 -179.9917 179.9847 0.0023 -0.02 179.9926 179.999 0.0116 0.0193 -179.9934 -179.9983 -0.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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= 11325 NPrTT= 59130 LenC2= 9770 LenP2D= 31810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.35D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00368 0.00930 0.01232 0.01306 0.01407 0.01564 0.01653 0.01767 0.01818 0.01878 0.01898 0.02069 0.02114 0.02120 0.02121 0.02125 0.02150 0.02156 0.02160 0.02166 0.02170 0.02203 0.02360 0.04122 0.04610 0.05496 0.07242 0.08398 0.10239 0.10666 0.11471 0.14414 0.14785 0.15998 0.15999 0.16000 0.16005 0.16014 0.16074 0.16171 0.16505 0.19648 0.22000 0.22552 0.22778 0.23508 0.24411 0.24513 0.24903 0.24990 0.25000 0.25021 0.25091 0.25286 0.25544 0.27280 0.31026 0.33258 0.33410 0.33702 0.33932 0.34047 0.34330 0.34364 0.34518 0.34872 0.35141 0.35202 0.35221 0.35260 0.35293 0.36957 0.39844 0.40211 0.41479 0.41903 0.42031 0.42943 0.45165 0.45721 0.45883 0.46056 0.46353 0.46483 0.47228 0.48981 0.50078 0.52488 0.53071 0.61489 0.89897 0.93470 1.07654 RFO step: Lambda=-1.24667327D-06. 1 2 0.00062813 0.00000074 0.00000064 0.00000059 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 R34 R35 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 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 D78 D79 D80 2.59846 1.93189 2.65426 1.86909 2.80493 2.77112 2.40283 2.40777 2.70877 2.71739 2.81095 2.83775 2.65939 2.68811 2.85280 2.67643 2.80697 2.68058 2.70656 2.66701 2.86279 2.66122 2.07199 2.10417 2.08681 2.66297 2.06816 2.65969 2.06843 2.68164 2.07011 2.06969 2.07892 2.09153 2.09512 1.88477 1.93380 1.97179 2.05203 2.09750 2.13366 2.13152 2.12122 2.03042 2.13523 2.08178 2.06613 2.09996 2.09738 2.08584 2.09169 2.08000 2.11148 2.07440 2.12335 2.08398 2.16084 2.07499 2.04735 2.10713 2.12214 2.05391 2.08830 2.05765 2.13719 2.03452 2.13018 2.11837 1.90327 1.89052 1.91465 1.93251 1.92721 1.89530 2.10137 2.05699 2.12482 2.09648 2.06202 2.12468 2.09790 2.09309 2.09219 2.09144 2.09686 2.09489 1.85477 1.92251 1.93951 1.91473 1.91866 1.91293 -2.90093 0.24667 -3.11573 0.04170 3.09762 0.99316 -1.07293 -3.12609 1.08420 -1.03922 -3.11901 0.01369 0.02211 -3.12837 3.11251 -0.03521 -0.02861 3.10686 3.09168 -0.04515 -0.05041 3.09595 -3.13692 0.01005 0.01313 -3.12309 0.01185 -3.14105 -3.13815 -0.00786 -0.00718 3.13237 -3.13945 0.00010 -3.09857 0.03850 0.03378 -3.11233 -0.00312 3.13731 -3.13577 0.00466 3.12962 -0.01741 -0.00995 3.12621 0.00265 -3.13894 -3.14097 0.00063 -3.11661 0.08334 0.03106 -3.05217 -3.13046 -0.00459 -0.04588 3.07998 -0.63365 1.44484 -2.73860 2.56662 -1.63808 0.46166 3.10834 -0.01666 -0.02141 3.13677 0.00342 -3.13884 -3.13697 0.00395 -0.00237 3.13977 3.13921 -0.00183 -0.00065 3.14039 -3.14157 -0.00053 -0.00030 -0.00027 0.00003 0.00001 -0.00005 -0.00004 0.00002 -0.00003 0.00003 0.00014 0.00020 0.00001 0.00008 0.00001 0.00003 -0.00001 0.00008 -0.00001 -0.00031 0.00009 0.00003 0.00008 0.00001 0.00006 0.00005 0.00004 0.00001 0.00006 0.00000 0.00004 0.00002 0.00001 0.00005 0.00005 0.00006 -0.00022 -0.00002 -0.00003 -0.00004 -0.00002 0.00006 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00027 -0.00033 0.00006 0.00006 -0.00012 0.00007 0.00009 -0.00006 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00004 0.00005 -0.00001 -0.00004 -0.00006 0.00000 0.00008 0.00001 0.00002 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00004 0.00003 -0.00003 -0.00004 -0.00003 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 0.00004 0.00000 0.00006 -0.00007 0.00008 -0.00008 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 0.00003 0.00002 0.00001 0.00006 -0.00008 0.00008 -0.00006 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00005 0.00002 -0.00002 0.00005 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00066 -0.00001 0.00001 -0.00042 -0.00026 -0.00013 -0.00018 -0.00010 0.00007 0.00035 0.00002 0.00007 0.00001 0.00003 -0.00007 0.00022 -0.00008 -0.00021 0.00004 0.00009 0.00013 0.00001 0.00017 0.00000 0.00009 -0.00001 0.00011 -0.00001 -0.00002 0.00001 0.00001 0.00005 0.00007 0.00011 -0.00018 -0.00002 0.00002 0.00001 0.00008 -0.00009 0.00000 -0.00003 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0.00009 0.00010 -0.00003 -0.00001 -0.00001 0.00002 -0.00015 -0.00011 -0.00002 -0.00005 -0.00003 -0.00007 -0.00012 0.00021 0.00003 0.00001 -0.00007 0.00003 0.00009 0.00009 0.00009 0.00015 0.00013 0.00000 0.00006 0.00000 0.00005 0.00002 0.00001 0.00003 -0.00018 0.00011 0.00011 0.00001 0.00002 0.00004 0.00013 0.00000 0.00002 0.00003 0.00000 0.00006 0.00003 0.00002 0.00007 0.00005 0.00006 -0.00025 -0.00010 0.00001 0.00003 -0.00007 0.00004 0.00007 -0.00002 -0.00005 0.00008 0.00001 -0.00009 -0.00003 0.00000 0.00003 0.00012 -0.00013 0.00001 0.00000 0.00042 -0.00041 0.00017 -0.00016 -0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00003 0.00003 -0.00016 0.00007 0.00008 -0.00024 0.00026 0.00009 0.00020 0.00004 -0.00033 0.00000 -0.00005 0.00005 -0.00001 -0.00005 0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00004 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00027 -0.00087 -0.00046 -0.00005 0.00070 0.00045 0.00065 -0.00001 -0.00003 -0.00006 -0.00027 -0.00039 -0.00055 -0.00067 0.00038 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0.00007 -0.00021 0.00021 -0.00014 -0.00009 -0.00004 0.00008 -0.00005 0.00000 0.00029 -0.00028 0.00010 -0.00004 -0.00007 0.00013 0.00026 0.00046 -0.00015 -0.00002 -0.00066 -0.00001 0.00017 -0.00016 -0.00001 0.00015 -0.00014 -0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00020 0.00025 0.00011 -0.00018 -0.00021 -0.00017 0.00116 -0.00019 -0.00029 0.00028 -0.00094 -0.00099 -0.00061 -0.00012 -0.00016 -0.00019 -0.00057 -0.00062 -0.00104 -0.00109 0.00003 0.00140 0.00051 0.00188 -0.00135 0.00189 -0.00184 0.00140 -0.00075 0.00004 -0.00071 0.00008 -0.00028 0.00021 -0.00032 0.00016 0.00091 0.00061 0.00045 0.00016 0.00121 -0.00187 0.00167 -0.00141 -0.00009 0.00008 -0.00053 -0.00036 0.00083 0.00003 0.00112 0.00033 -0.00014 0.00001 -0.00044 -0.00028 0.00008 0.00030 -0.00128 -0.00107 0.00091 0.00035 0.00071 0.00014 0.00025 0.00056 -0.00038 0.00046 0.00076 -0.00017 -0.00017 0.00043 -0.00068 -0.00009 0.00000 0.00002 -0.00017 -0.00016 0.00006 0.00010 -0.00010 -0.00006 0.00001 -0.00003 -0.00001 -0.00004 2.59805 1.93143 2.65427 1.86910 2.80444 2.77089 2.40279 2.40768 2.70876 2.71761 2.81144 2.83778 2.65952 2.68812 2.85288 2.67638 2.80720 2.68053 2.70616 2.66715 2.86299 2.66136 2.07202 2.10438 2.08695 2.66307 2.06817 2.65983 2.06842 2.68168 2.07015 2.06972 2.07905 2.09165 2.09530 1.88433 1.93368 1.97183 2.05207 2.09751 2.13360 2.13160 2.12116 2.03040 2.13530 2.08182 2.06603 2.10001 2.09740 2.08578 2.09227 2.07942 2.11149 2.07452 2.12342 2.08378 2.16105 2.07484 2.04726 2.10709 2.12221 2.05387 2.08829 2.05794 2.13690 2.03462 2.13015 2.11830 1.90340 1.89078 1.91511 1.93236 1.92718 1.89464 2.10137 2.05716 2.12466 2.09647 2.06218 2.12454 2.09788 2.09310 2.09221 2.09143 2.09689 2.09487 1.85497 1.92276 1.93962 1.91455 1.91845 1.91276 -2.89977 0.24648 -3.11602 0.04198 3.09668 0.99218 -1.07353 -3.12621 1.08404 -1.03941 -3.11959 0.01307 0.02107 -3.12946 3.11254 -0.03380 -0.02810 3.10875 3.09033 -0.04326 -0.05225 3.09735 -3.13767 0.01008 0.01242 -3.12301 0.01157 -3.14084 -3.13848 -0.00770 -0.00627 3.13299 -3.13900 0.00025 -3.09736 0.03663 0.03545 -3.11374 -0.00321 3.13739 -3.13630 0.00431 3.13044 -0.01737 -0.00883 3.12654 0.00250 -3.13892 -3.14141 0.00035 -3.11653 0.08364 0.02978 -3.05324 -3.12955 -0.00424 -0.04518 3.08013 -0.63340 1.44540 -2.73899 2.56708 -1.63731 0.46149 3.10817 -0.01623 -0.02210 3.13668 0.00342 -3.13882 -3.13714 0.00380 -0.00231 3.13987 3.13911 -0.00189 -0.00064 3.14036 -3.14158 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000067 0.003339 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.463217e-06 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 R34 R35 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 14 14 16 16 17 17 18 18 19 19 20 21 21 21 10 29 15 30 16 21 12 13 7 10 12 13 14 9 12 17 13 18 11 15 16 15 22 23 24 19 25 20 26 20 27 28 31 32 33 1.375 1.0223 1.4046 0.9891 1.4843 1.4664 1.2715 1.2741 1.4334 1.438 1.4875 1.5017 1.4073 1.4225 1.5096 1.4163 1.4854 1.4185 1.4322 1.4113 1.5149 1.4083 1.0965 1.1135 1.1043 1.4092 1.0944 1.4074 1.0946 1.4191 1.0955 1.0952 1.1001 1.1068 1.1087 -DE/DX = -0.0003|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 10 15 16 7 7 10 6 6 13 9 9 12 8 8 13 1 1 6 10 10 15 4 4 6 5 5 7 7 7 15 2 2 11 3 3 3 11 11 23 8 8 19 9 9 20 17 17 20 18 18 19 3 3 3 31 31 32 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 29 30 21 10 12 12 13 14 14 12 17 17 13 18 18 6 11 11 15 16 16 6 8 8 7 9 9 15 22 22 11 14 14 11 23 24 23 24 24 19 25 25 20 26 26 20 27 27 19 28 28 31 32 33 32 33 33 107.9892 110.7986 112.9755 117.5728 120.1778 122.2494 122.127 121.5367 116.3344 122.3398 119.2774 118.3807 120.3189 120.1712 119.5098 119.8452 119.175 120.9789 118.8541 121.6589 119.4035 123.8071 118.8879 117.3045 120.7294 121.5894 117.6805 119.6505 117.8944 122.4517 116.5693 122.0505 121.3739 109.0492 108.3187 109.7014 110.7248 110.4208 108.5925 120.3998 117.8569 121.7433 120.1197 118.1453 121.735 120.2009 119.9255 119.8736 119.8306 120.1413 120.0281 106.2702 110.1515 111.1259 109.7059 109.9313 109.6029 -DE/DX = -0.0002|-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 = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 29 29 30 30 21 21 21 16 16 16 10 10 12 12 7 7 12 12 7 7 10 10 6 6 14 14 6 6 13 13 12 12 17 17 9 9 17 17 9 9 12 12 8 8 18 18 8 8 13 13 1 1 6 6 10 10 16 16 10 10 10 15 15 15 7 7 22 22 8 8 25 25 9 9 26 26 17 17 27 1 1 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 10 10 15 15 16 16 16 21 21 21 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 11 11 11 11 15 15 15 15 16 16 16 16 16 16 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 6 11 11 14 11 23 24 31 32 33 13 14 13 14 1 11 1 11 4 8 4 8 5 9 5 9 15 22 15 22 13 18 13 18 4 6 4 6 19 25 19 25 5 7 5 7 20 26 20 26 15 16 15 16 2 14 2 14 3 23 24 3 23 24 2 11 2 11 20 27 20 27 19 28 19 28 18 28 18 -166.2111 14.1332 -178.5183 2.3894 177.4804 56.9041 -61.4741 -179.1118 62.12 -59.5427 -178.7061 0.7843 1.2671 -179.2425 178.3335 -2.0172 -1.6391 178.0102 177.14 -2.5872 -2.8881 177.3847 -179.7325 0.5758 0.7522 -178.9396 0.6787 -179.9689 -179.8028 -0.4504 -0.4113 179.4718 -179.8775 0.0057 -177.535 2.206 1.9357 -178.3232 -0.179 179.7546 -179.6663 0.2673 179.3138 -0.9972 -0.5701 179.1189 0.1517 -179.8479 -179.9643 0.0361 -178.5689 4.7749 1.7795 -174.8767 -179.362 -0.263 -2.6289 176.47 -36.3053 82.7832 -156.9105 147.0564 -93.855 26.4513 178.0948 -0.9543 -1.227 179.7239 0.196 -179.8425 -179.735 0.2266 -0.1358 179.8957 179.8637 -0.1047 -0.0373 179.9312 -179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 272.16819999999984 AuxInfo=1/0/N:21,20,19,18,17,14,16,9,8,7,11,15,6,13,12,10,2,5,4,1,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33OOOO1O1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s6;s10;s4s6s8;s5s7s9;s7;s2s11s14;s3s11;s8;s9;s17;s18s19;s3;s14;s16;s16;s17;s18;s19;s20;s1;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.762275 0.000000 3.344050 3.387401 0.000000 2.567999 6.362480 5.681349 0.000000 5.995899 5.029237 7.057630 5.343979 0.000000 2.418857 4.156397 4.446423 2.364563 3.602789 0.000000 3.682461 3.658148 4.943186 3.612796 2.348843 1.396374 0.000000 4.332450 6.484284 6.875034 2.332657 3.602865 2.546136 2.903844 0.000000 5.145826 6.176647 7.206258 3.592055 2.348912 2.903879 2.546002 1.396435 0.000000 1.364990 3.666394 3.218612 2.820684 4.768299 1.400047 2.420808 3.823910 4.303727 0.000000 2.365670 2.396605 2.378277 4.214349 4.999237 2.420511 2.793804 4.966647 5.158802 1.395139 0.000000 2.856708 5.633545 5.567931 1.224628 4.119624 1.477159 2.494804 1.477177 2.494871 2.487055 3.769055 0.000000 4.913619 4.864541 6.377501 4.119257 1.224746 2.494889 1.477110 2.494930 1.477154 3.777667 4.270873 2.894878 0.000000 4.157216 2.377713 4.436819 4.783237 2.794695 2.420704 1.400089 4.303737 3.823853 2.792854 2.416287 3.777579 2.487064 0.000000 3.645546 1.362814 3.210788 5.020640 4.188633 2.793681 2.420605 5.158825 4.966606 2.416260 1.393533 4.270799 3.769096 1.395161 0.000000 2.789624 2.835124 1.420887 5.171903 6.467067 3.792891 4.289762 6.309711 6.620228 2.506938 1.495969 4.993139 5.766808 3.783598 2.498996 0.000000 5.205456 7.862766 8.003852 2.768300 4.768381 3.823884 4.303662 1.400016 2.420827 4.973065 6.219573 2.487054 3.777689 5.703651 6.524964 7.479776 0.000000 6.520574 7.350864 8.566963 4.752681 2.794803 4.303813 3.823881 2.420848 1.400132 5.703759 6.525072 3.777716 2.487134 4.973151 6.219675 7.998739 2.793003 0.000000 6.563489 8.809576 9.242712 4.162484 4.999233 4.966595 5.158679 2.420459 2.793691 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9.227727 9.472783 2.678363 5.198698 0.000000 3.922970 2.362817 2.127856 6.361799 6.824955 4.648623 4.849153 7.202818 7.340263 3.451273 2.163759 5.986698 6.306164 4.049561 2.651144 1.104293 8.465554 8.691622 9.651417 9.753700 2.731837 4.765851 1.800939 0.000000 5.109829 8.390537 7.602509 2.425165 5.807437 4.145526 4.916789 2.156903 3.429116 5.154929 6.521765 2.669731 4.677231 6.312362 6.986791 7.698529 1.094421 3.922156 2.192339 3.454983 8.886918 6.990749 7.994811 8.599078 0.000000 7.356982 7.483379 9.158874 5.817577 2.507557 4.983448 4.176681 3.440753 2.162177 6.388695 7.014860 4.728945 2.686523 5.064926 6.430480 8.528006 3.922204 1.094564 3.450385 2.190800 10.614102 4.868848 8.939819 8.985875 5.016032 0.000000 7.461130 9.975493 9.883528 4.856634 6.163101 5.980107 6.254560 3.443075 3.920620 7.240050 8.476135 4.686835 5.405958 7.627673 8.618491 9.809784 2.173947 3.437132 1.095456 2.182280 11.237513 8.008029 10.134099 10.614993 2.531541 4.358929 0.000000 8.352119 9.610782 10.527426 6.134461 4.927073 6.296009 5.982815 3.934949 3.442606 7.720604 8.674763 5.443900 4.681704 7.150227 8.402474 10.151161 3.442852 2.174515 2.183760 1.095234 11.968173 7.181621 10.525501 10.777936 4.362777 2.533187 2.512781 0.000000 1.022314 4.704558 1.627036 3.680901 6.807959 3.263050 4.396384 5.400513 6.156675 1.950427 2.420368 3.910131 5.776555 4.619568 3.817339 2.346891 6.313935 7.562223 7.681647 8.229862 2.801164 5.700835 2.737521 3.336159 6.089938 8.231258 8.455352 9.322982 0.000000 5.635090 0.989078 5.077274 7.110744 4.770912 4.723604 3.915078 6.816869 6.297693 4.428706 3.237233 6.187378 4.876692 2.517884 1.984360 3.771510 8.232292 7.359305 9.062149 8.679140 6.016929 2.390054 4.200379 3.313239 8.768193 7.257619 10.143180 9.530294 5.610870 0.000000 4.032609 5.979562 2.065087 6.566362 9.419723 6.158138 7.080676 8.361137 9.061963 4.769959 4.506953 6.889548 8.530226 6.906446 5.730708 3.377886 9.237372 10.464455 10.607162 11.166150 1.100119 7.868774 3.662633 3.713638 8.930160 11.069997 11.340222 12.252493 3.021315 6.943968 0.000000 4.659147 4.890425 2.119816 7.334685 9.091015 6.314885 6.913508 8.761378 9.203641 4.917209 4.131463 7.362504 8.399978 6.385504 5.049452 2.740416 9.834114 10.601315 11.143326 11.492765 1.106788 7.200925 3.069901 2.546181 9.713596 11.048547 11.990831 12.560028 3.684178 5.808512 1.804543 0.000000 4.082055 5.345733 2.133426 6.721668 9.157582 6.047095 6.851313 8.399665 8.998139 4.616941 4.108357 6.929378 8.340984 6.528713 5.256266 2.735721 9.375179 10.415713 10.733931 11.206720 1.108691 7.449426 2.477219 3.116286 9.146551 10.959152 11.524110 12.293971 3.149736 6.322284 1.808599 1.810401 0.000000 0.6467064 0.1861139 0.1455033 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= 225 225 225 225 225 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 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= 11325 NPrTT= 59130 LenC2= 9733 LenP2D= 31543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.49D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -991.422209680464 -991.439378110263 -0.017168429799 -989.539315578875 1.900062531388 -991.607174838137 -2.067859259262 -991.672481896868 -0.065307058731 -991.741009823899 -0.068527927031 -991.751072847738 -0.010063023839 -991.752191188008 -0.001118340269 -991.752258682382 -0.000067494374 -991.752287523810 -0.000028841428 -991.752297857024 -0.000010333215 -991.752312057810 -0.000014200786 -991.752317630417 -0.000005572606 -991.752318366921 -0.000000736505 -991.752252163231 0.000066203690 -991.752252373603 -0.000000210372 -991.752252269626 0.000000103977 -991.752252432287 -0.000000162661 -991.752252442505 -0.000000010218 -991.752252442781 -0.000000000276 -991.752252442831 -0.000000000050 -991.752252442808 0.000000000023 -991.752252443 22 9.887609829489e+02 -5.524719773992e+03 1.941265279152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.58867671e-01 -3.95195309e-01 1.48434008e-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 8 8 8 6 6 6 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 -0.014525022 0.017218344 0.003308908 0.027132260 0.002211448 0.002985362 -0.013857771 0.003268727 -0.030677866 0.005882218 0.068338818 0.004756473 -0.010252832 -0.069553227 -0.004677903 -0.017898825 0.020096045 0.003703815 0.007842235 -0.009087629 0.000947734 0.001123789 0.002421672 -0.000601430 0.001168211 -0.007309547 -0.000090641 0.007721162 -0.008151229 -0.003306928 0.024744280 -0.001869228 0.003917619 -0.003023295 -0.040141571 -0.002535605 0.003899115 0.042039171 0.002398791 -0.010179813 -0.005257883 -0.000880799 -0.018558899 0.001430010 -0.002733155 -0.002728453 -0.012602722 0.021079430 -0.004940650 0.010342265 0.000275481 -0.009152570 -0.008758126 -0.001140994 -0.004654809 0.010801245 0.000263258 -0.008379172 -0.009615741 -0.001151857 0.012833774 0.003717018 -0.006580754 -0.006275915 -0.005885205 -0.000896971 -0.001700345 0.010679474 0.006621440 0.002841187 -0.008580875 0.003988893 0.007057572 0.003756576 0.000748596 0.004567801 -0.006039073 -0.000023854 -0.004634705 0.004309196 -0.000096656 -0.005729028 -0.002499113 -0.000578220 0.017251870 0.005844626 -0.005872997 -0.000752386 -0.016123199 -0.000961009 0.000197998 0.000263702 -0.005519590 0.008546669 -0.004822227 0.006199725 0.004434349 0.009558259 0.007131705 0.069553227 0.014437702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -991.790493332472 -991.790549649138 -0.000056316666 -991.790542292541 0.000007356597 -991.790551281838 -0.000008989297 -991.790551395098 -0.000000113259 -991.790551555001 -0.000000159903 -991.790551559357 -0.000000004356 -991.790551559900 -0.000000000543 -991.790551560057 -0.000000000158 -991.790551560051 0.000000000006 -991.790551560 10 9.871675724482e+02 -5.477213209302e+03 1.918678788466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817835 -18.807910 -18.777538 -18.757938 -18.742108 -9.994455 -9.994285 -9.989262 -9.984851 -9.976640 -9.965464 -9.937235 -9.936871 -9.928224 -9.927696 -9.926953 -9.922029 -9.921187 -9.920279 -9.917940 -9.914333 -0.996471 -0.982366 -0.958880 -0.951177 -0.935886 -0.803116 -0.792175 -0.742762 -0.711178 -0.693978 -0.689763 -0.671033 -0.624789 -0.610652 -0.595711 -0.572660 -0.558814 -0.534948 -0.517465 -0.493500 -0.480943 -0.466032 -0.456561 -0.448387 -0.439166 -0.430249 -0.425436 -0.405672 -0.401551 -0.397736 -0.390144 -0.386792 -0.382129 -0.368729 -0.366241 -0.358218 -0.354448 -0.341938 -0.340606 -0.336378 -0.327885 -0.318747 -0.314385 -0.307656 -0.286142 -0.278476 -0.247558 -0.241153 -0.236459 -0.223674 -0.213685 -0.206716 -0.189681 -0.129063 -0.082405 -0.053424 -0.039326 -0.000223 0.013792 0.013855 0.025012 0.066903 0.080193 0.090167 0.100314 0.106110 0.118247 0.125587 0.127305 0.128081 0.135244 0.144028 0.152311 0.156158 0.163210 0.171504 0.179297 0.188176 0.195611 0.198524 0.201834 0.205276 0.218010 0.221842 0.227873 0.242004 0.244958 0.250416 0.258127 0.262430 0.272279 0.273522 0.281495 0.284820 0.291754 0.295048 0.297153 0.306365 0.310154 0.314584 0.326985 0.330734 0.340585 0.344853 0.354332 0.355137 0.362691 0.368481 0.374101 0.379818 0.385188 0.387638 0.390849 0.397385 0.402204 0.406915 0.413815 0.424008 0.442996 0.456494 0.467555 0.475449 0.480505 0.484915 0.493994 0.506429 0.508196 0.521283 0.533291 0.551717 0.561927 0.571103 0.578785 0.585836 0.592564 0.615326 0.625058 0.647508 0.663197 0.672586 0.683585 0.696747 0.708484 0.718193 0.740432 0.771994 0.777261 0.792155 0.795242 0.815134 0.836909 0.840165 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85939 0.95080 0.89768 1.14789 1.06468 1.24399 0.29225 0.29444 0.48242 1.13229 0.85947 0.94656 0.89661 1.15351 0.99887 1.30708 0.40236 0.21801 0.52527 1.13233 0.85950 0.93467 0.91350 1.05367 1.12007 1.24977 0.30820 0.33274 0.43710 1.13256 0.85910 0.97966 0.86651 1.35602 1.05305 0.94642 0.41669 0.21175 0.34666 1.13254 0.85915 0.97546 0.86785 1.33463 1.06060 0.96729 0.42777 0.22509 0.35651 1.17426 0.81375 0.74035 0.51053 0.89661 0.90505 0.82659 -0.03907 -0.20708 0.24673 1.17436 0.81370 0.75102 0.49189 0.91082 0.92014 0.77100 -0.10535 -0.33375 0.21896 1.17437 0.81369 0.75261 0.50300 0.91457 0.92115 0.76313 -0.06345 -0.25086 0.22084 1.17433 0.81371 0.75126 0.48837 0.92000 0.91368 0.78197 -0.05434 -0.28326 0.22487 1.17446 0.81371 0.76920 0.39425 0.94550 0.79738 0.77824 0.02918 0.06868 0.18063 1.17423 0.81395 0.74054 0.43521 0.88802 0.90336 0.84311 -0.09427 -0.07482 0.26387 1.17454 0.81365 0.78121 0.38888 0.92389 0.86499 0.70343 0.24003 0.09347 0.18789 1.17456 0.81359 0.78434 0.40166 0.93641 0.86602 0.68468 0.28921 0.08356 0.19096 1.17425 0.81399 0.73903 0.58980 0.89956 0.95351 0.80318 0.18261 0.25953 0.24953 1.17444 0.81378 0.77008 0.36481 0.86261 0.86735 0.80241 0.03733 -0.07486 0.19595 1.17439 0.81409 0.74003 0.67360 0.91728 0.80738 0.87095 0.12110 0.13030 0.14720 1.17438 0.81396 0.75513 0.56456 0.91546 0.96485 0.73027 0.03888 0.20759 0.21437 1.17439 0.81396 0.75572 0.55910 0.91332 0.96486 0.73034 0.05473 0.19333 0.21513 1.17443 0.81410 0.75763 0.53987 0.93575 0.92546 0.73606 0.07991 0.02520 0.23915 1.17442 0.81412 0.75628 0.53908 0.94451 0.91430 0.74306 0.14348 -0.03662 0.23907 1.17437 0.81433 0.74996 0.66548 0.71765 0.94063 0.96925 0.06623 0.18890 0.19328 0.50510 0.20756 0.50919 0.26230 0.51058 0.22261 0.50901 0.19843 0.51047 0.20236 0.51522 0.24748 0.51525 0.24705 0.44829 0.15691 0.47984 0.14647 0.51216 0.24326 0.51188 0.26279 0.51139 0.27129 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 O O O C C C 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 -0.365845 -0.440029 -0.341555 -0.168435 -0.206906 0.132287 0.387195 0.250952 0.269416 0.048773 0.106816 -0.171977 -0.224981 -0.664968 0.186089 -0.396305 -0.379456 -0.374880 -0.227559 -0.231679 -0.480074 0.287341 0.228504 0.266814 0.292562 0.287172 0.237299 0.237699 0.394803 0.373692 0.244579 0.225332 0.217325 0.00000 1.67336524e+00 -6.47207996e-01 1.71022983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2533 -1.6450 0.4347 4.5810 -72.9263 -123.7853 -123.2465 -2.7035 2.9285 -0.7734 33.7264 -17.1326 -16.5938 -2.7035 2.9285 -0.7734 51.7728 -42.8737 7.7939 40.3521 69.0507 -6.1993 1.3559 0.9933 0.7942 -3.1828 -5407.7010 -1856.9585 -186.1271 198.9167 -22.1179 -249.4507 74.6497 -17.0831 109.0319 -1296.0373 -1268.7233 -354.1059 6.7437 0.4442 -11.2675 0 -991.7905516 7.895E-9 1.047E-4 25.0747725,-12.7376996,-12.337073,-2.0099822,2.1772476,-0.5750272 C01 [X(C16H12O5)] 1.6733652 -0.647208 0.171023 @ 0.000326523 -0.000202043 -0.000025258 0.000022260 -0.000024721 0.000015798 -0.000040625 0.000024867 0.000078555 -0.000064559 0.000040305 0.000147542 0.000022367 0.000022449 -0.000051842 0.000022189 -0.000198801 0.000120364 -0.000053449 0.000046314 -0.000020720 -0.000056711 -0.000006359 0.000179378 -0.000056800 0.000067302 -0.000070020 0.000224504 0.000152453 0.000156952 -0.000191474 0.000309318 -0.000101837 -0.000021459 0.000110710 -0.000504508 0.000006002 -0.000084193 0.000141460 -0.000073887 -0.000045035 0.000007347 0.000071730 -0.000069916 -0.000030452 0.000014430 0.000121522 -0.000215857 0.000084439 0.000012822 0.000036388 0.000079465 -0.000050069 -0.000011194 -0.000022125 0.000031923 -0.000013263 -0.000042757 0.000001652 0.000006081 -0.000159000 -0.000098222 -0.000019183 0.000031384 -0.000027707 -0.000029279 0.000033796 -0.000031224 0.000058374 0.000037878 -0.000065024 0.000065241 -0.000014070 0.000016109 0.000004137 -0.000019383 0.000009811 -0.000009806 -0.000011320 0.000018053 0.000005945 -0.000016511 0.000011030 0.000003106 -0.000254089 -0.000129276 0.000049142 -0.000018090 -0.000013545 -0.000003401 0.000036529 0.000044904 -0.000013365 0.000059826 -0.000018568 -0.000009741 0.000042986 0.000023165 0.000053917 272.16819999999984 AuxInfo=1/0/N:21,20,19,18,17,14,16,9,8,7,11,15,6,13,12,10,2,5,4,1,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33OOOO1O1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s6;s10;s4s6s8;s5s7s9;s7;s2s11s14;s3s11;s8;s9;s17;s18s19;s3;s14;s16;s16;s17;s18;s19;s20;s1;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000149782 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:21,20,19,18,17,14,16,9,8,7,11,15,6,13,12,10,2,5,4,1,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33OOOO1O1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s6;s10;s4s6s8;s5s7s9;s7;s2s11s14;s3s11;s8;s9;s17;s18s19;s3;s14;s16;s16;s17;s18;s19;s20;s1;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19852.inp" -scrdir="/scratch/" chk=000149782-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 000149782 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 16 16 16 12 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 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| 0.000533 0.000111 0.071514 0.018249 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.175634e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1579.5763010638 234 552 234 74 74 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 0 272.16819999999984 AuxInfo=1/0/N:21,20,19,18,17,14,16,9,8,7,11,15,6,13,12,10,2,5,4,1,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33OOOO1O1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s6;s10;s4s6s8;s5s7s9;s7;s2s11s14;s3s11;s8;s9;s17;s18s19;s3;s14;s16;s16;s17;s18;s19;s20;s1;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.816561 0.000000 2.556479 4.108937 0.000000 2.697980 6.543415 5.224749 0.000000 6.111468 5.078189 7.399593 5.523288 0.000000 2.434456 4.257262 4.289876 2.436005 3.718811 0.000000 3.718482 3.734278 5.080418 3.710409 2.415330 1.433419 0.000000 4.419396 6.567697 6.679588 2.398002 3.686886 2.559650 2.902937 0.000000 5.244699 6.253721 7.216326 3.698622 2.410926 2.955755 2.556125 1.422489 0.000000 1.375048 3.709477 2.875146 2.967127 4.870990 1.437980 2.455739 3.901851 4.392463 0.000000 2.421196 2.395398 2.442529 4.395475 5.069114 2.497862 2.839345 5.055438 5.243568 1.432250 0.000000 2.916962 5.744381 5.256135 1.271521 4.253796 1.487493 2.531991 1.509636 2.569043 2.561869 3.872043 0.000000 5.000685 4.932033 6.557109 4.249427 1.274135 2.568880 1.501675 2.522524 1.485386 3.857383 4.338983 2.979916 0.000000 4.210939 2.460756 4.850368 4.909424 2.782025 2.478984 1.407289 4.308559 3.816831 2.836147 2.458551 3.832345 2.471931 0.000000 3.699357 1.404572 3.691047 5.170562 4.190248 2.853746 2.434029 5.192517 4.988916 2.448287 1.411321 4.340848 3.778473 1.408255 0.000000 2.900895 2.784669 1.484306 5.398803 6.538902 3.893042 4.352071 6.439183 6.733531 2.573705 1.514921 5.133098 5.850570 3.833677 2.527090 0.000000 5.315284 7.964868 7.724642 2.800547 4.859083 3.847293 4.319090 1.416306 2.449471 5.070293 6.332037 2.513468 3.813971 5.724821 6.579398 7.641625 0.000000 6.638785 7.440322 8.626591 4.860123 2.855451 4.374215 3.857376 2.462491 1.418503 5.810648 6.624971 3.862644 2.508834 4.979690 6.253960 8.125396 2.828051 0.000000 6.685792 8.918313 9.046574 4.209500 5.089324 5.011290 5.188309 2.451863 2.825164 6.329630 7.506954 3.817755 4.310509 6.549759 7.575039 8.883249 1.409185 2.445746 0.000000 7.257193 8.690040 9.448654 5.065245 4.262078 5.225979 5.004824 2.839724 2.448827 6.643377 7.634831 4.348785 3.802607 6.238967 7.437544 9.098096 2.451817 1.407449 1.419064 0.000000 3.807593 5.044990 1.466415 6.481089 8.809300 5.726488 6.510947 8.092934 8.667325 4.296366 3.774173 6.639322 7.998491 6.183746 4.920914 2.460236 9.087654 10.080768 10.434834 10.884760 0.000000 5.306847 2.754851 5.824475 5.840052 2.382764 3.453745 2.150919 4.883972 4.092086 3.932037 3.463823 4.682645 2.613728 1.096451 2.200560 4.726145 6.276977 5.023691 6.913328 6.380820 7.105252 0.000000 3.238817 3.251227 2.117055 5.680470 6.979875 4.332328 4.823363 6.811351 7.141102 3.054685 2.174556 5.493035 6.291669 4.337015 3.088385 1.113479 7.976435 8.525547 9.227727 9.472783 2.678364 5.198697 0.000000 3.922970 2.362816 2.127856 6.361799 6.824955 4.648624 4.849153 7.202818 7.340262 3.451273 2.163759 5.986699 6.306164 4.049561 2.651144 1.104294 8.465554 8.691623 9.651417 9.753700 2.731838 4.765851 1.800940 0.000000 5.109829 8.390537 7.602509 2.425165 5.807437 4.145525 4.916789 2.156903 3.429116 5.154929 6.521765 2.669731 4.677231 6.312362 6.986791 7.698529 1.094420 3.922156 2.192339 3.454983 8.886918 6.990749 7.994811 8.599078 0.000000 7.356982 7.483379 9.158874 5.817577 2.507557 4.983448 4.176681 3.440752 2.162178 6.388695 7.014861 4.728946 2.686523 5.064927 6.430481 8.528006 3.922204 1.094563 3.450385 2.190800 10.614102 4.868848 8.939819 8.985876 5.016031 0.000000 7.461130 9.975493 9.883527 4.856634 6.163101 5.980106 6.254560 3.443075 3.920620 7.240050 8.476134 4.686834 5.405958 7.627673 8.618491 9.809783 2.173947 3.437132 1.095456 2.182280 11.237513 8.008028 10.134099 10.614993 2.531540 4.358929 0.000000 8.352119 9.610783 10.527426 6.134461 4.927073 6.296010 5.982815 3.934949 3.442607 7.720604 8.674764 5.443900 4.681704 7.150228 8.402474 10.151161 3.442852 2.174516 2.183760 1.095234 11.968173 7.181621 10.525501 10.777937 4.362776 2.533187 2.512781 0.000000 1.022313 4.704558 1.627036 3.680901 6.807958 3.263049 4.396383 5.400513 6.156675 1.950427 2.420367 3.910131 5.776555 4.619567 3.817339 2.346891 6.313935 7.562223 7.681647 8.229863 2.801164 5.700834 2.737521 3.336160 6.089938 8.231258 8.455351 9.322982 0.000000 5.635091 0.989078 5.077274 7.110744 4.770912 4.723605 3.915078 6.816869 6.297693 4.428706 3.237233 6.187379 4.876693 2.517885 1.984360 3.771510 8.232293 7.359306 9.062149 8.679140 6.016929 2.390055 4.200379 3.313239 8.768194 7.257620 10.143180 9.530295 5.610870 0.000000 4.032609 5.979562 2.065087 6.566361 9.419722 6.158137 7.080675 8.361137 9.061963 4.769958 4.506953 6.889548 8.530226 6.906446 5.730708 3.377886 9.237371 10.464455 10.607161 11.166150 1.100119 7.868774 3.662634 3.713638 8.930160 11.069997 11.340221 12.252493 3.021315 6.943968 0.000000 4.659148 4.890426 2.119816 7.334685 9.091015 6.314885 6.913508 8.761378 9.203641 4.917209 4.131463 7.362504 8.399978 6.385504 5.049453 2.740417 9.834114 10.601316 11.143326 11.492766 1.106789 7.200925 3.069902 2.546181 9.713596 11.048547 11.990831 12.560029 3.684179 5.808512 1.804543 0.000000 4.082056 5.345732 2.133426 6.721668 9.157582 6.047095 6.851312 8.399665 8.998139 4.616941 4.108357 6.929379 8.340984 6.528713 5.256266 2.735722 9.375179 10.415713 10.733931 11.206721 1.108691 7.449426 2.477219 3.116286 9.146552 10.959153 11.524110 12.293971 3.149736 6.322284 1.808599 1.810401 0.000000 C16H12O5 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 0 272.16819999999984 AuxInfo=1/0/N:21,20,19,18,17,14,16,9,8,7,11,15,6,13,12,10,2,5,4,1,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:33OOOO1O1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1s6;s10;s4s6s8;s5s7s9;s7;s2s11s14;s3s11;s8;s9;s17;s18s19;s3;s14;s16;s16;s17;s18;s19;s20;s1;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6467064 0.1861139 0.1455033 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= 11325 NPrTT= 59130 LenC2= 9733 LenP2D= 31543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.49D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -991.478098597714 -991.473737730387 0.004360867327 -989.621095643964 1.852642086423 -991.618095644808 -1.997000000844 -991.721999100678 -0.103903455869 -991.768320292833 -0.046321192155 -991.789059272172 -0.020738979340 -991.790378053373 -0.001318781200 -991.790526391056 -0.000148337683 -991.790565414618 -0.000039023563 -991.790574365678 -0.000008951060 -991.790583706051 -0.000009340372 -991.790590800298 -0.000007094247 -991.790592735792 -0.000001935494 -991.790554330697 0.000038405095 -991.790554541571 -0.000000210874 -991.790554465826 0.000000075745 -991.790554633617 -0.000000167791 -991.790554660078 -0.000000026461 -991.790554660724 -0.000000000646 -991.790554660880 -0.000000000156 -991.790554660956 -0.000000000076 -991.790554660951 0.000000000005 -991.790554661 23 9.871675437688e+02 -5.477213116494e+03 1.918678717000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500034. 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= 27495 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= 1.18D-14 1.00D-09 XBig12= 8.95D+02 1.76D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 3.76D+02 2.96D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.72D+00 1.04D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.11D-03 2.47D-03. 86 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.28D-07 3.23D-05. 20 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.47D-11 6.22D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 9.28D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 504 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.898 -12.760 223.235 -5.084 -3.252 81.702 567.932 -17.533 607.256 -14.037 -17.425 128.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2679.300S 2017-07-28T06:04:49.000+02:00 -18.81783 -18.80790 -18.77753 -18.75794 -18.74211 -9.99446 -9.99428 -9.98927 -9.98485 -9.97664 -9.96546 -9.93724 -9.93687 -9.92823 -9.92770 -9.92696 -9.92203 -9.92119 -9.92028 -9.91794 -9.91434 -0.99647 -0.98236 -0.95888 -0.95118 -0.93589 -0.80312 -0.79218 -0.74276 -0.71118 -0.69398 -0.68976 -0.67103 -0.62479 -0.61065 -0.59571 -0.57266 -0.55881 -0.53495 -0.51747 -0.49350 -0.48094 -0.46603 -0.45656 -0.44839 -0.43917 -0.43025 -0.42544 -0.40567 -0.40155 -0.39774 -0.39015 -0.38679 -0.38213 -0.36873 -0.36624 -0.35822 -0.35445 -0.34194 -0.34061 -0.33638 -0.32788 -0.31875 -0.31439 -0.30766 -0.28614 -0.27848 -0.24755 -0.24115 -0.23646 -0.22368 -0.21369 -0.20672 -0.18968 -0.12906 -0.08241 -0.05342 -0.03933 -0.00022 0.01379 0.01386 0.02502 0.06690 0.08020 0.09017 0.10031 0.10610 0.11825 0.12559 0.12731 0.12807 0.13524 0.14403 0.15229 0.15616 0.16321 0.17150 0.17929 0.18818 0.19561 0.19852 0.20183 0.20527 0.21801 0.22183 0.22788 0.24202 0.24495 0.25043 0.25814 0.26241 0.27227 0.27351 0.28150 0.28481 0.29177 0.29503 0.29715 0.30636 0.31015 0.31459 0.32698 0.33072 0.34060 0.34486 0.35433 0.35514 0.36268 0.36850 0.37408 0.37982 0.38519 0.38762 0.39085 0.39738 0.40222 0.40690 0.41381 0.42402 0.44300 0.45648 0.46756 0.47543 0.48052 0.48490 0.49399 0.50643 0.50820 0.52129 0.53330 0.55173 0.56193 0.57111 0.57876 0.58583 0.59259 0.61533 0.62506 0.64751 0.66319 0.67258 0.68359 0.69676 0.70848 0.71820 0.74043 0.77200 0.77726 0.79215 0.79524 0.81513 0.83690 0.84017 0.84577 0.85256 0.88561 0.90097 0.91246 0.91763 0.92656 0.94374 0.95073 0.96724 0.97519 0.99465 0.99743 1.00911 1.02938 1.05603 1.07181 1.07651 1.08864 1.10191 1.11634 1.13085 1.14728 1.17249 1.17702 1.18688 1.20762 1.21341 1.24652 1.26115 1.27584 1.32172 1.32994 1.37837 1.47711 1.65262 1.67206 1.71163 1.74261 1.76562 22.23981 22.42858 22.48466 22.49458 22.55893 22.56643 22.57165 22.59861 22.63462 22.65541 22.70287 22.71032 22.72326 22.73961 22.78377 22.79394 41.47835 41.49603 41.53704 41.55491 41.57661 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 O O O C C C 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 -0.365843 -0.440063 -0.341598 -0.168439 -0.206906 0.132191 0.387022 0.250920 0.269313 0.048827 0.106883 -0.171873 -0.224879 -0.665104 0.186311 -0.396139 -0.379433 -0.374886 -0.227574 -0.231655 -0.480137 0.287356 0.228439 0.266792 0.292561 0.287193 0.237304 0.237696 0.394776 0.373684 0.244606 0.225331 0.217328 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 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C 0.028933 -0.066379 -0.341598 -0.168439 -0.206906 0.132191 0.387022 0.250920 0.269313 0.048827 0.106883 -0.171873 -0.224879 -0.377749 0.186311 0.099091 -0.086872 -0.087693 0.009729 0.006041 0.207127 0.00000 -1.64672356e+00 7.27685567e-01 8.38100226e-02 3.21898361e+02 -1.27597374e+01 2.23234917e+02 -5.08377451e+00 -3.25181829e+00 8.17015428e+01 -0.0005 -0.0005 -0.0004 3.3986 6.4185 8.9920 29.9855 47.7671 62.9137 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 29.9569 47.7640 62.9102 85.5478 93.8589 119.5494 142.9870 159.8148 195.8200 198.8424 214.9731 258.7203 270.3944 280.1688 300.2189 333.1619 349.5686 373.8603 395.4636 402.3042 423.3803 436.7791 447.5715 467.4456 498.4853 544.0708 566.2224 591.1061 619.1442 637.0425 676.2111 688.1108 717.2252 727.9659 757.8030 785.8956 810.8116 851.4048 857.1732 868.7062 892.5675 895.6868 943.7431 960.9795 997.4724 997.9187 1015.1317 1030.2671 1039.6139 1043.0595 1059.4697 1096.2135 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