Gaussian 09 GINC-KIMIK2023 CBGUSER 000107936 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:17,16,14,11,13,12,15,5,8,10,7,6,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:28OOON2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s6;s1s4s8;s3s7;s5;s8;s10;s11s13;s1s12;s2;s3;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14493.inp" -scrdir="/scratch/" chk=000107936.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 000107936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 5 5 6 7 8 8 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 9 15 6 16 10 17 7 9 6 7 11 8 10 9 12 13 14 18 15 19 14 20 21 22 23 24 25 26 27 28 1.3646 1.3583 1.368 1.4236 1.3681 1.4236 1.3415 1.3434 1.4035 1.4149 1.4047 1.3996 1.3911 1.3889 1.417 1.3973 1.3914 1.0876 1.3753 1.08 1.3882 1.0868 1.0857 1.0802 1.094 1.0957 1.093 1.0946 1.0936 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 10 7 6 6 7 2 2 5 4 4 5 6 6 9 1 1 4 3 3 7 5 5 14 8 8 15 10 10 14 11 11 13 1 1 12 2 2 2 23 23 24 3 3 3 26 26 27 1 2 3 4 5 5 5 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 17 17 17 15 16 17 9 7 11 11 5 8 8 5 10 10 9 12 12 4 8 8 7 13 13 14 18 18 15 19 19 14 20 20 13 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 107.0025 116.8228 116.8172 115.0822 118.9513 120.7165 120.3322 121.6675 120.2019 118.1306 123.706 118.5438 117.7501 117.2127 136.5197 106.2676 123.2705 109.8124 126.9171 120.1497 117.9637 121.8866 120.5301 121.2767 118.1932 106.1621 128.3333 125.5018 119.992 120.3661 119.6418 119.5089 120.225 120.266 110.7553 115.5644 133.6802 107.945 112.3252 110.0272 108.0701 107.936 110.3885 110.8509 108.2816 110.5352 108.5528 109.9989 108.5509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 16 16 6 6 6 17 17 10 10 10 9 9 7 7 7 7 11 11 6 6 11 11 6 6 7 7 2 2 5 5 4 4 5 5 6 6 12 12 6 6 9 9 3 3 7 7 5 5 18 18 8 8 19 19 10 10 20 20 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 15 15 6 6 16 16 16 10 10 17 17 17 7 7 9 9 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 4 8 12 22 5 8 23 24 25 7 13 26 27 28 5 10 1 8 2 8 2 8 4 10 4 10 14 18 14 18 9 12 9 12 3 13 3 13 1 4 1 4 15 19 15 19 14 20 14 20 13 21 13 21 1 22 1 22 11 21 11 21 -179.9813 0.0217 -0.0389 179.8536 -119.9976 60.0654 145.739 26.6969 -96.7069 89.9955 -90.0084 -59.9686 -178.9419 62.2719 -0.0052 -179.9822 -179.9974 -0.0009 -179.9401 -0.0019 0.0531 179.9913 0.0066 179.9839 -179.9867 -0.0094 -179.9932 0.0209 0.0 -179.9859 179.9358 -0.065 -0.0034 179.9958 -0.022 179.9819 179.9995 0.0035 -179.998 0.0052 0.0026 -179.9943 179.9752 0.5556 -0.0255 -179.4452 -179.9841 -0.0582 0.012 179.938 0.0155 -179.9873 -179.9981 -0.0009 0.0403 -179.8257 179.4811 -0.3848 -0.0214 179.9814 -179.9479 0.0549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40293 LenC2= 7105 LenP2D= 24019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.38D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00177 0.00500 0.01745 0.01863 0.02004 0.02036 0.02082 0.02100 0.02124 0.02142 0.02162 0.02185 0.02223 0.02232 0.02266 0.02290 0.02372 0.02443 0.03046 0.04017 0.09955 0.10130 0.10639 0.10796 0.14547 0.15028 0.15823 0.15894 0.16001 0.16029 0.16058 0.16099 0.16257 0.16385 0.16842 0.22030 0.22587 0.23255 0.23390 0.24000 0.24811 0.24889 0.24987 0.25157 0.25242 0.30662 0.33773 0.34232 0.34333 0.34411 0.34447 0.34572 0.35067 0.35202 0.35333 0.35753 0.35978 0.36538 0.37436 0.38876 0.40976 0.41615 0.42184 0.43567 0.43842 0.44290 0.45744 0.46788 0.47111 0.48843 0.49272 0.51052 0.51606 0.55039 0.55795 0.61723 0.64088 RFO step: Lambda=-5.01135609D-09. 1 2 0.00066791 0.00000072 0.00000033 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.68538 2.67038 2.62793 2.77373 2.63388 2.78869 2.62916 2.48932 2.73621 2.75795 2.69949 2.66341 2.73537 2.73371 2.76050 2.65817 2.64144 2.06378 2.59984 2.05258 2.68211 2.06761 2.06963 2.05359 2.07774 2.08821 2.08822 2.07859 2.08254 2.08433 1.84248 2.09073 2.15605 2.01148 2.07289 2.10862 2.10161 1.99661 2.20822 2.07835 2.13151 2.08981 2.06180 2.01078 2.42431 1.84809 2.11404 1.90783 2.26131 2.20618 1.98746 2.08899 2.08871 2.07584 2.11863 1.86500 2.24847 2.16972 2.11574 2.05241 2.11504 2.10943 2.09522 2.07852 1.96138 2.00592 2.31588 1.82970 1.93677 1.93634 1.91529 1.91542 1.92796 1.94268 1.80892 1.94046 1.94279 1.89685 1.93175 -3.13958 -0.00062 0.00071 -3.14057 -3.13959 0.00041 -3.14039 1.07631 -1.07397 0.30187 -2.87611 -1.23294 2.96030 0.88452 0.00429 3.13411 3.14139 0.00302 -3.13635 0.00671 0.01706 -3.12307 -0.00908 -3.13908 3.12075 -0.00925 3.12767 -0.00937 -0.00192 -3.13895 -3.14030 -0.00228 -0.00037 3.13765 -0.01305 -3.11635 3.11723 0.01394 3.13948 -0.00504 0.00032 3.13900 -3.13812 0.00365 0.00011 -3.14130 -3.11562 0.02735 -0.00773 3.13524 0.00860 -3.13831 -3.13766 -0.00139 -0.00051 3.14069 3.14090 -0.00108 -0.00382 -3.14014 3.13634 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 -0.00001 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 -0.00001 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 0.00001 -0.00001 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 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00004 0.00001 -0.00006 0.00003 -0.00006 -0.00002 0.00005 0.00000 -0.00013 -0.00013 0.00026 0.00023 0.00025 -0.00171 -0.00148 0.00085 0.00084 0.00081 -0.00007 0.00003 0.00003 -0.00002 -0.00004 -0.00004 -0.00011 -0.00011 0.00010 0.00000 0.00017 0.00008 0.00010 0.00005 0.00003 -0.00002 -0.00004 0.00003 -0.00004 0.00003 0.00001 -0.00022 0.00011 -0.00013 0.00003 0.00007 -0.00002 0.00002 -0.00002 -0.00009 0.00005 -0.00002 -0.00013 -0.00015 0.00008 0.00005 -0.00008 -0.00005 -0.00003 0.00000 -0.00006 0.00000 0.00000 0.00007 0.00003 0.00000 0.00005 0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00005 0.00009 -0.00009 -0.00004 0.00032 0.00025 -0.00040 -0.00043 -0.00040 -0.00028 -0.00020 0.00009 0.00012 0.00010 -0.00006 -0.00001 0.00008 0.00004 0.00001 0.00007 -0.00001 0.00005 0.00000 -0.00004 0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00006 -0.00008 -0.00001 0.00004 -0.00003 0.00009 0.00001 -0.00001 0.00003 -0.00006 -0.00002 -0.00006 -0.00010 0.00000 -0.00003 -0.00006 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00005 0.00000 0.00009 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00007 -0.00005 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00000 0.00004 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00015 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00007 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00007 -0.00009 0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00004 -0.00001 -0.00006 0.00006 0.00002 -0.00005 0.00005 0.00000 0.00007 -0.00004 -0.00005 0.00019 0.00012 -0.00014 -0.00020 -0.00015 -0.00199 -0.00169 0.00094 0.00096 0.00091 -0.00013 0.00001 0.00011 0.00003 -0.00003 0.00003 -0.00013 -0.00006 0.00010 -0.00004 0.00019 0.00006 0.00014 0.00006 0.00005 -0.00003 -0.00005 0.00009 -0.00012 0.00002 0.00006 -0.00026 0.00019 -0.00012 0.00002 0.00010 -0.00007 0.00000 -0.00008 -0.00019 0.00005 -0.00005 -0.00019 -0.00022 0.00008 0.00006 -0.00009 -0.00005 -0.00001 0.00004 -0.00001 0.00000 0.00009 0.00010 0.00002 -0.00002 0.00005 0.00000 2.68538 2.67032 2.62788 2.77372 2.63388 2.78871 2.62917 2.48931 2.73623 2.75800 2.69948 2.66341 2.73541 2.73371 2.76054 2.65818 2.64144 2.06379 2.59985 2.05258 2.68210 2.06762 2.06963 2.05359 2.07774 2.08822 2.08823 2.07861 2.08253 2.08432 1.84249 2.09076 2.15620 2.01148 2.07289 2.10861 2.10162 1.99661 2.20824 2.07834 2.13151 2.08984 2.06178 2.01081 2.42429 1.84808 2.11404 1.90783 2.26131 2.20626 1.98739 2.08898 2.08871 2.07583 2.11863 1.86498 2.24851 2.16970 2.11575 2.05239 2.11505 2.10944 2.09522 2.07852 1.96140 2.00599 2.31580 1.82972 1.93677 1.93634 1.91533 1.91540 1.92792 1.94267 1.80886 1.94052 1.94281 1.89679 1.93179 -3.13958 -0.00055 0.00067 -3.14061 -3.13940 0.00052 -3.14053 1.07611 -1.07412 0.29988 -2.87779 -1.23200 2.96126 0.88543 0.00416 3.13412 3.14151 0.00304 -3.13639 0.00674 0.01693 -3.12313 -0.00898 -3.13911 3.12094 -0.00919 3.12781 -0.00931 -0.00187 -3.13898 -3.14035 -0.00219 -0.00049 3.13767 -0.01299 -3.11660 3.11743 0.01382 3.13950 -0.00493 0.00025 3.13900 -3.13821 0.00347 0.00016 -3.14135 -3.11582 0.02713 -0.00765 3.13530 0.00851 -3.13836 -3.13766 -0.00135 -0.00052 3.14069 3.14099 -0.00098 -0.00380 -3.14016 3.13639 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.003545 0.000668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.054793e-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 1 1 2 2 3 3 4 4 5 5 5 6 7 8 8 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 9 15 6 16 10 17 7 9 6 7 11 8 10 9 12 13 14 18 15 19 14 20 21 22 23 24 25 26 27 28 1.421 1.4131 1.3906 1.4678 1.3938 1.4757 1.3913 1.3173 1.4479 1.4594 1.4285 1.4094 1.4475 1.4466 1.4608 1.4066 1.3978 1.0921 1.3758 1.0862 1.4193 1.0941 1.0952 1.0867 1.0995 1.105 1.105 1.0999 1.102 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 10 7 6 6 7 2 2 5 4 4 5 6 6 9 1 1 4 3 3 7 5 5 14 8 8 15 10 10 14 11 11 13 1 1 12 2 2 2 23 23 24 3 3 3 26 26 27 1 2 3 4 5 5 5 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 17 17 17 15 16 17 9 7 11 11 5 8 8 5 10 10 9 12 12 4 8 8 7 13 13 14 18 18 15 19 19 14 20 20 13 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 105.5664 119.7897 123.5328 115.2492 118.7681 120.8149 120.4135 114.3972 126.5218 119.0809 122.1267 119.7372 118.1327 115.2094 138.9027 105.8876 121.1254 109.3108 129.5635 126.4047 113.8731 119.6901 119.674 118.9371 121.3884 106.8565 128.8278 124.3157 121.2228 117.5946 121.1826 120.8617 120.0474 119.0903 112.3787 114.931 132.6903 104.834 110.9689 110.9443 109.7379 109.7453 110.4641 111.3071 103.6436 111.1799 111.3138 108.6812 110.681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 16 16 6 6 6 17 17 10 10 10 9 9 7 7 7 7 11 11 6 6 11 11 6 6 7 7 2 2 5 5 4 4 5 5 6 6 12 12 6 6 9 9 3 3 7 7 5 5 18 18 8 8 19 19 10 10 20 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 15 15 6 6 16 16 16 10 10 17 17 17 7 7 9 9 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 4 8 12 22 5 8 23 24 25 7 13 26 27 28 5 10 1 8 2 8 2 8 4 10 4 10 14 18 14 18 9 12 9 12 3 13 3 13 1 4 1 4 15 19 15 19 14 20 14 20 13 21 13 21 1 22 1 22 11 21 11 -179.8847 -0.0353 0.0407 -179.9412 -179.8852 0.0234 -179.9311 61.6679 -61.5338 17.2957 -164.7887 -70.6421 169.6127 50.679 0.2458 179.5711 179.9886 0.1729 -179.6997 0.3844 0.9772 -178.9386 -0.5202 -179.8558 178.8056 -0.53 179.2022 -0.5369 -0.1098 -179.8489 -179.9259 -0.1307 -0.0213 179.774 -0.7477 -178.5535 178.6044 0.7985 179.8787 -0.2885 0.0186 179.8514 -179.8013 0.2094 0.0061 -179.9832 -178.5121 1.5671 -0.4432 179.636 0.493 -179.8119 -179.7744 -0.0794 -0.0295 179.9482 179.9605 -0.0618 -0.2189 -179.9168 179.6991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:17,16,14,11,13,12,15,5,8,10,7,6,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:28OOON2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s6;s1s4s8;s3s7;s5;s8;s10;s11s13;s1s12;s2;s3;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.651829 0.000000 4.979385 6.053289 0.000000 2.382918 4.208889 2.719204 0.000000 4.053599 2.420154 3.663506 2.430660 0.000000 3.549701 1.367972 4.818261 2.840947 1.403520 0.000000 3.553815 3.694379 2.391320 1.341473 1.414909 2.427839 0.000000 2.252946 2.399268 4.983700 2.444410 2.404382 1.399594 2.748317 0.000000 1.364594 3.641133 4.061078 1.343425 2.696446 2.380248 2.265455 1.388852 0.000000 4.727513 4.821829 1.368077 2.349036 2.402068 3.683245 1.391070 4.139156 3.547039 0.000000 5.458297 2.839527 4.139580 3.694718 1.404699 2.440720 2.445934 3.700853 4.100245 2.772068 0.000000 2.249590 3.122792 6.234428 3.556400 3.800152 2.616223 4.116836 1.416953 2.244816 5.503982 5.036423 0.000000 5.973708 5.048275 2.370017 3.642345 2.788776 4.192292 2.437456 5.004912 4.702906 1.397334 2.401257 6.418902 0.000000 6.279682 4.230791 3.644092 4.166466 2.427965 3.712777 2.826169 4.832089 4.925100 2.412259 1.391424 6.225438 1.388210 0.000000 1.358320 4.396274 6.179356 3.480060 4.537575 3.625338 4.429509 2.232539 2.188872 5.735636 5.895472 1.375340 6.858042 6.927189 0.000000 5.074997 1.423648 6.986070 5.012613 3.479323 2.378167 4.650857 2.985240 4.276664 5.801908 3.879899 3.276862 6.052637 5.228337 4.582347 0.000000 5.370607 6.769824 1.423638 3.343445 4.463020 5.536224 3.224862 5.599753 4.607718 2.378176 4.947666 6.767213 3.200498 4.437180 6.600447 7.849205 0.000000 6.094976 2.535542 5.226704 4.599661 2.177741 2.700527 3.439389 4.090045 4.779644 3.859504 1.087647 5.280411 3.376086 2.132842 6.322007 3.480034 6.004755 0.000000 3.284764 3.141457 7.214385 4.580378 4.446275 3.104562 4.998068 2.252238 3.299117 6.387729 5.527952 1.080029 7.181583 6.816656 2.187067 3.005526 7.759307 5.569118 0.000000 6.883126 6.111735 2.602346 4.508925 3.875547 5.279061 3.417620 6.063137 5.665631 2.160784 3.385815 7.472074 1.086775 2.144881 7.844075 7.100116 3.266226 4.268183 8.256779 0.000000 7.347514 4.878640 4.518516 5.251998 3.412439 4.590984 3.911855 5.803288 5.988065 3.398689 2.153068 7.169390 2.150608 1.085689 7.946372 5.813793 5.242815 2.451897 7.680733 2.472917 0.000000 2.068344 5.375370 7.045300 4.403927 5.616032 4.688661 5.447875 3.304196 3.184222 6.715069 6.975606 2.260596 7.884401 7.998311 1.080159 5.439127 7.393338 7.388671 2.750292 8.847868 9.022790 0.000000 6.155416 2.045315 7.661088 5.920363 4.100887 3.213803 5.386673 4.026587 5.297508 6.404990 4.146698 4.354436 6.437295 5.433707 5.671893 1.093992 8.557598 3.489766 3.995522 7.433617 5.830686 6.511585 0.000000 4.818935 2.100539 6.651255 4.721835 3.445242 2.518769 4.432175 2.956312 4.049589 5.548960 3.951257 3.313984 5.878345 5.193583 4.445953 1.095651 7.651458 3.743409 3.241770 6.899900 5.835947 5.295132 1.772246 0.000000 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13227 0.85932 0.95390 0.87222 1.02607 1.21118 1.23331 0.12153 0.32259 0.43613 1.13216 0.85957 0.93184 0.88620 1.17476 1.14409 1.16605 0.29452 0.30540 0.36846 1.13215 0.85960 0.93118 0.88726 1.28395 1.09208 1.11196 0.39369 0.23666 0.33386 1.15962 0.83037 0.87689 0.75823 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0.20695 0.13139 1.17431 0.81433 0.74885 0.66903 0.95307 0.90967 0.79743 0.18310 0.16411 0.11764 0.51622 0.21945 0.51455 0.22525 0.51599 0.22810 0.52024 0.24445 0.51344 0.21605 0.51684 0.23902 0.51514 0.25714 0.52089 0.25585 0.51708 0.24947 0.51734 0.24882 0.51992 0.27329 -2.5938 2.7018 -0.6847 3.8074 -75.8040 -94.4909 -101.3260 0.6681 -7.9405 7.7064 14.7363 -3.9506 -10.7857 0.6681 -7.9405 7.7064 -32.2168 18.7618 3.7206 -7.2192 -5.7441 -11.5325 -2.6272 -4.7984 -0.0285 1.5072 -2783.7985 -1666.1221 -178.1187 77.4747 -23.8720 29.0318 16.4216 18.5966 -15.1693 -653.3938 -597.8188 -338.1706 41.5137 -33.4645 5.1891 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 0 218.1439999999999 AuxInfo=1/0/N:17,16,14,11,13,12,15,5,8,10,7,6,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:28OOON2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s6;s1s4s8;s3s7;s5;s8;s10;s11s13;s1s12;s2;s3;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.837846 0.000000 5.230931 6.195313 0.000000 2.385343 4.282810 2.966094 0.000000 4.144122 2.386180 3.818362 2.495055 0.000000 3.630349 1.390640 5.033197 2.897618 1.447940 0.000000 3.622495 3.728956 2.536256 1.391292 1.459444 2.502103 0.000000 2.339162 2.500645 5.248478 2.501092 2.463082 1.409416 2.835771 0.000000 1.421042 3.745405 4.278058 1.317290 2.729681 2.411638 2.287897 1.446619 0.000000 4.838690 4.879166 1.393787 2.455362 2.493473 3.813063 1.447495 4.282881 3.623444 0.000000 5.572469 2.754500 4.251230 3.788048 1.428508 2.501260 2.506282 3.775037 4.157070 2.865495 0.000000 2.317322 3.341581 6.528822 3.615387 3.909404 2.687654 4.233369 1.460796 2.320263 5.675993 5.166614 0.000000 6.072459 5.026402 2.346957 3.733310 2.833168 4.281007 2.467972 5.108319 4.755596 1.406642 2.450229 6.562308 0.000000 6.376596 4.152270 3.676322 4.250705 2.443666 3.772786 2.859672 4.906518 4.967741 2.462293 1.397792 6.350570 1.419312 0.000000 1.413107 4.590578 6.466160 3.514398 4.628471 3.683600 4.521665 2.278646 2.256987 5.880384 6.008291 1.375775 6.979010 7.032727 0.000000 5.163055 1.467795 7.495870 5.245968 3.756088 2.473153 4.972445 2.962019 4.397745 6.233144 4.219215 3.131578 6.478242 5.616723 4.505673 0.000000 4.661862 6.783793 1.475714 2.827426 4.534752 5.479666 3.089793 5.316904 4.070930 2.528402 5.298220 6.385531 3.733664 4.969265 6.023056 7.931071 0.000000 6.178829 2.382235 5.342879 4.667705 2.177848 2.713973 3.488626 4.114683 4.806893 3.957559 1.092107 5.366211 3.447667 2.176390 6.393161 3.744529 6.374462 0.000000 3.352315 3.423059 7.522672 4.655410 4.584522 3.204945 5.138554 2.302900 3.383352 6.585386 5.692056 1.086176 7.354734 6.975636 2.181148 2.736979 7.446867 5.693418 0.000000 6.976523 6.095558 2.496413 4.597611 3.927228 5.375004 3.446618 6.171555 5.718043 2.145132 3.444927 7.618096 1.094135 2.195376 7.965260 7.554005 3.945608 4.359631 8.433527 0.000000 7.456364 4.798326 4.520646 5.345568 3.439907 4.662367 3.954682 5.887463 6.042322 3.442793 2.164797 7.307844 2.173800 1.095202 8.063948 6.223268 5.889774 2.515036 7.856700 2.518379 0.000000 2.114813 5.584841 7.340335 4.442176 5.713452 4.752903 5.544808 3.355326 3.258361 6.863093 7.094960 2.258565 8.011117 8.110317 1.086710 5.330347 6.749211 7.466057 2.726713 8.974115 9.146725 0.000000 6.257470 2.046863 8.242063 6.201076 4.429463 3.332584 5.767627 4.023425 5.441245 6.919519 4.573500 4.219001 6.969582 5.935293 5.594665 1.099492 8.800188 3.858985 3.731464 8.007856 6.370390 6.389336 0.000000 4.960301 2.129882 7.723469 5.321510 4.138015 2.804084 5.217026 2.967975 4.365401 6.528458 4.745826 2.860849 6.884193 6.118648 4.183170 1.105035 8.085248 4.369897 2.358717 7.962808 6.776699 4.923177 1.802949 0.000000 4.959273 2.129580 7.727989 5.319119 4.138221 2.802796 5.214353 2.965599 4.363890 6.527931 4.755442 2.859121 6.891643 6.131663 4.182420 1.105039 8.011536 4.383713 2.356582 7.971444 6.794356 4.923183 1.803034 1.815506 0.000000 4.047222 6.689100 2.137108 2.524309 4.576585 5.336639 3.134810 4.979924 3.641992 2.934026 5.513436 5.921393 4.246224 5.369631 5.434156 7.732337 1.099940 6.556589 6.997875 4.591238 6.349857 6.095096 8.659128 7.739461 7.843228 0.000000 5.649529 7.847690 2.039468 3.925172 5.556990 6.562339 4.132567 6.417576 5.153380 3.349999 6.198247 7.463741 4.346975 5.690719 7.035915 9.020695 1.102033 7.286650 8.531023 4.293836 6.510652 7.701794 9.873917 9.179657 9.102282 1.818113 0.000000 4.319813 6.569920 2.137863 2.682502 4.451694 5.267138 3.081394 5.022408 3.793601 2.808000 5.308395 6.022015 4.030597 5.129952 5.639895 7.648736 1.102982 6.340315 7.069518 4.364525 6.081091 6.345244 8.537096 7.889997 7.586317 1.789868 1.813727 0.000000 0.6978730 0.4145633 0.2612873 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 7750 NPrTT= 40293 LenC2= 7082 LenP2D= 23829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.79D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -781.119931078186 -781.196450232301 -0.076519154115 -781.295602923025 -0.099152690724 -781.316584547167 -0.020981624142 -781.336324251925 -0.019739704759 -781.337846358711 -0.001522106785 -781.338013778577 -0.000167419867 -781.338032286931 -0.000018508353 -781.338043327070 -0.000011040139 -781.337973683829 0.000069643240 -781.337974022617 -0.000000338788 -781.337973964048 0.000000058569 -781.337974157407 -0.000000193359 -781.337974164670 -0.000000007263 -781.337974165086 -0.000000000417 -781.337974165163 -0.000000000077 -781.337974165198 -0.000000000035 -781.337974165192 0.000000000007 -781.337974165 18 7.791634072061e+02 -4.178963556807e+03 1.441120943282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02047518e+00 1.06298535e+00 -2.69388700e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019648897 -0.045765591 0.007238382 0.019934038 0.016968399 -0.017602627 0.007641074 -0.013652659 0.028648130 -0.032701595 -0.039658571 0.000744010 -0.007977748 0.023901377 -0.005399104 -0.018375904 -0.016088817 -0.000276399 -0.006411450 0.000752786 -0.001463371 -0.002513126 0.029059188 -0.002340837 0.060073744 -0.004499239 0.006195845 0.039705464 0.013824012 -0.001599199 0.013488925 0.022899967 -0.001334078 -0.029581635 0.000578537 -0.002635116 0.009612277 -0.017748329 0.002959033 -0.013892903 0.020062269 -0.002569750 -0.030446311 0.009248545 -0.003979439 -0.018016646 0.010442745 0.011688564 0.003211677 -0.011026486 -0.012231739 -0.006889723 0.001096653 -0.001304224 -0.004071931 0.002313479 -0.001241157 0.005149890 -0.004706665 0.001296868 0.002903913 0.005669863 -0.000321338 -0.004186919 -0.001766474 -0.000256809 0.000919472 0.006265692 -0.001141786 0.000381036 -0.004171969 0.005405478 -0.009088125 -0.002894439 0.001034583 -0.006111926 -0.002307850 -0.006176421 0.001561905 -0.003587972 0.004177193 0.006033631 0.004791551 -0.007514695 0.060073744 0.015399012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -781.372518343185 -781.372536693733 -0.000018350548 -781.372536654707 0.000000039026 -781.372536814717 -0.000000160010 -781.372536859431 -0.000000044714 -781.372536862612 -0.000000003181 -781.372536862815 -0.000000000203 -781.372536862875 -0.000000000060 -781.372536862840 0.000000000035 -781.372536863 9 7.777517576369e+02 -4.133309855217e+03 1.419291699136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 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 -18.828498 -18.816059 -18.781627 -14.001859 -9.993564 -9.992602 -9.970460 -9.968450 -9.964656 -9.952472 -9.937296 -9.929049 -9.927163 -9.925920 -9.904986 -9.898895 -9.898183 -1.021087 -0.993016 -0.955208 -0.875566 -0.773385 -0.760963 -0.719245 -0.687086 -0.675619 -0.658255 -0.619174 -0.602551 -0.572480 -0.545709 -0.523941 -0.504763 -0.488959 -0.473650 -0.439869 -0.435296 -0.427790 -0.420610 -0.419648 -0.412467 -0.401249 -0.398454 -0.392277 -0.374966 -0.364574 -0.355940 -0.335099 -0.327799 -0.325805 -0.320362 -0.300963 -0.300239 -0.275394 -0.267158 -0.264526 -0.223273 -0.219939 -0.210598 -0.172010 -0.081195 -0.044505 -0.016986 -0.005108 0.020973 0.053036 0.059268 0.060455 0.075345 0.096907 0.104924 0.117547 0.124969 0.127949 0.130065 0.149888 0.151181 0.159700 0.159943 0.171840 0.183775 0.194744 0.196101 0.205276 0.210189 0.211066 0.226049 0.229524 0.233181 0.241509 0.255126 0.263920 0.266891 0.268253 0.282569 0.283719 0.287286 0.298562 0.304123 0.312082 0.324906 0.332889 0.337346 0.343041 0.353033 0.359460 0.361846 0.363586 0.377814 0.379513 0.382642 0.393827 0.401973 0.411898 0.420468 0.426791 0.435382 0.443698 0.448403 0.464007 0.488240 0.493471 0.501532 0.522295 0.540727 0.543466 0.576509 0.606068 0.617431 0.637745 0.644318 0.652393 0.686440 0.695962 0.708178 0.737438 0.750342 0.761821 0.788522 0.806855 0.813435 0.824773 0.837046 0.848418 0.857970 0.886971 0.894061 0.916632 0.947489 0.962852 0.988240 0.996207 1.041507 1.046369 1.050452 1.060284 1.076364 1.087906 1.098860 1.115791 1.123088 1.138017 1.145401 1.171117 1.180957 1.218147 1.256736 1.272050 1.353241 1.359522 1.474289 1.517834 1.747484 1.773390 1.818377 22.253378 22.438545 22.488404 22.496253 22.532236 22.568175 22.571668 22.618656 22.649248 22.688038 22.695858 22.745808 22.783630 31.580982 41.520328 41.543640 41.572031 29.115396 29.116049 29.116634 22.044427 15.953477 15.955398 15.955964 15.958139 15.956191 15.954550 15.952652 15.958303 15.954500 15.952948 15.955541 15.954176 15.954247 2.455347 2.551371 2.539016 1.951462 1.664969 1.730162 1.717500 1.786458 1.717390 1.721934 1.675677 1.693809 1.631629 1.606099 1.683920 1.390038 1.727342 1.624567 1.652912 1.175914 1.625097 1.525438 1.411738 1.304785 1.367846 1.414127 1.255350 1.468129 1.350900 1.253551 1.888522 1.670039 1.495071 1.520327 2.069002 1.523758 1.811665 1.754444 1.846173 1.290554 1.951977 1.803380 1.767897 1.726820 1.746121 1.624073 1.744331 1.993499 2.053231 1.817569 1.611111 1.857560 1.472893 1.542019 1.578498 1.246441 1.735559 1.783826 1.300331 1.724668 1.521928 1.516946 1.558781 1.880948 1.371097 1.198798 1.872177 1.102212 1.425795 1.324011 1.705528 1.676505 1.253978 1.713360 1.336292 1.714130 1.541279 1.564316 1.288492 2.235754 1.871983 2.207281 1.312186 1.806947 1.458457 1.521092 1.744667 1.972267 1.639783 1.530726 1.851277 1.807652 1.554708 2.146094 2.369736 1.517803 2.371443 2.299634 1.536051 1.885317 2.045462 2.033224 1.529639 2.565552 2.460325 1.656749 2.331018 1.577903 1.990567 2.635505 2.125591 3.077069 2.640778 2.286196 3.231530 2.326957 2.339489 2.917506 2.376656 2.554860 2.163465 2.370885 2.740207 2.708447 2.683275 2.508793 2.627941 2.634461 2.947622 2.649131 2.712489 2.863736 2.820431 2.812082 2.866684 2.725137 2.507806 2.746040 2.823054 2.699506 2.549053 2.858405 2.837103 2.818520 2.835294 2.855459 2.963880 2.824522 2.909661 2.759714 2.941593 2.878029 2.962823 2.977914 4.192547 5.367593 5.394895 5.472376 57.411757 57.398580 57.401132 57.398516 57.394223 57.406315 57.404101 57.409894 57.402450 57.397455 57.394432 57.390806 57.379941 80.068076 105.842780 105.842016 105.841056 7.777517576369D+02 PT4432.700S 2017-07-31T23:48:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.168519 -0.263054 -0.262392 0.081956 0.304279 0.210665 -0.219308 0.088968 -0.067276 0.309299 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13242 0.85920 0.95936 0.90146 1.00300 1.16699 1.24150 0.16431 0.33357 0.45532 1.13231 0.85938 0.94415 0.89656 1.02984 1.11032 1.29566 0.20981 0.31648 0.46802 1.13229 0.85943 0.94123 0.89622 1.17872 0.98175 1.27688 0.39191 0.16390 0.45709 1.15962 0.83036 0.87412 0.76209 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0.22136 0.18451 1.17439 0.81425 0.75318 0.67572 0.96562 0.70938 0.94678 0.17405 0.08578 0.19815 0.51322 0.21907 0.51318 0.22905 0.51128 0.23573 0.51608 0.25606 0.51058 0.22439 0.51229 0.24277 0.51258 0.25625 0.51262 0.25656 0.51093 0.23861 0.51456 0.26872 0.51215 0.26077 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.217117 -0.262526 -0.279403 0.028747 0.290162 0.221708 -0.171857 0.079473 -0.095877 0.283782 -0.413845 -0.331202 -0.380101 -0.216738 -0.186523 -0.523969 -0.497285 0.267704 0.257771 0.252992 0.227856 0.265030 0.244943 0.231178 0.230821 0.250463 0.216726 0.227084 0.00000 -1.75066184e+00 6.98368114e-01 -7.76346498e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4497 1.7751 -0.1973 4.7948 -80.0685 -91.6787 -101.3319 -3.8984 -2.3549 2.2017 10.9578 -0.6523 -10.3055 -3.8984 -2.3549 2.2017 -112.9939 -11.2595 4.7359 -14.9624 5.6136 0.3797 -13.3588 -13.7393 2.5139 3.7924 -2984.3439 -1813.2219 -147.7264 56.8613 36.1345 -9.9094 -79.2275 53.6046 -101.5161 -652.5857 -595.9313 -359.0289 0.2160 5.7938 -10.1253 0 -781.3725369 9.605E-9 8.656E-6 8.1468783,-0.4849788,-7.6618995,-2.8983956,-1.7507814,1.6369304 C01 [X(C13H11N1O3)] -1.7506618 0.6983681 -0.0776346 @ -0.000021181 0.000011327 0.000007430 -0.000001647 -0.000015996 -0.000003199 0.000008457 0.000005679 0.000003331 0.000001750 -0.000006204 -0.000006770 -0.000002625 0.000012946 0.000001728 -0.000016162 0.000017072 -0.000007761 -0.000013250 -0.000010921 0.000005157 0.000018216 0.000001381 0.000010264 0.000000136 -0.000004268 -0.000004133 0.000019750 0.000013262 0.000007633 0.000009838 -0.000002854 0.000001584 -0.000016170 0.000005175 -0.000007906 -0.000002848 -0.000002960 -0.000003923 -0.000006677 0.000003167 -0.000003854 0.000035431 -0.000019061 0.000001647 0.000012217 0.000008110 0.000004544 0.000000455 -0.000016439 -0.000000137 -0.000003395 0.000000875 -0.000002814 -0.000001536 -0.000002724 0.000004432 0.000001353 -0.000001909 -0.000000311 -0.000000208 0.000001682 -0.000001818 -0.000007381 0.000004933 0.000001233 -0.000000438 0.000000265 -0.000005074 -0.000002263 -0.000004329 -0.000002003 -0.000003483 -0.000002672 -0.000002483 -0.000004159 0.000002556 0.000002933 0.000000057 0.000004012 0.000000519 -0.000004236 -0.000002106 -0.000000249 218.1439999999999 AuxInfo=1/0/N:17,16,14,11,13,12,15,5,8,10,7,6,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:28OOON2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s6;s1s4s8;s3s7;s5;s8;s10;s11s13;s1s12;s2;s3;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000107936 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:17,16,14,11,13,12,15,5,8,10,7,6,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:28OOON2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s6;s1s4s8;s3s7;s5;s8;s10;s11s13;s1s12;s2;s3;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15537.inp" -scrdir="/scratch/" chk=000107936-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 000107936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000029 0.031942 0.007895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.852863e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.8938279284 192 452 192 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:17,16,14,11,13,12,15,5,8,10,7,6,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:28OOON2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s6;s1s4s8;s3s7;s5;s8;s10;s11s13;s1s12;s2;s3;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.837846 0.000000 5.230932 6.195314 0.000000 2.385343 4.282809 2.966094 0.000000 4.144122 2.386180 3.818362 2.495054 0.000000 3.630350 1.390640 5.033197 2.897618 1.447940 0.000000 3.622495 3.728956 2.536257 1.391291 1.459444 2.502103 0.000000 2.339162 2.500645 5.248478 2.501092 2.463082 1.409416 2.835771 0.000000 1.421042 3.745405 4.278057 1.317290 2.729681 2.411639 2.287897 1.446619 0.000000 4.838690 4.879167 1.393787 2.455362 2.493473 3.813063 1.447495 4.282881 3.623444 0.000000 5.572469 2.754500 4.251230 3.788047 1.428508 2.501259 2.506282 3.775037 4.157070 2.865495 0.000000 2.317323 3.341580 6.528823 3.615387 3.909405 2.687655 4.233370 1.460797 2.320264 5.675993 5.166614 0.000000 6.072460 5.026402 2.346958 3.733309 2.833167 4.281007 2.467971 5.108319 4.755596 1.406642 2.450229 6.562309 0.000000 6.376596 4.152271 3.676322 4.250705 2.443667 3.772786 2.859672 4.906518 4.967741 2.462293 1.397793 6.350571 1.419311 0.000000 1.413107 4.590578 6.466161 3.514399 4.628471 3.683600 4.521665 2.278646 2.256987 5.880384 6.008291 1.375775 6.979010 7.032728 0.000000 5.163056 1.467794 7.495870 5.245968 3.756089 2.473154 4.972445 2.962019 4.397746 6.233144 4.219214 3.131578 6.478242 5.616723 4.505673 0.000000 4.661862 6.783793 1.475714 2.827426 4.534752 5.479666 3.089793 5.316904 4.070929 2.528402 5.298220 6.385531 3.733665 4.969266 6.023056 7.931071 0.000000 6.178830 2.382235 5.342879 4.667704 2.177848 2.713972 3.488625 4.114682 4.806893 3.957559 1.092107 5.366211 3.447667 2.176391 6.393161 3.744529 6.374462 0.000000 3.352315 3.423058 7.522673 4.655410 4.584522 3.204946 5.138555 2.302900 3.383353 6.585387 5.692055 1.086176 7.354735 6.975637 2.181148 2.736980 7.446867 5.693418 0.000000 6.976523 6.095558 2.496413 4.597610 3.927228 5.375004 3.446618 6.171554 5.718043 2.145132 3.444927 7.618096 1.094135 2.195376 7.965260 7.554005 3.945609 4.359631 8.433527 0.000000 7.456364 4.798326 4.520646 5.345567 3.439907 4.662366 3.954682 5.887462 6.042322 3.442793 2.164798 7.307845 2.173799 1.095202 8.063948 6.223268 5.889774 2.515036 7.856700 2.518379 0.000000 2.114813 5.584840 7.340336 4.442177 5.713452 4.752903 5.544809 3.355326 3.258361 6.863094 7.094960 2.258565 8.011117 8.110318 1.086711 5.330347 6.749211 7.466057 2.726713 8.974115 9.146725 0.000000 6.257471 2.046862 8.242063 6.201075 4.429463 3.332584 5.767627 4.023425 5.441245 6.919520 4.573499 4.219001 6.969582 5.935293 5.594665 1.099492 8.800188 3.858984 3.731464 8.007856 6.370390 6.389336 0.000000 4.960302 2.129882 7.723470 5.321510 4.138016 2.804084 5.217027 2.967975 4.365401 6.528458 4.745826 2.860849 6.884192 6.118648 4.183170 1.105036 8.085248 4.369896 2.358717 7.962808 6.776699 4.923178 1.802949 0.000000 4.959273 2.129579 7.727989 5.319118 4.138221 2.802795 5.214353 2.965599 4.363891 6.527931 4.755442 2.859121 6.891643 6.131664 4.182419 1.105039 8.011536 4.383712 2.356582 7.971444 6.794356 4.923182 1.803034 1.815506 0.000000 4.047223 6.689100 2.137108 2.524310 4.576585 5.336639 3.134810 4.979924 3.641992 2.934026 5.513436 5.921393 4.246224 5.369632 5.434157 7.732337 1.099940 6.556589 6.997875 4.591238 6.349857 6.095097 8.659128 7.739462 7.843228 0.000000 5.649529 7.847690 2.039467 3.925172 5.556990 6.562338 4.132567 6.417575 5.153380 3.349999 6.198247 7.463741 4.346975 5.690719 7.035916 9.020695 1.102033 7.286650 8.531023 4.293836 6.510652 7.701794 9.873917 9.179657 9.102282 1.818113 0.000000 4.319814 6.569920 2.137863 2.682503 4.451695 5.267139 3.081394 5.022408 3.793601 2.808001 5.308396 6.022016 4.030598 5.129952 5.639895 7.648737 1.102981 6.340316 7.069519 4.364525 6.081091 6.345244 8.537096 7.889998 7.586318 1.789869 1.813726 0.000000 C13H11NO3 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 0 218.1439999999999 AuxInfo=1/0/N:17,16,14,11,13,12,15,5,8,10,7,6,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:28OOON2C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s2s5;s4s5;s6;s1s4s8;s3s7;s5;s8;s10;s11s13;s1s12;s2;s3;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6978730 0.4145633 0.2612873 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= 7750 NPrTT= 40293 LenC2= 7082 LenP2D= 23829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.79D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -781.170316575398 -781.239365171805 -0.069048596408 -781.327392659996 -0.088027488191 -781.348523631541 -0.021130971545 -781.369566849481 -0.021043217940 -781.371895001832 -0.002328152351 -781.372373652841 -0.000478651009 -781.372408273848 -0.000034621007 -781.372420700462 -0.000012426615 -781.372528503118 -0.000107802656 -781.372528691455 -0.000000188337 -781.372528776074 -0.000000084619 -781.372528927067 -0.000000150993 -781.372528951453 -0.000000024386 -781.372528952577 -0.000000001125 -781.372528952830 -0.000000000253 -781.372528952825 0.000000000005 -781.372528952825 0.000000000000 -781.372528953 18 7.777518433709e+02 -4.133310125185e+03 1.419291924933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255503. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 7.62D+02 2.00D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 2.38D+02 1.96D+00. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 1.96D+00 1.41D-01. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 1.25D-03 3.34D-03. 67 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 2.88D-07 4.37D-05. 15 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 2.05D-11 4.93D-07. 2 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 3.04D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.34D-15 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.681 -17.013 203.200 0.625 0.428 70.198 449.748 -30.228 493.106 4.463 4.712 108.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1674.600S 2017-07-31T23:55:39.000+02:00 -18.82849 -18.81605 -18.78163 -14.00184 -9.99356 -9.99260 -9.97046 -9.96845 -9.96466 -9.95248 -9.93729 -9.92905 -9.92716 -9.92593 -9.90498 -9.89889 -9.89818 -1.02108 -0.99301 -0.95521 -0.87556 -0.77338 -0.76096 -0.71924 -0.68708 -0.67562 -0.65825 -0.61917 -0.60255 -0.57248 -0.54571 -0.52394 -0.50476 -0.48896 -0.47365 -0.43987 -0.43529 -0.42779 -0.42061 -0.41964 -0.41246 -0.40125 -0.39845 -0.39228 -0.37496 -0.36457 -0.35594 -0.33510 -0.32780 -0.32580 -0.32036 -0.30096 -0.30023 -0.27539 -0.26716 -0.26453 -0.22327 -0.21992 -0.21060 -0.17201 -0.08120 -0.04450 -0.01698 -0.00511 0.02098 0.05303 0.05927 0.06046 0.07536 0.09691 0.10493 0.11755 0.12496 0.12795 0.13007 0.14989 0.15118 0.15971 0.15994 0.17184 0.18378 0.19474 0.19610 0.20528 0.21019 0.21108 0.22607 0.22955 0.23320 0.24147 0.25513 0.26391 0.26691 0.26825 0.28260 0.28371 0.28729 0.29858 0.30413 0.31207 0.32490 0.33291 0.33736 0.34306 0.35303 0.35946 0.36187 0.36360 0.37780 0.37952 0.38267 0.39384 0.40196 0.41191 0.42047 0.42680 0.43537 0.44371 0.44840 0.46395 0.48823 0.49348 0.50153 0.52231 0.54070 0.54343 0.57651 0.60606 0.61743 0.63774 0.64431 0.65239 0.68642 0.69594 0.70817 0.73746 0.75034 0.76180 0.78850 0.80685 0.81344 0.82478 0.83703 0.84841 0.85798 0.88696 0.89408 0.91662 0.94748 0.96285 0.98823 0.99620 1.04149 1.04637 1.05045 1.06029 1.07636 1.08790 1.09886 1.11580 1.12310 1.13805 1.14537 1.17103 1.18096 1.21822 1.25672 1.27205 1.35324 1.35952 1.47427 1.51785 1.74746 1.77335 1.81834 22.25338 22.43854 22.48841 22.49625 22.53224 22.56818 22.57167 22.61866 22.64925 22.68803 22.69586 22.74581 22.78363 31.58100 41.52033 41.54364 41.57203 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.217192 -0.262528 -0.279364 0.028616 0.290257 0.221833 -0.172467 0.079451 -0.095312 0.283836 -0.413859 -0.331186 -0.380120 -0.216677 -0.186552 -0.523956 -0.497287 0.267702 0.257729 0.253006 0.227838 0.265053 0.244928 0.231177 0.230813 0.250439 0.216726 0.227099 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 O O O N C C C C C C C C C C C C C -0.217192 -0.262528 -0.279364 0.028616 0.290257 0.221833 -0.172467 0.079451 -0.095312 0.283836 -0.146157 -0.073458 -0.127115 0.011161 0.078501 0.182962 0.196976 0.00000 1.81482383e+00 4.69521991e-01 2.11288229e-01 2.30680888e+02 -1.70130944e+01 2.03200151e+02 6.24556246e-01 4.27692855e-01 7.01980034e+01 -8.5669 -6.8521 0.0008 0.0009 0.0011 7.3829 28.6223 63.2474 100.7336 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6104 63.2369 100.7318 106.5202 167.2154 178.5386 192.5258 216.6525 223.9589 274.3182 275.6440 297.1970 346.1584 356.8716 370.7028 409.4303 467.1140 520.1467 531.9583 549.9019 559.1957 585.3471 621.6904 645.4187 713.9806 728.0055 739.7850 767.6471 786.0596 819.0017 845.3205 852.7107 853.9919 898.6375 928.5790 946.3245 975.0747 1008.5817 1041.0090 1048.4082 1075.9977 1109.0471 1112.8477 1140.1915 1148.0752 1161.1430 1172.2637 1207.2608 1232.1922 1254.8188 1295.0263 1322.8379 1328.8316 1392.5613 1394.3880 1435.2455 1443.0631 1451.3158 1457.3545 1465.8349 1473.3476 1476.0946 1515.6461 1532.5174 1577.9381 1602.2193 1609.2474 2980.3870 3001.1102 3079.9504 3110.1288 3128.1973 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