Gaussian 09 GINC-KIMIK2075 CBGUSER 000076151 EM64L-G09RevD.01 9-Jun-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 206.1332999999999 0 1 AuxInfo=1/0/N:12,16,14,11,10,9,8,13,5,6,7,15,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:29OOO1NC3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4s5;s5;s6;s7;s8;s1s10;s11s13;s2s3s9;s1;s4;s9;s9;s10;s11;s12;s12;s12;s14;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4234.inp" -scrdir="/scratch/" chk=000076151.chk nprocshared=4 mem=3GB #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 000076151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 12 13 14 16 16 16 13 16 15 29 15 7 8 17 6 8 9 7 10 11 12 15 18 19 13 20 14 21 22 23 24 14 25 26 27 28 1.3628 1.426 1.3593 0.9809 1.2233 1.3767 1.3691 1.0108 1.4229 1.3759 1.478 1.3965 1.4091 1.3995 1.4757 1.5214 1.096 1.0966 1.3996 1.0831 1.3978 1.0848 1.0948 1.0949 1.0951 1.3935 1.0876 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 7 7 8 6 6 8 5 5 7 4 4 6 4 4 5 5 5 5 15 15 18 6 6 13 7 7 14 8 8 8 22 22 23 1 1 10 11 11 13 2 2 3 1 1 1 26 26 27 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 29 8 17 17 8 9 9 7 10 10 6 11 11 5 12 12 15 18 19 18 19 19 13 20 20 14 21 21 22 23 24 23 24 24 10 14 14 13 25 25 3 9 9 26 27 28 27 28 28 117.0141 111.8518 110.1736 124.6362 125.1902 107.7188 126.2265 126.0547 107.0666 134.1661 118.7673 107.1163 130.223 122.6607 107.9247 121.016 131.0593 113.9623 110.16 109.8796 107.6285 107.5765 107.3885 119.2014 116.9645 123.8341 117.5512 121.4605 120.9883 110.3644 110.6586 111.8978 108.2162 107.9458 107.6226 119.5174 119.7033 120.7792 121.0401 119.0497 119.9102 122.9786 112.3384 124.683 107.1325 111.6109 111.6116 106.884 106.8734 112.3533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 29 29 8 8 17 17 7 7 17 17 8 8 9 9 6 6 9 9 6 6 6 8 8 8 5 5 10 10 5 5 7 7 4 4 6 6 4 4 4 5 5 5 5 5 18 18 19 19 6 6 20 20 7 7 21 21 1 1 10 10 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 16 16 16 15 15 7 7 7 7 8 8 8 8 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 10 14 26 27 28 3 9 6 11 6 11 5 12 5 12 7 10 7 10 4 12 4 12 15 18 19 15 18 19 4 11 4 11 13 20 13 20 14 21 14 21 22 23 24 22 23 24 2 3 2 3 2 3 1 14 1 14 13 25 13 25 11 25 11 25 -0.055 179.9958 -179.9879 63.3315 -63.3197 0.0191 179.9605 0.0179 -179.9897 -179.9681 0.0243 -0.0073 179.9635 179.9787 -0.0506 0.017 -179.9925 179.9584 -0.0511 -0.0062 -179.9729 -179.9477 0.0856 89.9967 -31.0816 -149.1991 -90.0724 148.8494 30.7319 -0.0211 179.9858 179.9866 -0.0065 -179.9883 -0.0924 0.0014 179.8973 -179.9869 0.0098 0.0044 -179.9988 109.3044 -130.9392 -10.9219 -70.7325 49.0238 169.0412 177.0145 -3.0453 -60.5085 119.4318 54.933 -125.1267 -179.9431 0.0056 0.1686 -179.8827 0.0027 179.983 -179.9941 -0.0138 179.9408 -0.0393 -0.0077 -179.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6872 LenP2D= 23082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.66D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00243 0.00694 0.01330 0.01450 0.01750 0.01883 0.02008 0.02025 0.02045 0.02084 0.02107 0.02130 0.02141 0.02152 0.02157 0.02185 0.02404 0.03356 0.04893 0.05914 0.06454 0.07345 0.07357 0.09926 0.10200 0.10675 0.13043 0.14578 0.15521 0.15765 0.15962 0.16002 0.16008 0.16027 0.16032 0.16118 0.16339 0.16402 0.18611 0.21898 0.22435 0.22490 0.23778 0.23972 0.24510 0.24779 0.25122 0.26238 0.26610 0.30106 0.31547 0.33650 0.34069 0.34094 0.34210 0.34233 0.34274 0.34288 0.34368 0.35105 0.35286 0.35415 0.35615 0.36068 0.38471 0.39609 0.40370 0.42020 0.44046 0.45065 0.45389 0.45843 0.46044 0.46799 0.47455 0.50035 0.51523 0.51837 0.56873 0.89372 RFO step: Lambda=-7.49578042D-08. 1 2 0.00088661 0.00000043 0.00000035 0.00000013 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 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.66732 2.76138 2.65458 1.88266 2.36470 2.65143 2.65037 1.92330 2.74010 2.65072 2.86105 2.71378 2.68784 2.66864 2.84208 2.87823 2.08348 2.08628 2.66454 2.06664 2.65494 2.07029 2.09069 2.08836 2.08715 2.70059 2.06721 2.07922 2.09460 2.09426 2.04243 1.90551 1.91769 2.19110 2.17440 1.87798 2.21082 2.19409 1.86901 2.32438 2.08978 1.86880 2.28615 2.12823 1.89115 2.12579 2.26611 1.92680 1.92993 1.93080 1.90711 1.87192 1.89604 2.05944 2.09609 2.12741 2.05687 2.12667 2.09965 1.94424 1.93653 1.94774 1.86949 1.87565 1.88688 2.17013 1.98949 2.12356 2.10843 2.11621 2.05854 2.12821 1.94617 2.20833 1.83834 1.94445 1.94466 1.91407 1.91478 1.90649 -0.00032 3.13607 -3.13850 1.07058 -1.06343 -0.04336 3.06735 -0.00328 3.14112 3.13846 -0.00033 -0.00686 3.11903 3.13459 -0.02271 -0.01599 3.12191 -3.13273 0.00518 0.01410 -3.11011 3.13114 0.00693 1.57469 -0.53790 -2.63924 -1.53772 2.63287 0.53154 0.01177 -3.13232 -3.12673 0.01237 3.13463 -0.03021 -0.01102 3.10733 3.13390 -0.00643 -0.00453 3.13833 2.14972 -2.05230 0.05322 -1.01128 1.06988 -3.10778 -1.68646 1.42251 0.43966 -2.73455 2.49186 -0.68235 3.13856 0.00256 0.02066 -3.11535 -0.00419 -3.13962 3.13616 0.00073 -3.13130 0.00433 0.00524 3.14087 0.00003 0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00005 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00008 -0.00006 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00004 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 0.00017 -0.00004 -0.00009 0.00004 -0.00004 0.00000 0.00000 0.00010 -0.00001 0.00000 0.00006 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00004 0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00002 -0.00003 -0.00004 0.00000 -0.00006 0.00006 -0.00003 0.00011 -0.00008 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00012 -0.00014 -0.00008 0.00022 0.00006 0.00006 -0.00014 -0.00013 0.00000 -0.00014 0.00014 -0.00002 -0.00001 0.00002 0.00006 0.00005 0.00005 0.00001 -0.00003 -0.00015 0.00000 0.00001 -0.00001 0.00003 -0.00007 0.00004 0.00006 -0.00024 0.00019 -0.00002 -0.00001 -0.00006 -0.00002 -0.00001 0.00012 -0.00025 -0.00020 0.00021 0.00026 0.00015 0.00033 0.00057 0.00016 -0.00010 -0.00015 -0.00041 -0.00011 -0.00058 0.00019 -0.00028 0.00008 0.00009 0.00042 0.00043 0.00002 0.00054 -0.00031 0.00020 -0.00002 -0.00019 -0.00021 0.00037 0.00021 0.00019 -0.00015 0.00009 -0.00016 0.00008 0.00000 -0.00002 0.00001 0.00000 0.00021 0.00014 -0.00009 -0.00016 0.00102 0.00110 0.00098 0.00044 0.00052 0.00040 0.00013 0.00039 0.00040 0.00065 0.00020 0.00045 -0.00003 -0.00008 -0.00001 -0.00006 0.00002 0.00000 0.00009 0.00007 0.00002 0.00004 0.00007 0.00009 0.00003 0.00005 -0.00003 0.00000 0.00003 -0.00001 -0.00007 0.00000 0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00022 -0.00019 -0.00002 0.00005 -0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00001 -0.00002 -0.00017 0.00006 0.00021 -0.00004 0.00006 -0.00013 0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00014 -0.00002 -0.00013 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00007 0.00006 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00015 0.00006 -0.00005 -0.00006 -0.00002 -0.00023 -0.00004 -0.00050 -0.00031 -0.00002 0.00017 0.00045 0.00034 -0.00003 -0.00013 -0.00009 0.00023 -0.00010 0.00022 -0.00021 -0.00009 -0.00020 -0.00008 0.00056 0.00068 0.00067 0.00054 0.00066 0.00065 0.00035 0.00019 0.00009 -0.00008 -0.00016 -0.00010 0.00019 0.00025 -0.00033 -0.00010 -0.00012 0.00011 0.00086 0.00079 0.00088 0.00073 0.00065 0.00074 0.00078 0.00098 0.00072 0.00092 0.00058 0.00077 -0.00021 -0.00011 -0.00027 -0.00017 0.00021 0.00017 -0.00003 -0.00006 0.00000 0.00003 -0.00009 -0.00006 0.00005 0.00012 0.00015 -0.00004 -0.00006 0.00003 -0.00011 0.00001 0.00001 0.00014 -0.00005 0.00000 0.00008 0.00001 0.00000 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00005 0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00003 -0.00003 -0.00005 -0.00001 -0.00009 0.00009 -0.00006 0.00033 -0.00028 0.00001 0.00003 -0.00004 0.00002 -0.00005 0.00003 0.00004 0.00011 -0.00016 -0.00025 0.00028 0.00027 0.00002 -0.00007 -0.00026 0.00001 -0.00012 0.00011 -0.00002 0.00001 0.00002 0.00005 0.00019 0.00003 -0.00012 -0.00003 -0.00015 0.00001 0.00000 0.00000 0.00003 -0.00007 0.00004 -0.00001 -0.00018 0.00020 0.00000 -0.00006 -0.00006 -0.00002 0.00000 0.00012 -0.00009 -0.00014 0.00015 0.00020 0.00013 0.00011 0.00053 -0.00033 -0.00041 -0.00016 -0.00024 0.00033 -0.00025 0.00017 -0.00041 -0.00001 0.00032 0.00032 0.00065 -0.00019 0.00044 -0.00051 0.00013 0.00054 0.00049 0.00046 0.00092 0.00087 0.00084 0.00021 0.00028 -0.00007 0.00000 -0.00016 -0.00012 0.00020 0.00024 -0.00012 0.00004 -0.00021 -0.00005 0.00188 0.00189 0.00186 0.00117 0.00118 0.00114 0.00092 0.00136 0.00112 0.00157 0.00078 0.00122 -0.00024 -0.00019 -0.00028 -0.00023 0.00023 0.00017 0.00006 0.00001 0.00002 0.00007 -0.00003 0.00002 2.66737 2.76149 2.65472 1.88262 2.36464 2.65146 2.65026 1.92331 2.74011 2.65086 2.86100 2.71378 2.68792 2.66864 2.84208 2.87825 2.08351 2.08629 2.66452 2.06664 2.65493 2.07029 2.09066 2.08841 2.08716 2.70057 2.06722 2.07925 2.09456 2.09423 2.04240 1.90546 1.91768 2.19101 2.17449 1.87792 2.21115 2.19382 1.86902 2.32442 2.08974 1.86882 2.28610 2.12826 1.89119 2.12590 2.26596 1.92656 1.93020 1.93107 1.90713 1.87184 1.89577 2.05945 2.09597 2.12752 2.05684 2.12667 2.09967 1.94429 1.93672 1.94777 1.86937 1.87562 1.88673 2.17014 1.98949 2.12355 2.10845 2.11614 2.05858 2.12820 1.94600 2.20853 1.83834 1.94439 1.94460 1.91406 1.91479 1.90662 -0.00041 3.13593 -3.13834 1.07078 -1.06330 -0.04325 3.06788 -0.00361 3.14071 3.13829 -0.00057 -0.00653 3.11878 3.13475 -0.02312 -0.01600 3.12224 -3.13241 0.00583 0.01390 -3.10967 3.13063 0.00706 1.57523 -0.53741 -2.63877 -1.53680 2.63374 0.53238 0.01198 -3.13205 -3.12680 0.01236 3.13447 -0.03033 -0.01082 3.10757 3.13377 -0.00639 -0.00474 3.13828 2.15160 -2.05041 0.05507 -1.01011 1.07106 -3.10664 -1.68554 1.42387 0.44078 -2.73299 2.49264 -0.68113 3.13832 0.00237 0.02038 -3.11558 -0.00396 -3.13944 3.13622 0.00074 -3.13128 0.00440 0.00522 3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000016 0.003330 0.000887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.310786e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 12 13 14 16 16 16 13 16 15 29 15 7 8 17 6 8 9 7 10 11 12 15 18 19 13 20 14 21 22 23 24 14 25 26 27 28 1.4115 1.4613 1.4047 0.9963 1.2513 1.4031 1.4025 1.0178 1.45 1.4027 1.514 1.4361 1.4223 1.4122 1.504 1.5231 1.1025 1.104 1.41 1.0936 1.4049 1.0955 1.1063 1.1051 1.1045 1.4291 1.0939 1.1003 1.1084 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 15 7 7 8 6 6 8 5 5 7 4 4 6 4 4 5 5 5 5 15 15 18 6 6 13 7 7 14 8 8 8 22 22 23 1 1 10 11 11 13 2 2 3 1 1 1 26 26 27 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 29 8 17 17 8 9 9 7 10 10 6 11 11 5 12 12 15 18 19 18 19 19 13 20 20 14 21 21 22 23 24 23 24 24 10 14 14 13 25 25 3 9 9 26 27 28 27 28 28 117.0226 109.1777 109.8755 125.5408 124.5837 107.6002 126.6709 125.7122 107.0866 133.1774 119.7357 107.0746 130.9867 121.9386 108.3552 121.7987 129.8388 110.3977 110.5766 110.6268 109.2692 107.253 108.635 117.9972 120.097 121.8919 117.8499 121.8489 120.3012 111.3966 110.9551 111.5974 107.1138 107.4668 108.1102 124.3392 113.9893 121.6708 120.8039 121.2499 117.9454 121.9376 111.5075 126.528 105.329 111.4086 111.4206 109.6683 109.7091 109.2339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 13 29 29 8 8 17 17 7 7 17 17 8 8 9 9 6 6 9 9 6 6 6 8 8 8 5 5 10 10 5 5 7 7 4 4 6 6 4 4 4 5 5 5 5 5 18 18 19 19 6 6 20 20 7 7 21 21 1 1 10 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 16 16 16 15 15 7 7 7 7 8 8 8 8 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 10 14 26 27 28 3 9 6 11 6 11 5 12 5 12 7 10 7 10 4 12 4 12 15 18 19 15 18 19 4 11 4 11 13 20 13 20 14 21 14 21 22 23 24 22 23 24 2 3 2 3 2 3 1 14 1 14 13 25 13 25 11 25 11 -0.0183 179.6835 -179.8226 61.3399 -60.93 -2.4842 175.7459 -0.188 179.9731 179.8203 -0.0187 -0.3933 178.7071 179.5986 -1.3011 -0.9163 178.8724 -179.4923 0.2965 0.8078 -178.1964 179.4011 0.3969 90.2231 -30.8192 -151.217 -88.105 150.8526 30.4548 0.6744 -179.4689 -179.1482 0.7085 179.6011 -1.7307 -0.6315 178.0367 179.559 -0.3685 -0.2595 179.8129 123.1702 -117.5882 3.0492 -57.9419 61.2998 -178.0629 -96.627 81.5039 25.1908 -156.6783 142.7731 -39.096 179.8264 0.1465 1.1835 -178.4964 -0.2399 -179.8869 179.6889 0.0419 -179.4102 0.2482 0.3005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:12,16,14,11,10,9,8,13,5,6,7,15,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:29OOO1NC3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4s5;s5;s6;s7;s8;s1s10;s11s13;s2s3s9;s1;s4;s9;s9;s10;s11;s12;s12;s12;s14;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.028720 0.000000 6.057407 2.270286 0.000000 5.482351 5.759993 4.386270 0.000000 4.982932 3.709005 2.839432 2.219683 0.000000 3.666842 4.662497 3.524285 2.230911 1.422910 0.000000 4.126728 5.823040 4.409576 1.376676 2.267402 1.396463 0.000000 5.909246 4.593490 3.527985 1.369127 1.375860 2.260379 2.251618 0.000000 5.601602 2.394611 2.434992 3.653932 1.477979 2.587429 3.702763 2.543829 0.000000 2.386480 5.007357 4.044734 3.557583 2.608497 1.409112 2.414478 3.655212 3.283169 0.000000 3.667658 7.037188 5.519883 2.518335 3.611782 2.453149 1.399465 3.621659 4.986595 2.830417 0.000000 7.377526 4.846055 4.060120 2.476730 2.595717 3.716166 3.649652 1.475664 3.216061 5.089550 4.957760 0.000000 1.362758 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2.689301 4.419318 3.854035 4.361704 2.892145 2.131354 3.377899 4.160988 3.046923 1.083067 3.912440 5.486889 2.195409 3.431002 3.589717 2.396048 5.333407 2.498210 4.042309 0.000000 4.547073 7.945620 6.333940 2.857414 4.436164 3.436352 2.172549 4.155026 5.874267 3.915219 1.084802 5.320785 3.415490 2.166071 6.628594 5.781718 2.815084 6.162774 6.487323 4.997145 0.000000 7.796154 5.049676 4.724859 3.129063 3.007763 4.182986 4.222903 2.121461 3.379558 5.497105 5.524454 1.094810 6.542316 6.551276 4.282453 8.098321 3.394073 4.215889 2.776197 5.809965 5.905352 0.000000 7.772755 4.229922 3.495745 3.254732 2.894954 4.149535 4.298213 2.125163 3.130243 5.439989 5.635160 1.094867 6.539375 6.617856 3.386806 8.017226 3.596428 4.199602 2.793718 5.692859 6.068078 1.773911 0.000000 7.933766 5.846743 4.837817 2.602631 3.456892 4.354816 3.947181 2.140573 4.261600 5.761676 5.096454 1.095053 6.596989 6.319307 4.843208 8.458913 2.451264 5.224904 4.008064 6.294605 5.238692 1.771027 1.767433 0.000000 2.622146 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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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13220 0.85948 0.93780 0.88063 1.18604 0.98954 1.30156 0.36407 0.13123 0.45628 1.13228 0.85945 0.95093 0.86758 1.17178 1.11169 1.19560 0.39384 0.32039 0.39322 1.13249 0.85919 0.97635 0.83505 1.11853 1.18791 1.08984 0.38803 0.40997 0.20635 1.15907 0.83112 0.82809 0.70997 0.99579 1.00743 1.14986 0.14232 0.17784 0.44085 1.17414 0.81394 0.73567 0.36748 0.89875 0.89280 0.88382 -0.12866 -0.05663 0.17384 1.17423 0.81371 0.75185 0.42884 0.92682 0.91773 0.81776 -0.07169 -0.12442 0.18869 1.17421 0.81389 0.75819 0.27189 0.88820 0.89333 0.86372 -0.06237 0.01436 0.18414 1.17429 0.81400 0.75818 0.28467 0.86631 0.90265 0.83326 -0.05106 0.01402 0.19630 1.17414 0.81411 0.72123 0.71355 0.92990 0.91148 0.89278 0.19781 0.16334 0.16302 1.17421 0.81396 0.73777 0.56385 0.90648 0.93320 0.83361 0.16301 0.18816 0.30250 1.17430 0.81414 0.74545 0.51879 0.90950 0.93286 0.80347 0.02283 0.16765 0.25217 1.17411 0.81432 0.72401 0.69228 0.90302 0.92830 0.93834 0.17911 0.23199 0.22262 1.17436 0.81395 0.77462 0.26122 0.86220 0.87044 0.84399 0.02945 -0.13339 0.17255 1.17428 0.81413 0.74574 0.53587 0.94010 0.89864 0.81589 0.14371 0.04219 0.24576 1.17462 0.81394 0.80959 0.21501 0.75731 0.78437 0.91018 0.14496 0.12777 0.10714 1.17428 0.81430 0.74849 0.67652 0.96488 0.74728 0.95503 0.22121 0.08599 0.17497 0.49883 0.20427 0.51107 0.22663 0.51136 0.23444 0.52153 0.23175 0.52028 0.24770 0.51173 0.24042 0.51087 0.23507 0.51378 0.26153 0.51527 0.23803 0.51722 0.23565 0.51730 0.26375 0.51683 0.25957 0.47813 0.14356 -2.6752 -0.7755 1.3745 3.1060 -90.2939 -68.8038 -99.7220 2.5881 -0.4418 2.5877 -4.0207 17.4694 -13.4488 2.5881 -0.4418 2.5877 -54.2534 -13.0922 4.5172 -4.2866 10.0506 -9.5973 4.4817 -1.6169 -19.1766 20.1069 -3118.3968 -1407.8413 -286.2793 -134.1078 61.7903 -44.6454 -18.6236 -6.8795 -4.3633 -631.4401 -591.3861 -337.0731 -38.6350 60.2461 -2.8780 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 0 206.1332999999999 AuxInfo=1/0/N:12,16,14,11,10,9,8,13,5,6,7,15,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:29OOO1NC3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4s5;s5;s6;s7;s8;s1s10;s11s13;s2s3s9;s1;s4;s9;s9;s10;s11;s12;s12;s12;s14;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.666156 0.000000 7.304936 2.323558 0.000000 5.587378 5.276620 4.831009 0.000000 5.109505 3.276148 3.227784 2.274566 0.000000 3.757971 3.732306 4.313236 2.283451 1.449996 0.000000 4.202212 4.981451 5.170139 1.403078 2.321295 1.436070 0.000000 6.035844 4.403440 3.674733 1.402514 1.402700 2.302186 2.296456 0.000000 5.773735 2.421143 2.480836 3.741440 1.514003 2.648932 3.794668 2.595965 0.000000 2.495145 3.740943 5.019534 3.627304 2.635900 1.422342 2.472164 3.707319 3.332153 0.000000 3.693631 5.992096 6.435290 2.561645 3.672422 2.490424 1.412182 3.682724 5.083847 2.888881 0.000000 7.531115 5.113669 3.701942 2.540060 2.632949 3.781585 3.726528 1.503961 3.250791 5.160678 5.056067 0.000000 1.411486 4.983461 6.292157 4.176680 3.842561 2.427774 2.796567 4.661463 4.719973 1.410011 2.464246 6.163265 0.000000 2.382182 5.977453 6.905470 3.772105 4.248164 2.828305 2.412840 4.657433 5.442555 2.479186 1.404934 6.125327 1.429090 0.000000 6.252138 1.404741 1.251346 4.484233 2.493880 3.446215 4.544821 3.380537 1.523094 3.965797 5.771267 3.833786 5.301763 6.071736 0.000000 1.461258 5.251507 7.211992 6.416896 5.426003 4.294522 5.115404 6.578458 5.709996 2.874062 4.910107 8.014406 2.449851 3.722217 6.076374 0.000000 6.330728 6.212419 5.557122 1.017767 3.251364 3.268454 2.159775 2.150196 4.671479 4.558967 2.930583 2.807540 4.938318 4.289838 5.360276 7.273972 0.000000 5.328064 2.469599 3.307945 4.401408 2.163590 2.831078 4.160815 3.437435 1.102531 3.069090 5.296156 4.241180 4.461204 5.400082 2.154930 5.059659 5.380153 0.000000 6.764371 3.257278 2.685707 4.099261 2.165343 3.491896 4.446202 2.782724 1.104013 4.314529 5.801556 2.948614 5.676555 6.302269 2.129814 6.710348 4.912333 1.792292 0.000000 2.794146 3.150635 4.820537 4.468958 2.965169 2.186121 3.465148 4.256716 3.136177 1.093621 3.982249 5.596503 2.193967 3.478029 3.647851 2.579003 5.450970 2.591918 4.152965 0.000000 4.556298 6.973037 7.212570 2.913382 4.516070 3.490239 2.197102 4.235700 5.989767 3.984380 1.095550 5.444477 3.457893 2.174221 6.664276 5.866993 2.897899 6.288170 6.620457 5.077725 0.000000 7.968174 5.391436 4.014074 3.290918 2.986317 4.247895 4.370125 2.167937 3.260419 5.553567 5.715156 1.106345 6.639680 6.711663 4.066958 8.344740 3.598568 4.141258 2.625631 5.871648 6.152531 0.000000 7.929830 4.760785 2.971624 3.253551 2.997538 4.228291 4.332925 2.161480 3.299101 5.529334 5.668814 1.105113 6.603737 6.667309 3.433075 8.313156 3.552447 4.385725 3.010379 5.849052 6.100560 1.779002 0.000000 8.092843 6.123972 4.661097 2.655323 3.509505 4.433158 4.024825 2.169007 4.318977 5.852722 5.200600 1.104473 6.690450 6.423451 4.876027 8.726590 2.497065 5.281995 4.034559 6.423634 5.366947 1.782523 1.788841 0.000000 2.536278 6.942793 7.948851 4.717143 5.341585 3.921200 3.420123 5.701430 6.524837 3.447698 2.182909 7.146441 2.168914 1.093921 7.120732 3.994935 5.102539 6.437750 7.390665 4.355041 2.525206 7.748431 7.699489 7.369482 0.000000 2.048403 6.211691 8.243724 7.429830 6.523002 5.362319 6.092587 7.656270 6.794791 3.949137 5.728228 9.102691 3.332270 4.430217 7.117489 1.100276 8.249950 6.111505 7.790101 3.671980 6.604363 9.437830 9.402543 9.794422 4.460260 0.000000 2.132199 5.167152 7.110597 6.401027 5.209387 4.221353 5.179396 6.425829 5.345113 2.858856 5.151616 7.813013 2.772554 4.096688 5.903758 1.108414 7.299182 4.549308 6.254177 2.377672 6.149995 8.000034 8.172122 8.577060 4.499269 1.805585 0.000000 2.132209 4.466337 6.532469 6.384623 5.204249 4.214353 5.167610 6.411118 5.341864 2.853556 5.141591 7.789095 2.769719 4.091755 5.446679 1.108233 7.280102 4.752017 6.393666 2.356642 6.138581 8.169719 7.943777 8.558290 4.495964 1.805889 1.807231 0.000000 6.256943 0.996261 2.397414 5.890269 4.063047 4.501787 5.642961 5.047343 3.286163 4.505549 6.604698 5.641713 5.641628 6.590003 1.971115 5.823113 6.768832 3.448884 4.027376 3.955326 7.541450 6.001788 5.124226 6.607990 7.510784 6.713747 5.866706 4.920715 0.000000 0.7290975 0.3821948 0.2658256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6856 LenP2D= 22979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.50D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -744.224197742771 -744.225811026739 -0.001613283968 -744.437665102199 -0.211854075460 -743.782372763043 0.655292339156 -744.490726942753 -0.708354179710 -744.550372178724 -0.059645235971 -744.552550160280 -0.002177981556 -744.552620053988 -0.000069893708 -744.552633299639 -0.000013245651 -744.552635810476 -0.000002510836 -744.552576742752 0.000059067724 -744.552576927086 -0.000000184334 -744.552576966632 -0.000000039546 -744.552577103314 -0.000000136682 -744.552577114077 -0.000000010763 -744.552577114652 -0.000000000576 -744.552577114732 -0.000000000079 -744.552577114743 -0.000000000012 -744.552577115 18 7.422062738500e+02 -3.885494092610e+03 1.325783911747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05248520e+00 -3.05092718e-01 5.40767673e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037972647 0.002817340 -0.005844264 -0.014610276 0.017381995 0.023245628 0.004259491 -0.004543690 -0.042046122 0.006168193 -0.027761175 -0.007363649 -0.005603870 0.016385746 0.005883146 0.008674952 0.018184964 0.001867335 0.016344660 -0.019313919 -0.006820363 -0.009131692 -0.002771588 -0.001084519 -0.006439594 0.003477532 0.003088851 -0.017062240 -0.001794394 0.003080269 0.000275176 0.000428841 0.000125040 -0.008023679 -0.000452466 0.001100060 -0.030820489 0.011469922 0.007984415 0.015273579 -0.021538981 -0.007393621 0.013177667 -0.016003545 0.019549527 0.010910478 0.015842245 0.001419332 -0.001276650 -0.005947681 -0.001308287 0.000403709 0.005535646 0.005815049 -0.005346390 0.002668513 0.005688553 0.002328978 0.007435837 0.000760687 0.003198883 -0.006246858 -0.001987503 -0.005584130 -0.001652806 0.006706494 -0.005840271 0.002187919 -0.002265424 -0.000639663 -0.005275338 -0.001962135 0.005338533 0.001738869 -0.000611879 0.006667559 -0.000166830 -0.001151856 -0.007953191 0.000592627 0.005837183 -0.009224037 0.002286611 -0.002109419 -0.003438333 0.005034665 -0.010202532 0.042046122 0.011294822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -744.571650871611 -744.571691229986 -0.000040358374 -744.571688383674 0.000002846312 -744.571599270654 0.000089113019 -744.571599396383 -0.000000125728 -744.571599789472 -0.000000393090 -744.571599841688 -0.000000052216 -744.571599885347 -0.000000043659 -744.571599885741 -0.000000000394 -744.571599885886 -0.000000000145 -744.571599885893 -0.000000000008 -744.571599885937 -0.000000000044 -744.571599886 12 7.410439910443e+02 -3.856199740599e+03 1.311817164780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810945 -18.778685 -18.765576 -14.039776 -10.037474 -9.949774 -9.941287 -9.940711 -9.929326 -9.920288 -9.904283 -9.903891 -9.901375 -9.900133 -9.893606 -9.893128 -1.014808 -0.953263 -0.934820 -0.895418 -0.760373 -0.737276 -0.690155 -0.680732 -0.662761 -0.638397 -0.606503 -0.566457 -0.540384 -0.531561 -0.505429 -0.479446 -0.457197 -0.441659 -0.426854 -0.418837 -0.409487 -0.401348 -0.401009 -0.387477 -0.385476 -0.372130 -0.361753 -0.359313 -0.351828 -0.347892 -0.337901 -0.334841 -0.325437 -0.307889 -0.301415 -0.275224 -0.270200 -0.246929 -0.245709 -0.228770 -0.174567 -0.170222 -0.051745 -0.036050 0.003412 0.027482 0.036780 0.051743 0.058756 0.085938 0.095947 0.104540 0.115580 0.118394 0.125833 0.129815 0.141875 0.145379 0.155386 0.163552 0.171893 0.175623 0.178450 0.185283 0.193628 0.196658 0.203685 0.216178 0.226325 0.230989 0.240462 0.258646 0.264887 0.270702 0.274605 0.284098 0.292098 0.300857 0.305115 0.308142 0.317903 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2.858028 1.812837 1.592685 1.565110 1.554337 1.609866 1.688842 1.546803 1.679706 1.793722 1.652929 1.569633 1.566189 1.285489 1.682993 1.622309 1.405886 1.447407 2.042408 1.227231 1.243958 1.108249 1.420818 1.443109 1.177617 1.408012 1.077443 1.620394 1.846975 1.882265 1.480384 1.279906 1.578045 2.392723 2.100693 1.522963 1.700006 2.028417 1.395627 1.702391 2.251966 1.551262 1.742328 1.656104 1.495171 1.592656 1.552598 1.212197 1.145271 1.312445 1.602675 1.453989 1.589088 1.432808 1.210493 1.372299 1.446446 1.511983 1.209533 1.198991 1.252158 1.502090 1.753380 1.527740 1.630634 1.238839 1.643667 1.506561 1.137715 1.318435 1.397432 1.692679 1.370701 1.264507 1.649273 2.256757 1.876971 1.650628 1.863363 1.617378 1.711791 1.624210 1.713017 1.809680 1.803265 2.200924 1.743832 1.916759 1.756957 1.703833 2.380329 2.313760 1.911098 2.302104 2.019056 1.725153 1.936478 2.368970 2.457374 1.864296 2.343404 2.296262 1.928120 2.265154 2.233945 1.991433 2.578529 2.658513 2.925429 2.407029 2.790803 2.395680 2.631206 2.708892 2.613459 2.599872 2.749895 2.766480 2.721927 2.863863 2.943686 2.738133 2.522978 2.629184 2.978367 2.891993 2.791761 2.870129 2.826408 2.650637 2.765336 2.893583 2.506375 2.687159 2.842437 2.636609 2.769881 2.647628 2.901285 2.822768 2.771732 2.819170 2.873230 2.991549 2.667263 2.805019 2.789133 3.007427 3.908892 4.751775 5.137324 5.376321 57.410486 57.400034 57.411026 57.390637 57.411309 57.408276 57.396262 57.388857 57.396661 57.400954 57.392444 57.385284 80.072382 105.854700 105.843961 105.841099 7.410439910443D+02 PT6541.500S Fri Jun 9 10:33:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.238845 -0.396744 -0.203711 -0.442347 0.244843 0.176459 0.200432 0.207392 -0.681354 -0.616762 -0.341151 -0.808095 0.330605 -0.356313 0.155106 -0.562945 0.296904 0.262300 0.254200 0.246723 0.232016 0.247855 0.254059 0.224692 0.246699 0.247134 0.218946 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13233 0.85936 0.94472 0.90371 1.14951 0.98422 1.29453 0.37238 0.16840 0.46303 1.13239 0.85936 0.95683 0.88382 1.21538 1.08743 1.13653 0.45624 0.32249 0.36239 1.13254 0.85917 0.97738 0.84687 1.04201 1.20050 1.13299 0.27257 0.42662 0.34883 1.15913 0.83113 0.82475 0.73841 0.98114 1.00266 1.13750 0.16502 0.19575 0.43662 1.17423 0.81397 0.73374 0.43440 0.88035 0.87351 0.87641 -0.10480 -0.04740 0.19639 1.17430 0.81381 0.74827 0.47264 0.90734 0.90171 0.81633 -0.08143 -0.11544 0.18118 1.17428 0.81397 0.75550 0.31223 0.87960 0.86691 0.86089 -0.06320 0.01616 0.17813 1.17438 0.81405 0.75699 0.32534 0.84988 0.88701 0.81967 -0.06001 0.01639 0.18883 1.17418 0.81417 0.72149 0.72422 0.92572 0.90938 0.87652 0.17445 0.15741 0.13075 1.17425 0.81401 0.73725 0.57676 0.89352 0.92925 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0.310959 -0.350210 0.198633 -0.537599 0.299647 0.241940 0.230430 0.256726 0.229120 0.239398 0.276961 0.213705 0.246599 0.240272 0.217488 0.220230 0.374761 0.00000 -2.98731695e-01 -3.20723590e-01 2.39109403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7593 -0.8152 0.6078 1.2690 -103.8333 -69.3645 -93.8407 4.8188 -3.4802 2.4496 -14.8205 19.6483 -4.8278 4.8188 -3.4802 2.4496 43.0088 -15.3077 -10.8408 5.6149 -8.2639 15.2157 -2.7215 10.3519 -24.9320 15.4165 -3541.3825 -1454.9681 -256.6752 -92.9616 -58.1479 -103.8501 -25.8609 32.6967 -32.3310 -690.4732 -582.9007 -311.2143 13.6922 50.7337 -64.3639 0 -744.5715999 3.013E-9 2.86E-5 -11.0186855,14.6080557,-3.5893702,3.5826676,-2.5874077,1.8212289 C01 [X(C12H13N1O3)] -0.2987317 -0.3207236 0.2391094 @ 0.000028075 -0.000015424 -0.000029202 0.000004217 0.000019528 -0.000002489 -0.000008309 0.000034084 0.000013612 -0.000060290 0.000027814 -0.000035416 0.000025632 0.000126373 0.000011965 -0.000025534 -0.000037540 -0.000016808 0.000013440 0.000014129 0.000004525 0.000042822 -0.000091002 0.000016273 0.000013852 -0.000073944 -0.000025437 0.000042576 0.000018432 -0.000002546 0.000006106 -0.000006387 -0.000000527 0.000023430 0.000025530 0.000009083 -0.000029520 -0.000023406 0.000016235 -0.000007743 0.000007550 -0.000000706 0.000001518 -0.000082679 -0.000058421 -0.000024632 0.000043295 0.000028157 0.000014527 -0.000004518 0.000007236 -0.000023939 0.000020668 0.000038152 -0.000004285 0.000036063 0.000021027 -0.000002983 -0.000006440 0.000010654 0.000001567 -0.000000430 0.000000008 -0.000009774 -0.000000727 -0.000010457 -0.000023894 -0.000014663 -0.000010182 -0.000007434 0.000003860 -0.000001261 0.000000721 -0.000003887 -0.000001787 0.000004008 0.000003105 0.000002481 0.000006236 -0.000005489 -0.000005527 0.000005608 -0.000004917 -0.000002757 -0.000005997 -0.000008980 0.000024115 206.1332999999999 AuxInfo=1/0/N:12,16,14,11,10,9,8,13,5,6,7,15,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:29OOO1NC3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4s5;s5;s6;s7;s8;s1s10;s11s13;s2s3s9;s1;s4;s9;s9;s10;s11;s12;s12;s12;s14;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000076151 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:12,16,14,11,10,9,8,13,5,6,7,15,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:29OOO1NC3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4s5;s5;s6;s7;s8;s1s10;s11s13;s2s3s9;s1;s4;s9;s9;s10;s11;s12;s12;s12;s14;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7228.inp" -scrdir="/scratch/" chk=000076151-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 000076151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000125 0.000043 0.150108 0.031988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.835514e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1058.7669917095 186 436 186 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:12,16,14,11,10,9,8,13,5,6,7,15,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:29OOO1NC3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4s5;s5;s6;s7;s8;s1s10;s11s13;s2s3s9;s1;s4;s9;s9;s10;s11;s12;s12;s12;s14;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.666156 0.000000 7.304936 2.323558 0.000000 5.587377 5.276620 4.831010 0.000000 5.109505 3.276147 3.227784 2.274566 0.000000 3.757971 3.732306 4.313236 2.283450 1.449996 0.000000 4.202211 4.981451 5.170139 1.403078 2.321296 1.436070 0.000000 6.035843 4.403440 3.674733 1.402514 1.402701 2.302186 2.296456 0.000000 5.773735 2.421142 2.480835 3.741440 1.514003 2.648932 3.794668 2.595965 0.000000 2.495144 3.740943 5.019534 3.627304 2.635900 1.422342 2.472164 3.707319 3.332153 0.000000 3.693630 5.992096 6.435289 2.561644 3.672422 2.490424 1.412182 3.682723 5.083846 2.888881 0.000000 7.531114 5.113669 3.701942 2.540060 2.632949 3.781584 3.726527 1.503961 3.250791 5.160678 5.056066 0.000000 1.411485 4.983461 6.292158 4.176681 3.842562 2.427774 2.796567 4.661464 4.719974 1.410011 2.464246 6.163266 0.000000 2.382181 5.977453 6.905471 3.772105 4.248164 2.828305 2.412841 4.657433 5.442556 2.479187 1.404935 6.125327 1.429090 0.000000 6.252138 1.404742 1.251346 4.484233 2.493880 3.446215 4.544821 3.380537 1.523093 3.965798 5.771267 3.833785 5.301764 6.071737 0.000000 1.461258 5.251507 7.211992 6.416896 5.426003 4.294523 5.115404 6.578458 5.709996 2.874062 4.910108 8.014406 2.449851 3.722217 6.076375 0.000000 6.330727 6.212419 5.557123 1.017766 3.251364 3.268453 2.159775 2.150196 4.671479 4.558967 2.930582 2.807539 4.938318 4.289838 5.360276 7.273972 0.000000 5.328064 2.469599 3.307945 4.401408 2.163589 2.831078 4.160816 3.437435 1.102531 3.069091 5.296156 4.241179 4.461205 5.400082 2.154930 5.059659 5.380153 0.000000 6.764371 3.257279 2.685707 4.099261 2.165343 3.491896 4.446202 2.782725 1.104014 4.314529 5.801555 2.948614 5.676555 6.302269 2.129814 6.710349 4.912333 1.792292 0.000000 2.794145 3.150635 4.820537 4.468958 2.965169 2.186121 3.465147 4.256717 3.136177 1.093621 3.982249 5.596503 2.193966 3.478029 3.647852 2.579003 5.450970 2.591919 4.152965 0.000000 4.556298 6.973037 7.212570 2.913382 4.516071 3.490239 2.197102 4.235700 5.989767 3.984380 1.095550 5.444477 3.457894 2.174222 6.664276 5.866994 2.897899 6.288171 6.620457 5.077725 0.000000 7.968173 5.391435 4.014074 3.290917 2.986317 4.247894 4.370125 2.167936 3.260419 5.553567 5.715156 1.106344 6.639681 6.711663 4.066957 8.344740 3.598568 4.141258 2.625631 5.871649 6.152531 0.000000 7.929830 4.760785 2.971623 3.253552 2.997538 4.228291 4.332925 2.161480 3.299101 5.529334 5.668814 1.105114 6.603738 6.667310 3.433074 8.313156 3.552448 4.385725 3.010379 5.849052 6.100560 1.779002 0.000000 8.092843 6.123972 4.661097 2.655323 3.509506 4.433158 4.024826 2.169007 4.318977 5.852722 5.200600 1.104473 6.690451 6.423452 4.876027 8.726591 2.497066 5.281995 4.034559 6.423635 5.366947 1.782523 1.788842 0.000000 2.536278 6.942793 7.948851 4.717143 5.341585 3.921200 3.420122 5.701430 6.524838 3.447698 2.182909 7.146441 2.168915 1.093921 7.120732 3.994935 5.102538 6.437750 7.390665 4.355041 2.525207 7.748431 7.699489 7.369482 0.000000 2.048404 6.211691 8.243724 7.429830 6.523002 5.362319 6.092586 7.656270 6.794790 3.949137 5.728228 9.102690 3.332269 4.430217 7.117490 1.100276 8.249950 6.111506 7.790101 3.671980 6.604363 9.437830 9.402543 9.794422 4.460261 0.000000 2.132200 5.167151 7.110597 6.401027 5.209386 4.221353 5.179395 6.425829 5.345112 2.858855 5.151616 7.813012 2.772554 4.096688 5.903758 1.108415 7.299182 4.549308 6.254177 2.377671 6.149996 8.000034 8.172121 8.577060 4.499270 1.805585 0.000000 2.132209 4.466337 6.532469 6.384623 5.204249 4.214353 5.167609 6.411118 5.341864 2.853555 5.141591 7.789094 2.769718 4.091755 5.446679 1.108233 7.280101 4.752017 6.393666 2.356642 6.138581 8.169718 7.943776 8.558290 4.495964 1.805889 1.807231 0.000000 6.256943 0.996261 2.397414 5.890269 4.063047 4.501787 5.642961 5.047344 3.286163 4.505550 6.604698 5.641713 5.641628 6.590004 1.971115 5.823113 6.768832 3.448884 4.027376 3.955326 7.541450 6.001788 5.124225 6.607991 7.510784 6.713747 5.866706 4.920715 0.000000 C12H13NO3 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 0 206.1332999999999 AuxInfo=1/0/N:12,16,14,11,10,9,8,13,5,6,7,15,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:29OOO1NC3C3C3C3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s4s5;s5;s6;s7;s8;s1s10;s11s13;s2s3s9;s1;s4;s9;s9;s10;s11;s12;s12;s12;s14;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7290976 0.3821948 0.2658256 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= 7503 NPrTT= 38601 LenC2= 6856 LenP2D= 22979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.50D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -744.270853661447 -744.271200324172 -0.000346662725 -744.462604705174 -0.191404381002 -744.290256785765 0.172347919409 -744.548681081538 -0.258424295773 -744.568957193798 -0.020276112260 -744.571361377760 -0.002404183962 -744.571569843596 -0.000208465836 -744.571577226273 -0.000007382677 -744.571579103544 -0.000001877271 -744.571588011393 -0.000008907849 -744.571588354816 -0.000000343423 -744.571588232460 0.000000122356 -744.571588477603 -0.000000245144 -744.571588487020 -0.000000009416 -744.571588487580 -0.000000000560 -744.571588487638 -0.000000000058 -744.571588487650 -0.000000000012 -744.571588488 18 7.410440568805e+02 -3.856199996411e+03 1.311817359333e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510289. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.25D-15 1.11D-09 XBig12= 4.75D+02 1.41D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.25D-15 1.11D-09 XBig12= 1.70D+02 2.53D+00. 87 vectors produced by pass 2 Test12= 8.25D-15 1.11D-09 XBig12= 8.29D-01 7.31D-02. 87 vectors produced by pass 3 Test12= 8.25D-15 1.11D-09 XBig12= 3.60D-04 1.36D-03. 64 vectors produced by pass 4 Test12= 8.25D-15 1.11D-09 XBig12= 4.45D-08 2.29D-05. 11 vectors produced by pass 5 Test12= 8.25D-15 1.11D-09 XBig12= 4.28D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 8.25D-15 1.11D-09 XBig12= 1.21D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 426 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.856 14.492 157.715 -7.312 8.974 86.037 398.098 38.900 295.970 -16.490 33.098 144.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1634S Fri Jun 9 10:40:18 2017 -18.81093 -18.77868 -18.76558 -14.03978 -10.03747 -9.94978 -9.94129 -9.94071 -9.92932 -9.92030 -9.90427 -9.90389 -9.90137 -9.90014 -9.89360 -9.89312 -1.01480 -0.95326 -0.93482 -0.89542 -0.76037 -0.73728 -0.69015 -0.68073 -0.66276 -0.63840 -0.60650 -0.56645 -0.54038 -0.53156 -0.50543 -0.47945 -0.45720 -0.44166 -0.42685 -0.41884 -0.40948 -0.40135 -0.40101 -0.38748 -0.38547 -0.37213 -0.36175 -0.35931 -0.35182 -0.34789 -0.33790 -0.33484 -0.32544 -0.30789 -0.30141 -0.27522 -0.27020 -0.24692 -0.24571 -0.22877 -0.17457 -0.17022 -0.05174 -0.03605 0.00341 0.02748 0.03679 0.05174 0.05876 0.08594 0.09594 0.10455 0.11559 0.11841 0.12583 0.12981 0.14188 0.14538 0.15539 0.16356 0.17190 0.17562 0.17846 0.18529 0.19362 0.19667 0.20369 0.21624 0.22634 0.23098 0.24045 0.25867 0.26490 0.27070 0.27464 0.28422 0.29216 0.30085 0.30513 0.30816 0.31796 0.33351 0.34489 0.34838 0.35508 0.35993 0.37227 0.38317 0.38678 0.39593 0.40300 0.40734 0.40906 0.41918 0.44100 0.44732 0.46068 0.47095 0.47452 0.48200 0.49827 0.51888 0.52179 0.54177 0.55794 0.56924 0.58115 0.58453 0.60104 0.60529 0.64429 0.65941 0.69184 0.70582 0.71662 0.73550 0.76474 0.77948 0.79339 0.80199 0.81031 0.82313 0.83865 0.86376 0.87837 0.90153 0.92597 0.93866 0.95523 0.97180 0.97752 0.99486 1.02631 1.04601 1.05792 1.06213 1.07434 1.09111 1.10542 1.12026 1.13691 1.15496 1.16946 1.18088 1.22882 1.24804 1.29795 1.32174 1.35289 1.45636 1.47092 1.59945 1.66961 1.81132 22.29575 22.43599 22.50616 22.52342 22.56546 22.59399 22.63211 22.63953 22.66497 22.72757 22.76477 22.82330 31.51195 41.44586 41.52110 41.57513 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H -0.272152 -0.412895 -0.239489 -0.472135 0.169248 0.181479 0.205454 0.227362 -0.608211 -0.565587 -0.328539 -0.793318 0.310715 -0.350313 0.198668 -0.537567 0.299662 0.241950 0.230423 0.256720 0.229131 0.239377 0.276965 0.213691 0.246628 0.240267 0.217491 0.220228 0.374748 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 O O O N C C C C C C C C C C C C -0.272152 -0.038147 -0.239489 -0.172473 0.169248 0.181479 0.205454 0.227362 -0.135838 -0.308867 -0.099408 -0.063284 0.310715 -0.103686 0.198668 0.140419 0.00000 -3.55833183e-01 -2.52316220e-01 2.43122236e-01 2.05856310e+02 1.44915890e+01 1.57715450e+02 -7.31153471e+00 8.97439635e+00 8.60371911e+01 -68.0230 -8.4265 -0.0005 -0.0003 0.0003 0.5673 2.1515 15.7784 39.7638 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -68.0023 15.7049 39.7527 61.7749 82.1447 117.8275 144.1852 170.6345 203.1725 215.6262 257.0538 266.7572 341.1524 388.9181 393.6237 400.3618 430.2356 461.2454 498.5993 510.0503 532.4575 548.9402 588.5003 610.7924 638.1319 660.8905 682.6621 735.0786 753.1993 800.7277 809.5406 831.2127 840.0868 851.6342 906.1894 932.3359 965.9460 994.3194 1002.8525 1039.1561 1063.1736 1111.8648 1113.5184 1132.8224 1156.9511 1191.6659 1196.0229 1239.1439 1253.9969 1279.1965 1301.6766 1314.1499 1326.5525 1404.8145 1416.6338 1426.9078 1445.3059 1449.2407 1460.0710 1463.0183 1470.4055 1478.5035 1480.5303 1488.9500 1573.1935 1599.4366 1634.4353 1658.7149 2951.1474 2977.4078 3020.6219 3035.0289 3057.4972 3080.1196 3088.8403 3118.6648 3135.0161 3160.4014 3171.3191 3503.2080 3605.4823 1.0220 5.9818 9.5974 3.9386 4.3185 3.9576 3.7177 4.3420 2.1437 3.2196 1.7075 2.6153 5.4046 5.9444 3.6476 3.2054 2.8093 4.2483 3.2228 1.1957 3.5210 4.0647 2.8520 3.0598 2.3596 2.8471 4.4168 4.9614 3.7917 1.5290 4.7410 3.0301 2.5006 3.5255 3.1321 1.3313 2.0716 3.2824 2.0023 1.4503 2.3339 1.9002 1.2758 1.6284 1.4051 1.4395 2.6318 1.3392 2.2997 1.6077 1.8038 2.9634 2.7902 1.6878 2.5585 1.4559 1.9264 1.1154 1.0475 1.0503 1.9391 2.5619 1.7503 1.2523 7.6261 6.2742 7.1041 8.2945 1.0332 1.0373 1.0590 1.1034 1.0975 1.0992 1.1035 1.0989 1.0895 1.0910 1.0953 1.0638 1.0804 0.0028 0.0009 0.0089 0.0089 0.0172 0.0324 0.0455 0.0745 0.0521 0.0882 0.0665 0.1096 0.3706 0.5298 0.3330 0.3027 0.3064 0.5325 0.4720 0.1833 0.5881 0.7217 0.5820 0.6726 0.5661 0.7327 1.2127 1.5795 1.2674 0.5776 1.8306 1.2335 1.0398 1.5065 1.5154 0.6818 1.1389 1.9120 1.1865 0.9227 1.5543 1.3841 0.9320 1.2312 1.1081 1.2044 2.2181 1.2116 2.1307 1.5500 1.8007 3.0153 2.8929 1.9625 3.0251 1.7465 2.3710 1.3803 1.3156 1.3245 2.4701 3.2995 2.2604 1.6357 11.1204 9.4567 11.1814 13.4458 5.3018 5.4179 5.6932 5.9885 6.0451 6.1443 6.2033 6.2973 6.3087 6.4202 6.4904 7.6923 8.2749 0.0706 0.7905 2.3747 2.4592 6.1102 1.4637 2.0490 2.3829 2.1412 1.2922 1.0402 2.3109 1.0692 1.6727 0.7602 4.0975 2.8172 2.4906 17.6721 86.0117 3.9451 39.4314 26.9076 17.5684 79.4490 56.5096 24.6785 3.0116 1.9993 48.3199 14.9072 12.6349 12.3421 32.2224 4.2014 0.0531 3.9148 7.9058 88.8838 10.0376 162.4026 28.8158 0.7654 12.4877 1.9417 4.5885 157.6057 6.1073 24.9871 3.5576 30.9032 16.5863 39.3825 1.8725 38.5617 35.6999 55.1237 17.6216 21.6731 12.7225 47.6427 58.1897 31.0085 1.1823 0.4792 42.5952 47.5826 234.7376 60.5496 37.5537 22.6260 53.3787 11.3235 20.3177 5.0690 31.7918 12.5135 6.3320 8.6007 16.9507 51.6002 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 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