Gaussian 09 GINC-KIMIK2068 CBGUSER 000267111 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:11,10,13,15,16,9,12,7,6,5,8,4,14,3,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OO1NC3C3C3CC3C3CCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s5;s6;s7;s8;s3;s1s2s7;s9;s12s15;s7;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28119.inp" -scrdir="/scratch/" chk=000267111.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000267111 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 14 31 14 6 8 13 5 6 7 8 9 10 11 14 17 12 15 18 19 20 21 22 23 24 16 25 26 27 28 16 29 30 1.3812 0.992 1.2069 1.4113 1.4098 1.4664 1.4426 1.3954 1.4892 1.4359 1.408 1.4789 1.5303 1.5222 1.1267 1.409 1.384 1.0924 1.1029 1.1003 1.1003 1.0973 1.0998 1.095 1.3841 1.0839 1.1044 1.1056 1.1045 1.4189 1.0882 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 6 6 8 5 5 6 4 4 8 3 3 4 4 4 4 11 11 14 3 3 5 5 5 15 6 6 6 19 19 20 7 7 7 22 22 23 8 8 16 3 3 3 26 26 27 1 1 2 9 9 16 12 12 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 31 8 13 13 6 7 7 8 9 9 4 10 10 11 14 17 14 17 17 5 12 12 15 18 18 19 20 21 20 21 21 22 23 24 23 24 24 16 25 25 26 27 28 27 28 28 2 7 7 16 29 29 15 30 30 112.9118 108.8424 125.5524 125.5574 107.698 126.6644 125.6109 107.3091 133.669 119.0165 108.8877 121.8437 129.2681 112.2946 109.2962 109.2645 108.9916 109.001 107.8929 107.2538 130.8484 121.8976 118.8502 119.5764 121.5608 111.1173 112.0766 111.8292 106.6287 107.0629 107.8397 110.5491 111.4534 111.972 106.7944 108.1111 107.7468 117.3066 121.0502 121.6429 110.8968 110.9714 110.7033 108.4583 107.6999 107.9906 119.2131 109.141 131.6314 121.3974 119.9796 118.6218 121.524 119.8774 118.5979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 31 31 8 8 13 13 6 6 13 13 6 6 6 8 8 8 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 9 9 4 4 8 8 3 3 3 4 4 4 4 4 4 14 14 14 17 17 17 4 4 11 11 17 17 3 3 5 5 5 5 18 18 8 8 25 25 9 9 29 29 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 15 15 15 15 14 14 6 6 6 6 8 8 8 8 13 13 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 2 7 4 10 4 10 5 12 5 12 26 27 28 26 27 28 8 9 8 9 3 10 3 10 11 14 17 11 14 17 3 12 3 12 15 18 15 18 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 16 25 16 25 16 29 16 29 15 30 15 30 12 30 12 30 2.7856 -178.4422 -0.9473 179.2907 -178.5412 1.6968 0.5519 -179.6305 178.1457 -2.0367 -45.3112 75.3052 -164.7963 137.4882 -101.8954 18.003 -0.6047 178.5147 177.5881 -3.2925 0.9521 -179.309 -177.2648 2.4741 -63.3722 57.7064 175.5592 114.5101 -124.4114 -6.5586 0.0306 -179.8069 -179.241 0.9215 -179.9804 -1.2505 -0.9418 177.7881 -172.2371 -53.0486 68.1891 8.0538 127.2422 -111.52 -54.4752 64.1353 -175.0876 -175.7286 -57.1181 63.659 66.7447 -174.6448 -53.8677 102.3477 -79.0862 -134.5875 43.9786 -16.362 162.2042 179.9556 0.1553 -0.2496 179.9502 0.3391 179.9526 -178.3645 1.249 -0.3829 179.9439 179.4161 -0.2571 0.3485 -179.9743 -179.2701 0.4071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7479 LenP2D= 25197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.53D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00244 0.00370 0.00643 0.01016 0.01030 0.01418 0.01584 0.01753 0.01761 0.01883 0.01947 0.01990 0.02054 0.02088 0.02140 0.02162 0.02200 0.03191 0.04148 0.04839 0.05355 0.05526 0.05655 0.06699 0.07185 0.07328 0.07422 0.07690 0.13680 0.15538 0.15922 0.15997 0.15999 0.16005 0.16006 0.16009 0.16022 0.16041 0.16060 0.16111 0.16314 0.17194 0.18304 0.18588 0.21944 0.22409 0.23031 0.24434 0.24725 0.25010 0.25094 0.25757 0.26083 0.27408 0.29583 0.30974 0.31242 0.33131 0.33208 0.33413 0.33649 0.33667 0.33769 0.33857 0.34003 0.34340 0.34509 0.34820 0.34974 0.35058 0.35341 0.35708 0.36374 0.36732 0.39263 0.41604 0.41832 0.42846 0.43835 0.44392 0.46168 0.47113 0.48024 0.49300 0.51190 0.90559 RFO step: Lambda=-2.18922988D-08. 1 2 0.00047112 0.00000022 0.00000113 0.00000112 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.65436 1.88217 2.36394 2.67110 2.64900 2.76427 2.74977 2.65155 2.87466 2.71834 2.68619 2.83941 2.92819 2.89203 2.08708 2.66844 2.66286 2.06835 2.08131 2.09259 2.09264 2.08544 2.08184 2.08822 2.66527 2.07035 2.07919 2.09039 2.09090 2.69381 2.07066 2.07094 1.90205 1.90154 2.21818 2.16346 1.87315 2.21206 2.19750 1.86563 2.34448 2.07296 1.90158 2.11386 2.26774 1.97282 1.91035 1.89148 1.92812 1.90493 1.85183 1.88281 2.26063 2.13973 2.07499 2.10598 2.10192 1.92449 1.95442 1.95978 1.86702 1.87568 1.87819 1.91250 1.93793 1.93835 1.89098 1.89832 1.88462 2.04956 2.12542 2.10820 1.91952 1.93394 1.93785 1.88883 1.89002 1.89234 2.12209 1.94144 2.21960 2.11752 2.08573 2.07992 2.11145 2.08617 2.08555 0.05351 -3.07764 -0.00605 3.13268 3.13232 -0.01213 -0.00110 -3.13868 -3.13960 0.00601 0.03494 2.12254 -2.05663 -3.11032 -1.02273 1.08129 -0.01114 3.11310 3.09868 -0.06027 0.01063 -3.12777 -3.09953 0.04526 -1.06590 1.09118 3.10345 2.03823 -2.08787 -0.07560 0.00752 -3.13775 -3.11991 0.01800 -3.13912 -0.02326 -0.01647 3.09939 3.13884 -1.06767 1.04772 -0.00628 2.07040 -2.09740 -1.00320 1.08506 -3.10085 3.13272 -1.06220 1.03507 1.10300 -3.09193 -0.99465 1.51551 -1.61492 -2.58448 0.56828 -0.52197 2.63079 3.13070 -0.00948 -0.00635 3.13665 0.00430 3.13952 -3.11162 0.02361 -0.00645 3.14131 3.13375 -0.00168 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0.00002 -0.00005 0.00005 -0.00004 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00021 0.00016 -0.00038 -0.00043 -0.00035 -0.00022 0.00023 0.00035 0.00030 0.00026 0.00022 -0.00038 -0.00041 -0.00046 -0.00022 -0.00011 -0.00005 0.00005 0.00001 0.00007 -0.00015 -0.00009 -0.00002 0.00009 0.00004 0.00018 0.00029 0.00023 0.00035 0.00023 0.00026 0.00015 -0.00018 -0.00008 -0.00006 0.00004 0.00023 0.00016 0.00024 0.00016 0.00009 0.00017 -0.00003 -0.00004 -0.00004 -0.00010 -0.00010 -0.00011 -0.00008 -0.00009 -0.00009 -0.00085 -0.00081 -0.00075 -0.00070 -0.00079 -0.00074 -0.00030 -0.00027 -0.00015 -0.00013 -0.00001 0.00004 -0.00011 -0.00006 0.00008 0.00004 0.00006 0.00002 0.00000 0.00004 -0.00005 -0.00001 0.00002 0.00001 0.00001 -0.00006 0.00002 -0.00004 0.00003 0.00000 -0.00006 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 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0.00019 0.00003 -0.00001 -0.00006 -0.00010 -0.00008 0.00005 -0.00016 -0.00004 0.00001 -0.00011 0.00006 -0.00007 -0.00003 -0.00001 -0.00001 0.00003 -0.00005 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00004 0.00005 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00010 0.00002 -0.00010 0.00010 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00004 -0.00006 0.00002 -0.00004 0.00002 0.00000 0.00004 -0.00003 -0.00004 -0.00002 0.00005 0.00000 0.00001 0.00002 0.00002 0.00005 0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00003 0.00004 -0.00003 0.00009 -0.00007 0.00001 0.00006 -0.00005 0.00005 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00002 0.00051 0.00028 -0.00102 -0.00125 -0.00068 -0.00028 0.00078 0.00119 0.00116 0.00121 0.00116 -0.00058 -0.00053 -0.00058 -0.00028 -0.00011 0.00003 0.00020 -0.00013 0.00013 -0.00044 -0.00018 -0.00041 -0.00034 -0.00039 -0.00004 0.00002 -0.00003 0.00059 0.00022 0.00045 0.00009 -0.00025 -0.00006 -0.00007 0.00012 0.00103 0.00099 0.00103 0.00075 0.00070 0.00074 -0.00012 -0.00011 -0.00014 -0.00019 -0.00018 -0.00021 -0.00010 -0.00010 -0.00012 -0.00112 -0.00115 -0.00105 -0.00107 -0.00113 -0.00115 -0.00050 -0.00040 -0.00005 0.00006 0.00002 0.00003 -0.00017 -0.00016 0.00000 0.00009 -0.00011 -0.00002 0.00001 -0.00008 0.00001 -0.00008 2.65433 1.88216 2.36393 2.67113 2.64896 2.76426 2.74979 2.65154 2.87462 2.71832 2.68619 2.83938 2.92815 2.89207 2.08711 2.66845 2.66287 2.06835 2.08131 2.09258 2.09264 2.08545 2.08184 2.08822 2.66527 2.07035 2.07917 2.09042 2.09091 2.69382 2.07065 2.07094 1.90206 1.90155 2.21827 2.16336 1.87316 2.21196 2.19759 1.86560 2.34452 2.07295 1.90156 2.11389 2.26774 1.97286 1.91037 1.89150 1.92813 1.90489 1.85177 1.88284 2.26059 2.13975 2.07499 2.10602 2.10189 1.92445 1.95439 1.95982 1.86701 1.87569 1.87821 1.91252 1.93798 1.93836 1.89095 1.89831 1.88457 2.04956 2.12539 2.10824 1.91948 1.93403 1.93778 1.88884 1.89008 1.89230 2.12213 1.94140 2.21960 2.11753 2.08573 2.07991 2.11144 2.08619 2.08554 0.05355 -3.07762 -0.00554 3.13295 3.13131 -0.01338 -0.00179 -3.13896 -3.13882 0.00719 0.03610 2.12374 -2.05547 -3.11090 -1.02326 1.08071 -0.01142 3.11299 3.09871 -0.06007 0.01049 -3.12764 -3.09996 0.04508 -1.06631 1.09083 3.10306 2.03819 -2.08785 -0.07563 0.00811 -3.13753 -3.11946 0.01809 -3.13937 -0.02332 -0.01654 3.09950 3.13987 -1.06668 1.04874 -0.00554 2.07110 -2.09666 -1.00332 1.08495 -3.10099 3.13253 -1.06238 1.03487 1.10289 -3.09202 -0.99477 1.51439 -1.61607 -2.58553 0.56721 -0.52309 2.62964 3.13020 -0.00987 -0.00640 3.13671 0.00433 3.13955 -3.11178 0.02344 -0.00645 3.14140 3.13364 -0.00170 0.00758 -3.14026 -3.12766 0.00768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.002197 0.000471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.629342e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 14 31 14 6 8 13 5 6 7 8 9 10 11 14 17 12 15 18 19 20 21 22 23 24 16 25 26 27 28 16 29 30 1.4046 0.996 1.2509 1.4135 1.4018 1.4628 1.4551 1.4031 1.5212 1.4385 1.4215 1.5026 1.5495 1.5304 1.1044 1.4121 1.4091 1.0945 1.1014 1.1074 1.1074 1.1036 1.1017 1.105 1.4104 1.0956 1.1003 1.1062 1.1065 1.4255 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 6 6 8 5 5 6 4 4 8 3 3 4 4 4 4 11 11 14 3 3 5 5 5 15 6 6 6 19 19 20 7 7 7 22 22 23 8 8 16 3 3 3 26 26 27 1 1 2 9 9 16 12 12 15 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 31 8 13 13 6 7 7 8 9 9 4 10 10 11 14 17 14 17 17 5 12 12 15 18 18 19 20 21 20 21 21 22 23 24 23 24 24 16 25 25 26 27 28 27 28 28 2 7 7 16 29 29 15 30 30 108.9797 108.9502 127.0924 123.9571 107.3235 126.7419 125.9072 106.8926 134.3288 118.7719 108.9524 121.1152 129.9322 113.0345 109.4549 108.374 110.4729 109.1447 106.1021 107.8773 129.5247 122.5976 118.8884 120.6637 120.4313 110.2652 111.9799 112.2869 106.9722 107.4688 107.6125 109.5781 111.0354 111.0592 108.3451 108.7655 107.9807 117.4313 121.7777 120.7909 109.9802 110.8066 111.0307 108.2222 108.2904 108.4233 121.5867 111.2363 127.174 121.3251 119.5033 119.1706 120.977 119.5288 119.4933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 31 31 8 8 13 13 6 6 13 13 6 6 6 8 8 8 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 9 9 4 4 8 8 3 3 3 4 4 4 4 4 4 14 14 14 17 17 17 4 4 11 11 17 17 3 3 5 5 5 5 18 18 8 8 25 25 9 9 29 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 15 15 15 14 14 6 6 6 6 8 8 8 8 13 13 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 2 7 4 10 4 10 5 12 5 12 26 27 28 26 27 28 8 9 8 9 3 10 3 10 11 14 17 11 14 17 3 12 3 12 15 18 15 18 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 16 25 16 25 16 29 16 29 15 30 15 30 12 30 12 3.0659 -176.3358 -0.3469 179.4892 179.4688 -0.6951 -0.0633 -179.8332 -179.886 0.3441 2.0019 121.6124 -117.8363 -178.2083 -58.5978 61.9536 -0.6381 178.3675 177.5412 -3.4532 0.6088 -179.2082 -177.5899 2.5931 -61.0718 62.5198 177.8144 116.7821 -119.6262 -4.3317 0.4306 -179.7801 -178.7579 1.0314 -179.8582 -1.3328 -0.9437 177.5817 179.842 -61.1728 60.0299 -0.3601 118.6251 -120.1723 -57.4792 62.1694 -177.6657 179.4919 -60.8595 59.3053 63.1971 -177.1543 -56.9895 86.8324 -92.528 -148.0796 32.5601 -29.9065 150.7331 179.3761 -0.5431 -0.3639 179.7169 0.2465 179.8815 -178.2824 1.3526 -0.3694 179.9838 179.5507 -0.0961 0.4339 -179.9192 -179.2024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:11,10,13,15,16,9,12,7,6,5,8,4,14,3,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OO1NC3C3C3CC3C3CCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s5;s6;s7;s8;s3;s1s2s7;s9;s12s15;s7;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234146 0.000000 5.135449 5.254806 0.000000 3.247979 3.199882 2.283447 0.000000 4.132449 3.378847 2.291295 1.442626 0.000000 4.036232 4.487238 1.411332 1.395427 2.291798 0.000000 2.367185 2.492894 3.724730 1.489159 2.619995 2.566081 0.000000 5.197163 4.733312 1.409788 2.318510 1.435868 2.294462 3.767037 0.000000 4.565277 3.104874 3.616606 2.620787 1.407962 3.683936 3.309323 2.450575 0.000000 4.345126 5.376059 2.526159 2.597466 3.744316 1.478906 3.199684 3.703635 5.110712 0.000000 3.544500 2.998745 4.598738 2.507683 3.235235 3.596085 1.530301 4.452168 3.559324 4.235796 0.000000 6.376985 5.628426 2.563451 3.665127 2.486989 3.679088 5.051730 1.409013 2.863623 5.035169 5.590980 0.000000 6.348023 6.672023 1.466410 3.700113 3.714989 2.559089 5.080041 2.557780 4.966376 3.045122 5.958903 3.186900 0.000000 1.381204 1.206876 4.604344 2.456174 3.125660 3.613802 1.522193 4.396291 3.368870 4.304150 2.484956 5.518493 5.977612 0.000000 5.832444 4.304296 4.159659 3.811153 2.403816 4.628397 4.672451 2.772673 1.384004 6.104553 4.864261 2.445936 5.283909 4.695017 0.000000 6.621615 5.426812 3.751016 4.215422 2.802693 4.625520 5.389000 2.385414 2.444379 6.072457 5.731903 1.384056 4.552221 5.613337 1.418927 0.000000 2.357040 3.306778 4.041366 2.143408 3.512216 2.677307 1.126705 4.435096 4.379503 2.739915 2.175783 5.804331 5.218429 2.154159 5.718119 6.314787 0.000000 4.178722 2.339539 4.457390 2.944856 2.166602 4.229239 3.115081 3.442733 1.092443 5.541101 3.156852 3.955779 5.873577 2.882011 2.166013 3.442440 4.235858 0.000000 3.708354 5.021499 3.436470 2.763947 4.129680 2.139830 2.812490 4.425519 5.381304 1.102909 3.869003 5.815180 4.123440 3.854329 6.531497 6.712430 2.022385 5.602422 0.000000 4.720259 5.961123 2.821606 3.353271 4.352664 2.149649 4.033998 4.098142 5.724944 1.100294 5.224214 5.322675 2.944518 4.903228 6.619416 6.450493 3.548098 6.221877 1.766805 0.000000 5.289209 6.198151 2.915744 3.271058 4.324896 2.146603 3.853730 4.151257 5.688245 1.100280 4.580645 5.403181 3.157807 5.142271 6.619203 6.498372 3.379855 6.156869 1.771768 1.778491 0.000000 4.412184 4.040481 4.437896 2.731558 3.473504 3.502394 2.173658 4.444634 3.988994 4.024281 1.097322 5.578839 5.674463 3.448072 5.179547 5.860076 2.556408 3.813980 3.782515 5.097340 4.105999 0.000000 4.008920 2.791729 4.818907 2.820142 3.035636 4.072405 2.186917 4.343913 2.930968 4.983922 1.099833 5.277370 6.235753 2.722964 4.144564 5.167593 3.105061 2.375577 4.765806 5.936931 5.352836 1.763851 0.000000 3.625886 3.245230 5.608146 3.462958 4.270323 4.497240 2.189663 5.519601 4.488890 4.915968 1.094957 6.666399 6.942636 2.781491 5.800141 6.757119 2.492328 3.908347 4.338989 5.882849 5.248542 1.774840 1.772769 0.000000 7.238771 6.653836 2.893426 4.492399 3.470943 4.216792 5.941014 2.176108 3.947459 5.414186 6.525073 1.083854 2.987634 6.475628 3.436136 2.159708 6.590621 5.039549 6.316716 5.557556 5.679672 6.416529 6.279254 7.610152 0.000000 6.745304 7.223378 2.127254 4.090046 4.360786 2.811415 5.327765 3.362653 5.673013 2.853963 6.094460 4.085431 1.104351 6.415870 6.096541 5.429282 5.297317 6.513724 3.949878 2.808823 2.595294 5.645489 6.500629 7.022513 3.884928 0.000000 6.351813 6.910599 2.129131 4.161934 4.256510 2.996632 5.476111 3.172064 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|30 H 1S|2S|31 H 1S|2S 1.13232 0.85942 0.95153 0.87402 1.16923 1.21323 1.08178 0.41139 0.42970 0.30013 1.13244 0.85923 0.97271 0.83085 1.12285 1.08398 1.20924 0.39179 0.19185 0.41577 1.15915 0.83108 0.81909 0.72166 0.97213 0.96639 1.15265 0.10238 0.08993 0.40733 1.17421 0.81386 0.73862 0.39740 0.88370 0.89794 0.86338 -0.18845 -0.07641 0.23464 1.17426 0.81376 0.74778 0.45494 0.89124 0.93458 0.81713 -0.10973 -0.07176 0.21412 1.17434 0.81396 0.75497 0.33915 0.79974 0.94144 0.83459 -0.00481 -0.02069 0.21499 1.17421 0.81401 0.71983 0.66056 0.89718 0.90477 0.86529 0.10206 0.13520 0.03700 1.17431 0.81387 0.75855 0.31117 0.95562 0.80560 0.83850 -0.05517 -0.02059 0.19741 1.17433 0.81395 0.75154 0.54549 0.95363 0.91935 0.76567 0.12938 0.07248 0.23881 1.17412 0.81431 0.72214 0.70599 0.93420 0.89552 0.93083 0.23240 0.17242 0.20906 1.17421 0.81429 0.72514 0.70193 0.93203 0.92929 0.86212 0.22327 0.21917 0.14420 1.17429 0.81410 0.74644 0.50949 0.91887 0.92855 0.80665 0.14518 0.07319 0.25964 1.17422 0.81439 0.73266 0.71492 0.87478 0.87236 0.95094 0.15151 0.14905 0.20989 1.17464 0.81380 0.81061 0.23874 0.75623 0.87225 0.82060 0.14131 0.08326 0.12277 1.17435 0.81410 0.74980 0.53180 0.90919 0.93949 0.78129 -0.02040 0.17318 0.25181 1.17437 0.81414 0.75268 0.52211 0.92619 0.91954 0.77706 0.09397 -0.00011 0.24634 0.50528 0.27102 0.51300 0.21748 0.50922 0.24732 0.51039 0.25332 0.51041 0.25190 0.51228 0.25684 0.51118 0.24343 0.51525 0.26111 0.52150 0.25080 0.51143 0.25309 0.51114 0.25070 0.51033 0.25111 0.52019 0.25608 0.51986 0.25845 0.47456 0.15630 -0.8126 4.1121 -0.2612 4.1998 -84.3547 -88.3575 -93.6061 -2.5909 0.4176 -0.1716 4.4181 0.4152 -4.8333 -2.5909 0.4176 -0.1716 -14.0012 20.1906 -26.4071 -31.8755 8.6123 -26.9893 21.8150 2.1510 -1.7795 5.4752 -2276.2793 -1631.7988 -408.7503 -27.8233 -111.8275 35.8608 -2.0661 -105.2078 15.3967 -700.7888 -436.5781 -369.6328 24.6547 -2.2993 -26.1009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:11,10,13,15,16,9,12,7,6,5,8,4,14,3,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OO1NC3C3C3CC3C3CCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s5;s6;s7;s8;s3;s1s2s7;s9;s12s15;s7;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319168 0.000000 4.957983 5.411239 0.000000 3.169414 3.313217 2.292389 0.000000 4.060060 3.574441 2.296142 1.455114 0.000000 3.889442 4.598328 1.413488 1.403142 2.302625 0.000000 2.423291 2.494097 3.766072 1.521203 2.660775 2.605088 0.000000 5.055237 4.933775 1.401791 2.324443 1.438482 2.291261 3.805096 0.000000 4.572625 3.352775 3.629575 2.651155 1.421469 3.710302 3.365151 2.461338 0.000000 4.216412 5.464931 2.539810 2.633060 3.781891 1.502550 3.261173 3.717574 5.166786 0.000000 3.702715 2.942904 4.674803 2.561202 3.282130 3.672951 1.549534 4.509572 3.601158 4.347278 0.000000 6.246102 5.875390 2.545281 3.679898 2.500363 3.674316 5.101171 1.412079 2.884040 5.039904 5.656531 0.000000 6.164727 6.834144 1.462788 3.713438 3.707625 2.575206 5.130138 2.528932 4.957912 3.074519 6.037535 3.120003 0.000000 1.404625 1.250944 4.633338 2.491374 3.210475 3.624872 1.530396 4.459272 3.507538 4.308302 2.530222 5.610363 6.009189 0.000000 5.837023 4.594417 4.177897 3.860368 2.437528 4.665863 4.752212 2.794806 1.409123 6.167192 4.933137 2.467974 5.263850 4.857522 0.000000 6.562691 5.713590 3.764166 4.259739 2.837083 4.654791 5.465738 2.412093 2.471096 6.118061 5.809736 1.410400 4.516145 5.753883 1.425503 0.000000 2.435747 3.268983 4.058253 2.143131 3.522401 2.694960 1.104435 4.441944 4.408348 2.793598 2.177919 5.818798 5.257093 2.121192 5.768851 6.359409 0.000000 4.284665 2.594764 4.487743 2.998210 2.192146 4.280094 3.193788 3.462397 1.094524 5.628604 3.204982 3.978158 5.886348 3.064158 2.178530 3.462046 4.294397 0.000000 3.704237 5.094068 3.444992 2.785016 4.160145 2.148741 2.851045 4.435411 5.435740 1.101381 3.912585 5.823010 4.154786 3.874683 6.597506 6.761757 2.070137 5.692361 0.000000 4.405950 5.957668 2.886088 3.348119 4.371280 2.174714 4.019376 4.135976 5.750151 1.107351 5.277083 5.359521 3.092242 4.790607 6.666851 6.507571 3.524866 6.257522 1.775190 0.000000 5.256514 6.362165 2.883338 3.359467 4.386551 2.178529 4.011995 4.142180 5.776977 1.107378 4.823134 5.365246 3.073116 5.235340 6.691083 6.521787 3.534840 6.298756 1.780890 1.787342 0.000000 4.530230 4.013565 4.540390 2.792635 3.539298 3.593698 2.182876 4.527497 4.048584 4.140218 1.103570 5.669942 5.776881 3.484707 5.268679 5.962669 2.529179 3.873171 3.781809 5.183570 4.365986 0.000000 4.154063 2.776169 4.868243 2.850543 3.059429 4.122406 2.200045 4.379414 2.950394 5.070489 1.101662 5.325894 6.279794 2.797989 4.194612 5.226660 3.100312 2.395905 4.795974 5.969086 5.558651 1.787966 0.000000 3.837342 3.083738 5.690704 3.516962 4.316393 4.581730 2.202893 5.579165 4.527289 5.042916 1.105040 6.734419 7.035723 2.787355 5.866474 6.834873 2.512038 3.950232 4.405767 5.933025 5.528471 1.795435 1.785043 0.000000 7.090475 6.908877 2.885069 4.517265 3.497593 4.218776 6.000147 2.196294 3.979609 5.415149 6.605036 1.095585 2.913315 6.568208 3.463617 2.184386 6.614125 5.073651 6.323343 5.611399 5.609752 6.522782 6.342206 7.694268 0.000000 6.211465 7.192020 2.109548 4.039433 4.389189 2.693104 5.284951 3.420248 5.738801 2.601898 6.262576 4.187254 1.100257 6.225992 6.209697 5.565984 5.178966 6.575844 3.697262 2.440700 2.432533 5.946059 6.680383 7.175553 4.010938 0.000000 6.465391 7.175244 2.124374 4.318680 4.123407 3.301071 5.763048 2.851515 5.243322 3.842474 6.785577 3.111947 1.106189 6.421001 5.370151 4.479700 5.943477 6.214133 4.901639 3.607210 4.003355 6.650678 6.950949 7.782511 2.701928 1.787567 0.000000 7.045243 7.492707 2.127360 4.307560 4.135777 3.283600 5.728843 2.876459 5.273050 3.812368 6.409030 3.160897 1.106457 6.733592 5.414725 4.530987 5.914551 6.248702 4.867743 4.000895 3.550945 6.004132 6.578345 7.444985 2.760452 1.788554 1.794860 0.000000 6.467512 4.926654 5.272639 4.794943 3.431900 5.708140 5.494925 3.890352 2.169580 7.203391 5.512077 3.450120 6.347457 5.429412 1.095744 2.180681 6.560961 2.503249 7.569019 7.713369 7.743475 5.923515 4.629668 6.342998 4.355723 7.303283 6.413752 6.464277 0.000000 7.590610 6.671380 4.693311 5.353765 3.932773 5.690691 6.554226 3.411109 3.454334 7.127731 6.845270 2.171127 5.239788 6.793870 2.184319 1.095894 7.455162 4.354345 7.817145 7.470124 7.483223 6.978739 6.200835 7.858704 2.511392 6.326796 5.075469 5.133365 2.499125 0.000000 0.996004 2.387600 5.691637 3.978478 4.651109 4.745760 3.288628 5.658212 4.949041 5.134957 4.441524 6.730765 6.884325 1.968503 6.121717 6.914907 3.408630 4.566700 4.665361 5.222590 6.198651 5.360381 4.742023 4.490445 7.588254 6.984119 7.067675 7.791963 6.635477 7.885788 0.000000 0.6941040 0.4628194 0.3237678 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7460 LenP2D= 25096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.20D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.324489992096 -708.340244713748 -0.015754721653 -708.565294762027 -0.225050048279 -708.545821620216 0.019473141812 -708.664333339736 -0.118511719520 -708.674902430000 -0.010569090264 -708.675683412264 -0.000780982263 -708.675919619961 -0.000236207698 -708.675925612373 -0.000005992412 -708.675991800873 -0.000066188500 -708.675991504089 0.000000296785 -708.675992173021 -0.000000668932 -708.675992256457 -0.000000083436 -708.675992272117 -0.000000015659 -708.675992274846 -0.000000002729 -708.675992274903 -0.000000000058 -708.675992274913 -0.000000000010 -708.675992274896 0.000000000017 -708.675992275 18 7.058143973994e+02 -3.847073901490e+03 1.335136541066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.19686026e-01 1.61783004e+00 -1.02771618e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 1 1 1 1 0.011138247 0.025634027 -0.013512731 -0.008965126 -0.069523515 0.004747792 -0.006132803 -0.002351030 0.000805420 -0.008705007 0.003264715 -0.003691061 -0.004356717 0.006988597 -0.000970937 -0.005073380 -0.009539014 -0.001318062 0.012167532 0.007438794 0.003171032 0.005060204 0.007134689 0.000922110 0.015650932 -0.000454409 0.004217200 0.005674592 0.009117243 -0.000010585 -0.002128425 -0.005067265 0.010605063 0.002724553 0.018895233 -0.000496711 0.000907731 0.000032282 -0.000795026 0.011658940 0.055065821 -0.001359949 -0.010485808 -0.010412026 -0.001404207 -0.003176204 -0.017418673 0.000380207 -0.004885933 -0.014388866 -0.001530921 -0.000638491 -0.002143085 -0.000288796 -0.000972971 -0.000751316 0.000077580 -0.001528493 0.003005639 -0.002939925 -0.001629154 0.004279621 0.003202243 -0.001773684 0.003832340 0.002214353 -0.000568199 -0.002163512 -0.000933687 0.006876349 -0.000310863 0.000869805 -0.007759064 0.002278047 -0.001772264 0.000473428 -0.000275154 0.000011918 -0.000786294 0.001161831 -0.001033827 0.002899369 -0.001211964 0.000701957 0.000410047 -0.005147777 0.000269839 -0.004497392 -0.002138744 -0.000786891 -0.001578778 -0.004831664 0.000649062 0.069523515 0.011188355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.685838226893 -708.685967967586 -0.000129740693 -708.686125688295 -0.000157720709 -708.686125441590 0.000000246705 -708.686126024067 -0.000000582477 -708.686126057734 -0.000000033667 -708.686126103939 -0.000000046206 -708.686126105329 -0.000000001390 -708.686126105422 -0.000000000093 -708.686126105438 -0.000000000015 -708.686126105433 0.000000000004 -708.686126105 11 7.051945570426e+02 -3.825903581402e+03 1.324892762676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -18.805794 -18.762255 -14.042491 -10.031140 -9.941505 -9.939144 -9.926100 -9.925888 -9.907402 -9.898373 -9.897694 -9.895656 -9.892582 -9.888744 -9.887090 -9.884105 -1.011037 -0.930876 -0.900624 -0.762392 -0.745460 -0.705849 -0.689652 -0.664676 -0.626649 -0.614854 -0.602086 -0.543266 -0.536967 -0.513075 -0.493391 -0.460812 -0.450583 -0.427356 -0.420338 -0.411821 -0.407186 -0.402147 -0.382473 -0.381133 -0.376625 -0.365462 -0.360819 -0.357110 -0.345472 -0.338252 -0.337196 -0.327182 -0.315849 -0.312665 -0.300526 -0.282220 -0.276424 -0.270358 -0.236446 -0.226535 -0.189581 -0.169868 -0.050189 -0.033336 -0.004464 0.032879 0.042181 0.067089 0.081510 0.091943 0.099000 0.107068 0.117610 0.125618 0.128455 0.133592 0.137472 0.145585 0.151325 0.156035 0.164535 0.166821 0.172529 0.178292 0.181635 0.192608 0.201201 0.206476 0.215358 0.223960 0.228797 0.238499 0.248737 0.255804 0.259376 0.267626 0.273486 0.280134 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15.956464 15.954539 15.956055 15.956647 2.510446 2.857865 1.811180 1.545874 1.497334 1.509241 1.474009 1.619501 1.612642 1.530082 1.678604 1.638983 1.551877 1.574374 1.404808 1.339294 1.347022 1.424618 1.096293 1.424499 2.057520 1.403679 1.229723 1.223991 1.239682 1.375381 1.264796 1.165072 1.785097 1.254229 1.358615 1.379341 1.589891 1.306069 1.471963 1.484069 1.184949 2.338793 1.596694 2.007824 1.306681 1.425554 2.146701 1.604248 1.531256 1.705730 1.545735 1.129602 1.473290 1.205678 1.108429 1.177211 1.282151 1.176292 1.899305 1.391666 1.222961 1.172519 1.261130 1.199605 1.223804 1.204034 1.291099 1.129838 1.340379 1.327467 1.396208 1.427033 1.215066 1.301918 1.761060 1.523143 1.503175 1.276566 2.004304 1.588440 1.584457 1.201675 1.514557 1.317214 1.508820 2.056656 1.533823 1.748943 1.618072 1.679597 1.645431 1.833699 2.026282 2.158583 1.886526 1.728527 2.007282 1.732869 1.896791 2.126993 1.832812 2.195164 2.010213 2.000767 1.656417 2.156474 2.317022 3.012679 2.011701 2.302079 1.850072 2.074645 1.965262 2.604502 2.380274 2.105815 2.390404 2.675800 2.141179 2.381363 2.338838 2.666131 2.862002 2.677508 2.577647 2.662380 2.437781 2.785798 2.603884 2.908286 2.977571 2.849928 2.913360 2.926354 2.843943 2.807862 2.874895 2.890237 2.810141 2.669765 2.725285 2.743851 2.809300 2.720120 2.603639 2.760572 2.813625 2.699598 2.716195 2.841292 2.678825 2.840189 2.800517 2.994304 2.860622 2.864928 2.691629 2.905919 2.914002 4.165854 4.811315 5.225108 57.410567 57.398518 57.409155 57.393960 57.408576 57.405102 57.406150 57.394041 57.389227 57.400292 57.400342 57.391469 57.386235 80.071916 105.853818 105.841535 7.051945570426D+02 PT3886.200S Fri Mar 2 23:41:03 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 H H H H -0.422765 -0.210710 -0.221766 0.261108 0.133667 0.152313 -0.310124 0.220728 -0.364627 -0.790989 -0.725651 -0.376391 -0.644734 0.165795 -0.304616 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6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 30 H 1S 2S 31 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 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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|30 H 1S|2S|31 H 1S|2S 1.13238 0.85935 0.95607 0.88615 1.20785 1.18688 1.04604 0.45279 0.41879 0.26961 1.13253 0.85916 0.97582 0.85511 1.08146 1.05341 1.24165 0.39130 0.21176 0.43783 1.15914 0.83107 0.81965 0.71714 0.97397 0.97059 1.15106 0.09804 0.09097 0.40321 1.17425 0.81390 0.73675 0.42376 0.87018 0.88894 0.86343 -0.16856 -0.09059 0.23280 1.17429 0.81379 0.74738 0.47098 0.88730 0.92798 0.81288 -0.11672 -0.07141 0.21225 1.17438 0.81399 0.75469 0.36298 0.79549 0.93393 0.82850 -0.01511 -0.01304 0.21093 1.17425 0.81401 0.72025 0.66241 0.87927 0.91498 0.85749 0.10762 0.12680 0.04433 1.17430 0.81389 0.75811 0.31432 0.95250 0.81084 0.83997 -0.07005 -0.00936 0.19914 1.17436 0.81399 0.74999 0.56546 0.93883 0.91182 0.76647 0.14123 0.07672 0.24579 1.17416 0.81432 0.72121 0.71240 0.93165 0.88443 0.92738 0.24890 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202.1445999999999 AuxInfo=1/0/N:11,10,13,15,16,9,12,7,6,5,8,4,14,3,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OO1NC3C3C3CC3C3CCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s5;s6;s7;s8;s3;s1s2s7;s9;s12s15;s7;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000267111 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:11,10,13,15,16,9,12,7,6,5,8,4,14,3,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OO1NC3C3C3CC3C3CCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s5;s6;s7;s8;s3;s1s2s7;s9;s12s15;s7;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14741.inp" -scrdir="/scratch/" chk=000267111-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 000267111 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000129 0.000041 0.052389 0.012986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.134947e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1087.1301238262 190 444 190 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:11,10,13,15,16,9,12,7,6,5,8,4,14,3,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OO1NC3C3C3CC3C3CCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s5;s6;s7;s8;s3;s1s2s7;s9;s12s15;s7;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319168 0.000000 4.957983 5.411239 0.000000 3.169414 3.313217 2.292390 0.000000 4.060061 3.574442 2.296141 1.455114 0.000000 3.889442 4.598329 1.413487 1.403142 2.302625 0.000000 2.423291 2.494098 3.766072 1.521203 2.660776 2.605089 0.000000 5.055237 4.933775 1.401790 2.324443 1.438482 2.291260 3.805095 0.000000 4.572626 3.352776 3.629575 2.651155 1.421469 3.710302 3.365150 2.461338 0.000000 4.216412 5.464932 2.539810 2.633061 3.781891 1.502551 3.261174 3.717574 5.166786 0.000000 3.702715 2.942904 4.674803 2.561202 3.282130 3.672951 1.549533 4.509572 3.601158 4.347278 0.000000 6.246103 5.875391 2.545282 3.679899 2.500363 3.674316 5.101171 1.412080 2.884040 5.039904 5.656531 0.000000 6.164727 6.834145 1.462788 3.713439 3.707624 2.575205 5.130139 2.528931 4.957912 3.074519 6.037535 3.120003 0.000000 1.404626 1.250945 4.633337 2.491373 3.210474 3.624871 1.530395 4.459271 3.507537 4.308302 2.530222 5.610362 6.009188 0.000000 5.837023 4.594417 4.177896 3.860367 2.437528 4.665863 4.752211 2.794806 1.409122 6.167192 4.933137 2.467974 5.263850 4.857522 0.000000 6.562692 5.713590 3.764165 4.259739 2.837083 4.654791 5.465738 2.412094 2.471095 6.118060 5.809736 1.410399 4.516145 5.753883 1.425502 0.000000 2.435747 3.268984 4.058253 2.143131 3.522400 2.694960 1.104435 4.441943 4.408348 2.793598 2.177919 5.818798 5.257093 2.121191 5.768850 6.359408 0.000000 4.284666 2.594764 4.487743 2.998209 2.192146 4.280094 3.193787 3.462397 1.094524 5.628604 3.204982 3.978158 5.886348 3.064158 2.178530 3.462046 4.294397 0.000000 3.704236 5.094068 3.444992 2.785016 4.160144 2.148740 2.851045 4.435410 5.435739 1.101381 3.912585 5.823010 4.154786 3.874682 6.597506 6.761756 2.070137 5.692361 0.000000 4.405950 5.957669 2.886088 3.348120 4.371280 2.174714 4.019376 4.135975 5.750152 1.107351 5.277083 5.359521 3.092242 4.790607 6.666851 6.507571 3.524866 6.257522 1.775190 0.000000 5.256514 6.362165 2.883338 3.359468 4.386551 2.178529 4.011996 4.142180 5.776977 1.107379 4.823135 5.365246 3.073116 5.235340 6.691083 6.521787 3.534840 6.298756 1.780890 1.787343 0.000000 4.530230 4.013565 4.540390 2.792635 3.539298 3.593699 2.182876 4.527496 4.048584 4.140219 1.103569 5.669943 5.776882 3.484707 5.268679 5.962669 2.529179 3.873171 3.781809 5.183571 4.365987 0.000000 4.154064 2.776170 4.868242 2.850543 3.059429 4.122406 2.200045 4.379413 2.950393 5.070489 1.101663 5.325894 6.279794 2.797989 4.194611 5.226659 3.100312 2.395905 4.795974 5.969086 5.558651 1.787966 0.000000 3.837342 3.083738 5.690704 3.516962 4.316393 4.581731 2.202893 5.579165 4.527289 5.042916 1.105039 6.734419 7.035723 2.787355 5.866474 6.834873 2.512037 3.950232 4.405767 5.933025 5.528471 1.795435 1.785043 0.000000 7.090475 6.908877 2.885069 4.517265 3.497593 4.218776 6.000147 2.196294 3.979609 5.415148 6.605036 1.095584 2.913314 6.568207 3.463617 2.184386 6.614124 5.073651 6.323342 5.611399 5.609751 6.522782 6.342206 7.694268 0.000000 6.211465 7.192021 2.109549 4.039435 4.389189 2.693105 5.284952 3.420248 5.738802 2.601898 6.262577 4.187254 1.100258 6.225992 6.209697 5.565984 5.178966 6.575844 3.697263 2.440700 2.432533 5.946060 6.680384 7.175554 4.010938 0.000000 6.465391 7.175244 2.124374 4.318680 4.123407 3.301070 5.763048 2.851515 5.243322 3.842474 6.785577 3.111947 1.106188 6.421000 5.370151 4.479699 5.943476 6.214133 4.901638 3.607210 4.003354 6.650678 6.950949 7.782511 2.701928 1.787567 0.000000 7.045243 7.492708 2.127360 4.307560 4.135776 3.283599 5.728843 2.876459 5.273050 3.812368 6.409030 3.160898 1.106457 6.733592 5.414725 4.530987 5.914550 6.248703 4.867743 4.000895 3.550944 6.004132 6.578344 7.444985 2.760452 1.788554 1.794860 0.000000 6.467512 4.926654 5.272639 4.794942 3.431900 5.708140 5.494924 3.890353 2.169579 7.203391 5.512077 3.450119 6.347457 5.429411 1.095744 2.180681 6.560960 2.503249 7.569018 7.713369 7.743474 5.923515 4.629668 6.342998 4.355723 7.303283 6.413751 6.464277 0.000000 7.590610 6.671380 4.693310 5.353765 3.932773 5.690690 6.554226 3.411109 3.454333 7.127730 6.845270 2.171126 5.239787 6.793870 2.184319 1.095894 7.455161 4.354345 7.817144 7.470124 7.483223 6.978738 6.200834 7.858704 2.511392 6.326796 5.075469 5.133365 2.499125 0.000000 0.996004 2.387601 5.691638 3.978477 4.651109 4.745761 3.288629 5.658212 4.949041 5.134958 4.441525 6.730765 6.884325 1.968504 6.121717 6.914907 3.408631 4.566699 4.665362 5.222591 6.198652 5.360381 4.742024 4.490446 7.588254 6.984120 7.067675 7.791964 6.635477 7.885788 0.000000 C13H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:11,10,13,15,16,9,12,7,6,5,8,4,14,3,1,2/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:31OO1NC3C3C3CC3C3CCC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s3s5;s5;s6;s7;s8;s3;s1s2s7;s9;s12s15;s7;s9;s10;s10;s10;s11;s11;s11;s12;s13;s13;s13;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6941040 0.4628194 0.3237678 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7460 LenP2D= 25096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.20D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -708.346370655459 -708.324479846717 0.021890808742 -708.546720207025 -0.222240360308 -708.529402758331 0.017317448693 -708.664221074503 -0.134818316172 -708.684099245617 -0.019878171114 -708.685595647681 -0.001496402064 -708.685992057616 -0.000396409935 -708.686003230504 -0.000011172888 -708.686004840082 -0.000001609578 -708.686101651425 -0.000096811343 -708.686102004142 -0.000000352718 -708.686101847137 0.000000157005 -708.686102064506 -0.000000217369 -708.686102072547 -0.000000008041 -708.686102072893 -0.000000000347 -708.686102072944 -0.000000000050 -708.686102072952 -0.000000000008 -708.686102073 18 7.051946178354e+02 -3.825903886884e+03 1.324893043150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122576. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.97D-15 1.04D-09 XBig12= 4.49D+02 1.01D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.97D-15 1.04D-09 XBig12= 1.58D+02 3.07D+00. 93 vectors produced by pass 2 Test12= 7.97D-15 1.04D-09 XBig12= 8.13D-01 8.79D-02. 93 vectors produced by pass 3 Test12= 7.97D-15 1.04D-09 XBig12= 2.59D-04 1.34D-03. 59 vectors produced by pass 4 Test12= 7.97D-15 1.04D-09 XBig12= 3.75D-08 2.42D-05. 8 vectors produced by pass 5 Test12= 7.97D-15 1.04D-09 XBig12= 6.12D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 7.97D-15 1.04D-09 XBig12= 1.60D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 441 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.596 6.843 189.388 6.809 -1.267 96.292 312.324 4.951 398.561 18.243 -8.043 151.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1973.200S Fri Mar 2 23:54:53 2018 -18.80580 -18.76227 -14.04249 -10.03115 -9.94151 -9.93913 -9.92609 -9.92589 -9.90740 -9.89834 -9.89769 -9.89563 -9.89258 -9.88873 -9.88709 -9.88411 -1.01105 -0.93088 -0.90062 -0.76239 -0.74546 -0.70585 -0.68965 -0.66467 -0.62664 -0.61485 -0.60209 -0.54326 -0.53696 -0.51307 -0.49339 -0.46081 -0.45058 -0.42736 -0.42034 -0.41182 -0.40719 -0.40214 -0.38247 -0.38113 -0.37662 -0.36546 -0.36082 -0.35711 -0.34548 -0.33825 -0.33719 -0.32718 -0.31585 -0.31266 -0.30052 -0.28222 -0.27642 -0.27037 -0.23644 -0.22654 -0.18957 -0.16986 -0.05019 -0.03333 -0.00445 0.03289 0.04218 0.06709 0.08151 0.09194 0.09900 0.10707 0.11761 0.12562 0.12846 0.13359 0.13747 0.14557 0.15133 0.15604 0.16454 0.16682 0.17253 0.17829 0.18163 0.19261 0.20122 0.20649 0.21537 0.22397 0.22880 0.23851 0.24874 0.25580 0.25937 0.26763 0.27350 0.28017 0.29123 0.29514 0.30396 0.30799 0.32128 0.33767 0.34815 0.35890 0.36059 0.36518 0.37488 0.38460 0.38842 0.39074 0.39439 0.40572 0.40978 0.41961 0.43054 0.43502 0.45218 0.45806 0.46638 0.48349 0.48761 0.49640 0.50146 0.52686 0.54126 0.55201 0.57854 0.58269 0.59209 0.60650 0.62429 0.63050 0.64282 0.65498 0.67905 0.71011 0.72239 0.73303 0.74698 0.80221 0.81573 0.83038 0.84574 0.85886 0.87546 0.89920 0.93284 0.93769 0.95526 0.97634 0.98697 0.99268 1.01795 1.03392 1.05128 1.06176 1.06948 1.10604 1.11493 1.11713 1.12987 1.14127 1.16303 1.18327 1.19526 1.21283 1.21699 1.25099 1.27863 1.32007 1.34359 1.39184 1.48277 1.52497 1.62528 1.71544 22.31059 22.45833 22.50993 22.54155 22.59344 22.59655 22.61351 22.63268 22.67043 22.70129 22.70900 22.78481 22.82262 31.54083 41.46214 41.54572 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 H H H H -0.415891 -0.239969 -0.214919 0.255410 0.141441 0.153045 -0.301490 0.216354 -0.384707 -0.800590 -0.708851 -0.362395 -0.664047 0.173270 -0.281812 -0.228787 0.220928 0.261033 0.243704 0.241579 0.235440 0.223833 0.245720 0.219563 0.231963 0.249600 0.239806 0.239097 0.220024 0.218730 0.372917 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 N C C C C C C C C C C C C C -0.042975 -0.239969 -0.214919 0.255410 0.141441 0.153045 -0.080562 0.216354 -0.123674 -0.079867 -0.019734 -0.130432 0.064457 0.173270 -0.061788 -0.010057 0.00000 -5.88584838e-01 1.63004592e+00 -9.66550306e-02 1.75595834e+02 6.84254890e+00 1.89388227e+02 6.80920610e+00 -1.26725944e+00 9.62920617e+01 -9.3480 -4.6260 -0.0006 -0.0004 -0.0002 6.5234 35.0412 51.1003 58.9555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0006 51.0876 58.9414 78.9527 115.8426 133.8576 137.7651 167.2533 180.0573 196.6237 228.5012 256.3090 279.5898 306.1918 307.0757 375.2333 436.5937 439.6137 481.1006 531.6057 552.3147 567.7090 577.7430 606.3662 629.6785 655.7783 676.1338 735.6460 751.9287 758.4452 771.6139 814.5077 853.9702 877.6339 933.9714 946.9004 974.7217 1006.1265 1022.3184 1032.4735 1037.9599 1042.0503 1077.5905 1112.7699 1119.1363 1129.9748 1135.4153 1161.9442 1192.4756 1239.0342 1259.1444 1291.3115 1329.4677 1341.0824 1366.1939 1386.5225 1391.8226 1410.9045 1414.0702 1442.5834 1461.8442 1464.3811 1469.1450 1471.2353 1474.8765 1480.3348 1484.1614 1496.8738 1572.6808 1582.5271 1624.1161 1656.8182 2968.5761 2974.7908 2995.8538 3031.8924 3036.7253 3047.0186 3090.3031 3098.4459 3113.4666 3115.9237 3123.7207 3136.5375 3151.8043 3165.0812 3507.1112 6.1996 5.2051 1.0875 4.9100 2.9410 3.5736 2.9406 1.1126 3.6982 1.0569 3.1157 3.1616 5.2290 2.7691 3.8569 5.3315 4.4301 2.9874 5.4379 3.1665 4.4931 3.9364 3.8874 2.4449 2.0180 3.7285 3.9995 4.3420 1.3567 4.2377 4.3713 2.8272 1.4322 2.8928 1.3815 2.2490 1.2972 2.4542 2.2800 1.9790 1.9123 1.7195 1.8772 2.1570 1.3442 1.8183 1.4839 1.4044 2.1264 1.5358 1.9017 1.5152 1.9489 1.8811 3.2751 1.6721 1.4371 1.9324 3.7163 1.3464 1.0934 1.5705 1.4404 1.5419 1.0780 1.0433 1.6910 1.1640 6.2905 6.7483 7.2648 8.1183 1.0398 1.0370 1.0363 1.0828 1.0981 1.1017 1.0999 1.0943 1.0995 1.0962 1.0849 1.0898 1.0953 1.0993 1.0638 0.0045 0.0080 0.0022 0.0180 0.0233 0.0377 0.0329 0.0183 0.0706 0.0241 0.0958 0.1224 0.2408 0.1530 0.2143 0.4423 0.4975 0.3402 0.7416 0.5272 0.8075 0.7475 0.7645 0.5296 0.4714 0.9447 1.0773 1.3845 0.4519 1.4362 1.5334 1.1051 0.6154 1.3128 0.7100 1.1881 0.7262 1.4638 1.4040 1.2430 1.2139 1.1001 1.2843 1.5737 0.9919 1.3679 1.1271 1.1171 1.7815 1.3892 1.7764 1.4886 2.0296 1.9933 3.6016 1.8939 1.6402 2.2664 4.3783 1.6509 1.3767 1.9843 1.8318 1.9664 1.3816 1.3470 2.1945 1.5366 9.1668 9.9575 11.2904 13.1300 5.3985 5.4069 5.4800 5.8647 5.9662 6.0264 6.1890 6.1895 6.2795 6.2708 6.2374 6.3171 6.4107 6.4882 7.7095 0.3910 1.2163 0.2069 0.7444 0.2426 0.1014 5.2218 0.0441 1.7370 0.2786 0.1296 2.5167 1.8946 1.0814 1.0875 2.4095 13.6199 5.4467 1.1518 17.9247 9.6488 13.6720 5.4808 57.2915 62.2015 13.6033 18.1736 18.0866 100.8262 2.5225 2.7180 3.0026 0.6416 1.1442 3.7105 10.5204 0.8188 69.3644 24.3747 101.6150 73.3398 20.6108 35.7760 28.6697 4.3316 6.3657 13.3536 1.8215 3.0688 1.0289 10.7290 4.3635 22.9040 16.0422 29.9937 39.9015 8.5885 25.0884 35.5966 8.5403 23.7655 26.6267 20.1468 2.7270 6.1396 0.0490 43.9236 11.9747 13.1088 1.5380 3.9975 185.8119 47.6583 81.4597 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