Gaussian 09 GINC-KIMIK2080 CBGUSER 000100867 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09779999999995 0 1 AuxInfo=1/0/N:12,11,6,7,8,9,5,10,4,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:28OO1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s1s2s3;s1;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s4;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20132.inp" -scrdir="/scratch/" chk=000100867.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 000100867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 10 11 10 8 9 10 5 22 23 6 7 13 8 14 15 9 16 17 18 19 20 21 12 24 25 26 27 28 1.3699 1.4322 1.2297 1.4627 1.467 1.3976 1.4609 1.0191 1.0192 1.5345 1.5345 1.0973 1.5274 1.0983 1.0966 1.528 1.0967 1.0983 1.0964 1.0946 1.0933 1.0965 1.5139 1.0956 1.0956 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 9 5 5 22 4 4 4 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 3 3 3 6 6 18 3 3 3 7 7 20 1 1 2 1 1 1 12 12 24 11 11 11 26 26 27 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 9 10 10 22 23 23 6 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 2 3 3 12 24 25 24 25 25 26 27 28 27 28 28 116.1663 115.4275 120.4663 124.0552 109.6974 109.6934 106.439 110.0498 110.0426 108.3798 110.4485 108.9374 108.9375 110.935 109.835 110.4331 108.9883 109.4431 107.1172 111.0361 110.4004 109.8306 109.4221 108.9457 107.1125 110.9626 107.3433 110.7143 110.4924 109.7841 107.459 110.8334 111.498 107.1531 109.5785 110.3862 107.3074 123.0082 112.6982 124.2935 109.0078 109.4413 109.4421 109.7363 109.7378 109.4607 110.966 110.5924 110.5928 108.8574 108.8548 106.8636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 22 22 22 23 23 23 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 2 3 12 24 25 6 18 19 6 18 19 7 20 21 7 20 21 1 2 1 2 6 7 13 6 7 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 26 27 28 26 27 28 26 27 28 0.0014 179.9688 179.998 -59.9787 59.9723 54.9473 -65.8763 177.1146 -127.5455 111.6308 -5.3782 -54.7961 -177.1555 65.7026 127.7974 5.438 -111.7039 -179.9683 -0.0013 -2.6858 177.2811 177.3167 -60.744 58.2843 60.7402 -177.3205 -58.2922 176.2978 55.7446 -62.1784 54.5997 -65.9535 176.1236 -65.0114 174.4354 56.5124 -176.2763 62.1807 -55.7141 -54.5741 -176.1171 65.9882 65.0371 -56.5059 -174.4007 -53.7241 65.2211 -176.4314 67.3296 -173.7252 -55.3777 -175.8269 -56.8816 61.4658 53.4963 176.9666 -65.0623 175.6102 -60.9194 57.0516 -67.588 55.8824 173.8534 179.999 -59.0887 59.0897 60.158 -178.9296 -60.7513 -60.1581 60.7542 178.9326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27328 LenC2= 5095 LenP2D= 17357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.95D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00566 0.00583 0.00615 0.00788 0.00893 0.01127 0.01199 0.01718 0.01890 0.02092 0.02322 0.02904 0.03988 0.04342 0.04744 0.04965 0.04994 0.05282 0.05392 0.05491 0.05650 0.05784 0.05815 0.05922 0.06198 0.06817 0.07481 0.08054 0.08085 0.08721 0.09232 0.09273 0.09756 0.10866 0.12392 0.13565 0.13885 0.15976 0.16000 0.16002 0.16032 0.16083 0.16545 0.17234 0.20973 0.22003 0.23676 0.25015 0.25232 0.27929 0.28055 0.28337 0.29811 0.30622 0.31008 0.33045 0.33876 0.33901 0.34038 0.34055 0.34075 0.34097 0.34119 0.34174 0.34223 0.34237 0.34287 0.34393 0.34653 0.34838 0.35326 0.37505 0.40373 0.44054 0.44479 0.46284 0.51906 0.86703 RFO step: Lambda=-7.34929892D-07. 1 2 3 0.00157892 0.00000215 0.00000000 0.00000589 0.00000571 0.00000571 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 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 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 2.67044 2.81500 2.38711 2.79440 2.79350 2.60627 2.78786 1.93799 1.93803 2.92084 2.92146 2.12084 2.91735 2.08969 2.09501 2.92001 2.09527 2.09014 2.09997 2.08123 2.07643 2.10065 2.88332 2.08814 2.08795 2.08886 2.08557 2.08559 1.99834 2.02824 2.08168 2.17284 1.99313 1.99263 1.95342 1.91706 1.91663 1.97212 1.90852 1.87397 1.87401 1.93980 1.89341 1.92469 1.92314 1.90222 1.87967 1.94182 1.92477 1.89035 1.90240 1.92351 1.88001 1.93161 1.90144 1.88068 1.91687 1.94650 1.88542 1.93026 1.89590 1.89980 1.94034 1.91164 1.88487 2.14433 1.94680 2.19205 1.85933 1.89577 1.89708 1.96252 1.96212 1.88516 1.91609 1.93596 1.93684 1.89051 1.89066 1.89253 0.00044 -3.13848 3.12386 -1.04140 1.00567 0.93210 -1.17717 3.06458 -2.23933 1.93459 -0.10684 -0.92921 -3.06316 1.17172 2.24396 0.11001 -1.93830 -3.12603 0.01833 -0.01691 3.12744 -3.06309 -0.96358 1.12813 0.94130 3.04081 -1.15066 3.08805 0.97109 -1.08357 0.98364 -1.13333 3.09520 -1.04436 3.12186 1.06720 -3.08722 1.08277 -0.97054 -0.98254 -3.09574 1.13414 1.04544 -1.06776 -3.12107 -0.94146 1.15863 -3.03494 1.15800 -3.02510 -0.93548 -3.06618 -0.96609 1.12353 0.93778 3.04548 -1.15606 3.06402 -1.11145 0.97019 -1.15940 0.94831 3.02994 3.13985 -1.05458 1.05035 1.06503 -3.12940 -1.02447 -1.06714 1.02162 3.12655 -0.00015 -0.00021 0.00008 -0.00006 0.00003 0.00014 0.00011 0.00005 0.00005 0.00001 0.00001 0.00013 0.00013 0.00005 0.00007 0.00010 0.00007 0.00005 0.00012 0.00006 0.00002 0.00011 0.00013 0.00009 0.00008 0.00005 0.00005 0.00006 0.00015 -0.00001 -0.00013 0.00014 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00012 -0.00009 0.00005 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00003 0.00003 0.00003 0.00004 -0.00052 -0.00073 -0.00031 -0.00026 -0.00003 0.00043 0.00018 0.00016 0.00016 -0.00011 -0.00010 0.00002 0.00000 0.00006 0.00003 0.00001 0.00003 0.00007 0.00008 0.00002 -0.00002 0.00010 0.00015 0.00006 0.00006 -0.00007 0.00009 0.00009 0.00048 -0.00035 0.00003 0.00030 -0.00017 -0.00015 -0.00040 -0.00014 -0.00010 0.00003 0.00002 0.00010 0.00010 0.00005 0.00009 0.00006 -0.00015 0.00008 -0.00013 0.00004 0.00006 0.00011 0.00011 -0.00017 -0.00015 0.00001 0.00019 0.00017 0.00006 -0.00023 -0.00019 0.00002 0.00017 0.00008 -0.00016 0.00005 -0.00016 0.00028 -0.00006 -0.00022 0.00016 0.00025 0.00023 -0.00034 -0.00032 0.00005 -0.00004 0.00010 0.00010 0.00008 0.00007 -0.00031 -0.00014 0.00002 -0.00014 -0.00031 0.00002 0.00054 0.00034 0.00038 -0.00004 -0.00024 -0.00020 -0.00050 -0.00043 -0.00038 0.00012 0.00019 0.00024 -0.00003 0.00014 -0.00067 -0.00051 -0.00028 -0.00041 -0.00033 0.00046 0.00033 0.00041 -0.00051 -0.00041 -0.00034 -0.00031 -0.00021 -0.00015 -0.00050 -0.00039 -0.00033 0.00058 0.00038 0.00047 0.00036 0.00016 0.00025 0.00054 0.00034 0.00043 -0.00024 0.00003 -0.00032 -0.00020 0.00008 -0.00028 -0.00040 -0.00012 -0.00047 0.00013 0.00025 -0.00001 0.00030 0.00042 0.00016 0.00008 0.00020 -0.00006 -0.00002 0.00011 -0.00014 -0.00024 -0.00010 -0.00036 0.00018 0.00031 0.00006 -0.00012 -0.00017 0.00016 -0.00008 -0.00004 0.00001 -0.00011 -0.00010 -0.00010 0.00016 0.00019 0.00035 0.00040 0.00009 0.00017 0.00030 0.00018 0.00008 0.00029 0.00016 0.00013 0.00025 0.00029 0.00021 0.00017 0.00019 0.00008 0.00009 0.00027 0.00006 -0.00036 0.00023 0.00066 0.00064 0.00082 0.00031 0.00024 0.00040 -0.00016 -0.00040 -0.00043 0.00006 -0.00031 0.00002 0.00013 -0.00003 0.00013 0.00015 0.00005 -0.00033 -0.00011 0.00012 0.00011 0.00000 0.00021 0.00000 -0.00020 0.00020 -0.00021 -0.00008 -0.00010 0.00000 0.00025 -0.00012 0.00005 -0.00007 0.00018 -0.00011 0.00036 0.00019 0.00027 -0.00020 -0.00006 -0.00051 -0.00006 -0.00012 -0.00010 0.00007 0.00002 0.00020 -0.00005 0.00009 -0.00196 -0.00189 -0.00224 0.00005 0.00016 0.00029 -0.00228 -0.00217 -0.00203 -0.00003 -0.00022 -0.00022 0.00245 0.00225 0.00225 0.00113 0.00127 -0.00141 -0.00127 0.00069 0.00084 0.00073 -0.00177 -0.00163 -0.00174 0.00026 0.00026 0.00027 -0.00014 -0.00013 -0.00012 0.00068 0.00068 0.00069 -0.00037 -0.00037 -0.00035 0.00006 0.00006 0.00008 -0.00074 -0.00074 -0.00071 0.00000 0.00013 -0.00014 -0.00026 -0.00013 -0.00040 -0.00005 0.00009 -0.00019 0.00003 0.00002 0.00016 0.00012 0.00011 0.00025 0.00027 0.00025 0.00039 -0.00024 -0.00027 -0.00016 -0.00059 -0.00061 -0.00051 0.00028 0.00025 0.00036 -0.00064 -0.00090 -0.00015 -0.00034 -0.00007 0.00044 0.00008 0.00006 0.00006 0.00005 0.00009 0.00037 0.00040 0.00016 0.00020 0.00030 0.00021 0.00015 0.00037 0.00018 0.00011 0.00034 0.00044 0.00027 0.00022 0.00012 0.00017 0.00019 0.00074 -0.00029 -0.00033 0.00053 0.00053 0.00052 0.00047 0.00017 0.00015 0.00043 -0.00015 -0.00030 -0.00033 0.00011 -0.00022 0.00008 -0.00002 0.00004 0.00000 0.00019 0.00011 -0.00022 0.00000 -0.00005 -0.00004 0.00002 0.00040 0.00018 -0.00015 -0.00003 -0.00041 -0.00006 0.00007 0.00008 0.00009 -0.00007 -0.00011 0.00021 0.00012 -0.00033 0.00052 0.00044 0.00049 -0.00055 -0.00038 -0.00046 -0.00010 -0.00002 0.00000 0.00015 0.00009 -0.00011 -0.00019 0.00011 -0.00209 -0.00220 -0.00222 0.00059 0.00050 0.00067 -0.00232 -0.00240 -0.00224 -0.00053 -0.00065 -0.00060 0.00257 0.00244 0.00249 0.00110 0.00141 -0.00208 -0.00178 0.00040 0.00042 0.00039 -0.00130 -0.00129 -0.00132 -0.00025 -0.00015 -0.00007 -0.00045 -0.00034 -0.00027 0.00018 0.00029 0.00037 0.00021 0.00001 0.00012 0.00042 0.00022 0.00033 -0.00019 -0.00040 -0.00028 -0.00024 0.00017 -0.00046 -0.00047 -0.00005 -0.00068 -0.00045 -0.00003 -0.00066 0.00016 0.00026 0.00014 0.00042 0.00053 0.00041 0.00034 0.00045 0.00033 -0.00026 -0.00016 -0.00031 -0.00082 -0.00072 -0.00087 0.00046 0.00057 0.00042 2.66980 2.81410 2.38696 2.79406 2.79343 2.60671 2.78794 1.93805 1.93809 2.92089 2.92155 2.12121 2.91776 2.08985 2.09521 2.92031 2.09548 2.09029 2.10034 2.08141 2.07654 2.10100 2.88377 2.08841 2.08817 2.08898 2.08574 2.08577 1.99909 2.02795 2.08135 2.17338 1.99366 1.99314 1.95389 1.91723 1.91678 1.97255 1.90838 1.87367 1.87368 1.93991 1.89319 1.92478 1.92312 1.90226 1.87967 1.94202 1.92489 1.89013 1.90240 1.92346 1.87998 1.93163 1.90184 1.88086 1.91672 1.94647 1.88502 1.93020 1.89597 1.89988 1.94044 1.91157 1.88476 2.14454 1.94692 2.19171 1.85986 1.89621 1.89758 1.96197 1.96174 1.88471 1.91599 1.93594 1.93684 1.89066 1.89076 1.89242 0.00025 -3.13837 3.12176 -1.04360 1.00345 0.93269 -1.17667 3.06526 -2.24165 1.93218 -0.10908 -0.92974 -3.06381 1.17112 2.24653 0.11246 -1.93580 -3.12493 0.01973 -0.01900 3.12567 -3.06268 -0.96316 1.12852 0.94000 3.03952 -1.15198 3.08780 0.97095 -1.08364 0.98319 -1.13367 3.09494 -1.04418 3.12215 1.06757 -3.08701 1.08278 -0.97042 -0.98212 -3.09552 1.13447 1.04524 -1.06816 -3.12135 -0.94170 1.15880 -3.03539 1.15753 -3.02516 -0.93616 -3.06662 -0.96613 1.12287 0.93793 3.04575 -1.15592 3.06445 -1.11092 0.97059 -1.15906 0.94876 3.03027 3.13959 -1.05474 1.05004 1.06421 -3.13012 -1.02534 -1.06667 1.02219 3.12696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000049 0.007084 0.001579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011091e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 10 11 10 8 9 10 5 22 23 6 7 13 8 14 15 9 16 17 18 19 20 21 12 24 25 26 27 28 1.4131 1.4896 1.2632 1.4787 1.4783 1.3792 1.4753 1.0255 1.0256 1.5456 1.546 1.1223 1.5438 1.1058 1.1086 1.5452 1.1088 1.1061 1.1113 1.1013 1.0988 1.1116 1.5258 1.105 1.1049 1.1054 1.1036 1.1036 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 8 8 9 5 5 22 4 4 4 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 3 3 3 6 6 18 3 3 3 7 7 20 1 1 2 1 1 1 12 12 24 11 11 11 26 26 27 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 9 10 10 22 23 23 6 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 2 3 3 12 24 25 24 25 25 26 27 28 27 28 28 114.4967 116.2094 119.2716 124.4947 114.1979 114.169 111.9227 109.8397 109.8149 112.9944 109.3502 107.3706 107.3726 111.1426 108.4845 110.2768 110.1879 108.9891 107.6972 111.2583 110.2814 108.3092 108.9997 110.2093 107.7168 110.6731 108.9443 107.755 109.8284 111.5263 108.0267 110.5958 108.6274 108.8505 111.1735 109.5291 107.9952 122.8612 111.5436 125.595 106.5318 108.6194 108.6948 112.4441 112.4212 108.0119 109.784 110.9221 110.9728 108.3184 108.327 108.4339 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 10 10 10 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 22 22 22 23 23 23 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 24 24 24 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 2 3 12 24 25 6 18 19 6 18 19 7 20 21 7 20 21 1 2 1 2 6 7 13 6 7 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 26 27 28 26 27 28 26 27 0.0249 -179.8217 178.9838 -59.6677 57.6209 53.4053 -67.447 175.5877 -128.3039 110.8437 -6.1215 -53.2398 -175.5059 67.1347 128.5693 6.3032 -111.0562 -179.1085 1.05 -0.9691 179.1893 -175.502 -55.2091 64.6371 53.9327 174.2256 -65.9282 176.9324 55.6395 -62.0838 56.3582 -64.9347 177.3419 -59.8376 178.8695 61.1462 -176.8847 62.038 -55.608 -56.2953 -177.3726 64.9814 59.8991 -61.1781 -178.8241 -53.9414 66.3846 -173.8891 66.3484 -173.3256 -53.5993 -175.6789 -55.3529 64.3734 53.7306 174.4933 -66.2376 175.5557 -63.6816 55.5876 -66.4288 54.3339 173.603 179.9002 -60.423 60.1806 61.022 -179.3012 -58.6976 -61.1424 58.5344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:12,11,6,7,8,9,5,10,4,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:28OO1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s1s2s3;s1;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s4;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285599 0.000000 2.303761 2.324218 0.000000 6.098051 6.177876 4.224774 0.000000 4.915283 4.985544 2.890994 1.460883 0.000000 4.631824 4.030036 2.463965 2.454748 1.534457 0.000000 3.926551 4.660093 2.466039 2.454673 1.534496 2.520809 0.000000 3.672976 2.842653 1.462744 3.806248 2.522366 1.527388 2.927635 0.000000 2.748717 3.668133 1.466969 3.807795 2.524465 2.929780 1.528040 2.476752 0.000000 1.369868 1.229684 1.397586 5.464558 4.220484 3.600820 3.634333 2.483129 2.530109 0.000000 1.432196 2.683387 3.617282 7.434231 6.294657 5.874627 5.317546 4.858717 4.179854 2.378666 0.000000 2.399015 4.173893 4.694434 8.205542 7.136704 6.976088 5.928820 6.069552 4.852742 3.671156 1.513861 0.000000 5.382635 5.447603 3.283025 2.085488 1.097331 2.156757 2.156792 2.792327 2.794851 4.679085 6.792659 7.619148 0.000000 4.589199 3.943975 2.765777 2.674486 2.168982 1.098293 2.809519 2.151931 3.347398 3.614608 5.710635 6.812751 3.066188 0.000000 5.619280 4.728470 3.404144 2.733193 2.175313 1.096599 3.477154 2.156505 3.918920 4.487252 6.817883 7.987764 2.474816 1.765714 0.000000 4.608507 5.634119 3.406924 2.732683 2.175032 3.477003 1.096731 3.916510 2.156906 4.533646 5.983843 6.376105 2.474378 3.817811 4.319011 0.000000 3.835786 4.617649 2.768287 2.674084 2.168964 2.809759 1.098298 3.346418 2.151957 3.650363 5.104502 5.674219 3.066162 2.653045 3.817993 1.765770 0.000000 4.217160 3.485222 2.073098 4.165594 2.814950 2.169652 3.343787 1.096359 2.751506 3.117152 5.416526 6.574578 2.639396 3.065929 2.478860 4.151588 4.026832 0.000000 3.917022 2.414703 2.114334 4.603800 3.470598 2.159357 3.912840 1.094594 3.415005 2.567027 4.863766 6.230273 3.794367 2.451534 2.496672 4.947469 4.149581 1.766418 0.000000 2.297235 3.884609 2.126664 4.601380 3.469547 3.916191 2.156324 3.419430 1.093265 2.655981 3.644101 4.028167 3.792094 4.153449 4.950508 2.489703 2.450854 3.741822 4.231646 0.000000 3.409925 4.208943 2.074405 4.165259 2.814608 3.343107 2.169005 2.748203 1.096517 3.155329 4.793397 5.426487 2.639553 4.025555 4.151254 2.478730 3.065316 2.567689 3.736427 1.763760 0.000000 6.544611 6.902338 4.801732 1.019096 2.043607 3.345500 2.660253 4.555963 4.089953 6.069910 7.911439 8.535319 2.361905 3.627926 3.652461 2.507280 2.971227 4.795284 5.449285 4.770196 4.336078 0.000000 6.836761 6.640540 4.801076 1.019167 2.043612 2.660304 3.345493 4.088666 4.557936 6.056991 8.162666 9.033523 2.361932 2.971720 2.507847 3.651985 3.627635 4.336225 4.774886 5.447572 4.795128 1.632517 0.000000 2.072702 2.657766 3.950031 8.032518 6.791137 6.258786 5.948644 5.046248 4.662051 2.659415 1.095612 2.147635 7.170534 6.208900 7.111905 6.640636 5.879905 5.455644 4.930108 4.248037 5.088943 8.544618 8.686940 0.000000 2.072712 2.657707 3.950333 7.524360 6.502830 5.927319 5.617569 5.046749 4.684393 2.659381 1.095611 2.147653 7.133191 5.573849 6.840009 6.376908 5.225964 5.766356 4.895640 4.249770 5.440118 8.083700 8.225713 1.789010 0.000000 3.356535 4.800659 5.657208 9.227619 8.170433 7.921469 6.992473 6.977199 5.920546 4.516718 2.161554 1.093545 8.670414 7.704021 8.908750 7.458872 6.691661 7.494554 7.024861 5.119094 6.483951 9.585801 10.042944 2.496876 2.496899 0.000000 2.655876 4.602988 4.803621 7.850943 6.926583 6.899950 5.616984 6.210455 4.772848 3.955111 2.158005 1.095036 7.502007 6.642173 7.958287 5.985476 5.217607 6.808271 6.465319 3.864452 5.475596 8.120945 8.737845 3.062088 2.495943 1.780174 0.000000 2.655890 4.603017 4.803394 8.331282 7.193488 7.181988 5.942713 6.210067 4.751323 3.955142 2.158009 1.095035 7.536955 7.174647 8.189277 6.261135 5.862110 6.551680 6.491023 3.862619 5.132940 8.572385 9.166234 2.495908 3.062103 1.780144 1.758951 0.000000 2.0283837 0.4511940 0.3927496 -9.94303 -9.92471 -9.92434 -9.92273 -9.89064 -9.88960 -9.88491 -1.01703 -0.92781 -0.86040 -0.81816 -0.71613 -0.69761 -0.68948 -0.61149 -0.58007 -0.56132 -0.52466 -0.49696 -0.48091 -0.43813 -0.43594 -0.42793 -0.41699 -0.40520 -0.38646 -0.38215 -0.36870 -0.36222 -0.35185 -0.34622 -0.33902 -0.32164 -0.30994 -0.30817 -0.29314 -0.28961 -0.27807 -0.24015 -0.21421 -0.19343 -0.18121 0.01356 0.06423 0.07288 0.09508 0.10132 0.10288 0.11129 0.11715 0.12227 0.13025 0.14056 0.14637 0.15431 0.16418 0.17330 0.17426 0.17945 0.18376 0.19192 0.19540 0.19899 0.20156 0.20824 0.22250 0.23170 0.24117 0.24873 0.25947 0.26869 0.27476 0.27931 0.29519 0.30197 0.30316 0.31169 0.31844 0.32960 0.34954 0.36111 0.37603 0.38880 0.39474 0.43727 0.44755 0.45064 0.46329 0.47409 0.49685 0.49856 0.50104 0.50638 0.52068 0.54599 0.60691 0.62681 0.66437 0.70178 0.72023 0.75615 0.78428 0.79866 0.82845 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-0.65899 -0.47848 0.50399 0.37124 0.05314 0.40904 0.56861 -0.95130 -1.73720 0.70270 -0.56687 -0.57794 0.28130 -0.10338 -0.20261 0.03204 0.03634 0.00201 0.29634 0.11747 0.07408 -0.00021 0.00789 0.01148 0.02280 0.11504 -0.03450 -0.03666 -0.08517 -0.00721 0.00590 -0.13978 -0.00137 0.00134 0.00462 -0.01014 0.00022 -0.00186 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13223 0.85946 0.94077 0.86867 1.01659 1.17682 1.28092 0.18051 0.36216 0.45974 1.13244 0.85927 0.96736 0.84215 1.25774 1.07625 1.08087 0.41595 0.25894 0.39291 1.15911 0.83120 0.81493 0.67711 0.95348 0.96499 1.18238 0.09545 0.07783 0.38089 1.15942 0.83092 0.84481 0.81695 0.94427 0.94556 1.16930 0.19891 0.13741 0.49317 1.17433 0.81418 0.73140 0.54271 0.83560 0.88237 0.88336 0.07095 0.07232 0.09154 1.17425 0.81417 0.72694 0.60545 0.88580 0.88447 0.91330 0.10816 0.11008 0.18521 1.17425 0.81417 0.72693 0.60369 0.86896 0.89258 0.92155 0.07162 0.14390 0.19138 1.17425 0.81423 0.73119 0.62500 0.83876 0.88117 0.94227 0.07816 0.13718 0.19596 1.17425 0.81424 0.73142 0.62756 0.93157 0.81108 0.91832 0.12921 0.10846 0.16890 1.17441 0.81439 0.79652 0.11265 0.85485 0.84293 0.81119 0.06766 0.08979 0.14535 1.17434 0.81426 0.74987 0.56621 0.70665 0.94152 0.96711 0.01987 0.08620 0.18770 1.17419 0.81433 0.72717 0.67055 0.91511 0.88535 0.93600 0.18982 0.14504 0.22896 0.52562 0.27933 0.51221 0.25229 0.51783 0.28832 0.51797 0.28977 0.51229 0.25445 0.51980 0.27048 0.51197 0.22533 0.51405 0.22648 0.51975 0.27479 0.51172 0.23803 0.51155 0.23746 0.51834 0.26090 0.51819 0.25967 0.51195 0.27344 0.51296 0.26032 0.51303 0.26112 -1.7250 -2.1916 -1.9860 3.4239 -58.3743 -76.4702 -75.3597 -5.5025 6.3598 0.4533 11.6938 -6.4022 -5.2916 -5.5025 6.3598 0.4533 -6.4398 -6.5896 -5.0731 -20.6527 -7.6074 -14.9461 14.9333 6.2212 -4.5843 -9.2802 -2470.7821 -643.9807 -203.0462 26.3991 65.7840 11.2644 -3.5041 17.8780 4.9736 -585.1957 -566.6278 -141.3713 15.8112 -1.9503 -5.1014 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 0 156.09779999999995 AuxInfo=1/0/N:12,11,6,7,8,9,5,10,4,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:28OO1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s1s2s3;s1;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s4;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351561 0.000000 2.308777 2.350723 0.000000 6.156190 6.234490 4.268954 0.000000 4.951531 5.028792 2.919982 1.475271 0.000000 4.665759 4.052811 2.486329 2.472490 1.545640 0.000000 3.948519 4.700820 2.485948 2.472387 1.545971 2.522404 0.000000 3.694917 2.849673 1.478734 3.842652 2.548262 1.543798 2.951361 0.000000 2.737047 3.708656 1.478256 3.845054 2.551458 2.953906 1.545203 2.510530 0.000000 1.413138 1.263204 1.379178 5.497622 4.234613 3.601052 3.645623 2.466405 2.529154 0.000000 1.489635 2.732140 3.660413 7.540983 6.378882 5.941570 5.393279 4.906114 4.226542 2.441651 0.000000 2.416719 4.227986 4.719978 8.292296 7.200145 7.027313 5.981620 6.106860 4.871449 3.722001 1.525790 0.000000 5.339000 5.421137 3.239362 2.174752 1.122300 2.164333 2.164647 2.759036 2.762958 4.617328 6.798671 7.607006 0.000000 4.639081 3.991268 2.798085 2.669847 2.166941 1.105818 2.780675 2.187333 3.356765 3.637025 5.792264 6.872856 3.077691 0.000000 5.661310 4.748076 3.434208 2.750165 2.192201 1.108632 3.493333 2.173978 3.957587 4.491375 6.888175 8.046145 2.506687 1.788082 0.000000 4.625638 5.686096 3.434087 2.749756 2.192654 3.493436 1.108768 3.954992 2.175448 4.553300 6.060612 6.424981 2.507373 3.797975 4.350819 0.000000 3.901202 4.662868 2.798706 2.666735 2.165113 2.778644 1.106055 3.354690 2.189021 3.683652 5.217065 5.775220 3.076562 2.578261 3.795633 1.788608 0.000000 4.262479 3.509165 2.118610 4.202126 2.846975 2.186790 3.402243 1.111257 2.829556 3.125932 5.487071 6.639819 2.595805 3.102597 2.480087 4.227439 4.070941 0.000000 3.891463 2.349636 2.095919 4.660668 3.513121 2.200909 3.924467 1.101341 3.423664 2.496590 4.844122 6.207770 3.793000 2.508292 2.559180 4.976137 4.133719 1.790342 0.000000 2.224168 3.877375 2.104814 4.656405 3.511068 3.927526 2.195797 3.429361 1.098798 2.614778 3.638295 4.003654 3.790408 4.137957 4.978813 2.549605 2.507744 3.810789 4.194695 0.000000 3.401754 4.285909 2.117264 4.199845 2.845022 3.400458 2.184430 2.825743 1.111618 3.180331 4.845045 5.437515 2.594455 4.069419 4.225486 2.478607 3.101806 2.692787 3.804176 1.788226 0.000000 6.607604 6.980349 4.878368 1.025539 2.113868 3.399692 2.700502 4.643498 4.164055 6.123401 8.020806 8.616368 2.561682 3.614895 3.721527 2.547779 2.947731 4.915108 5.544164 4.857430 4.425523 0.000000 6.907275 6.692318 4.872821 1.025563 2.113558 2.691218 3.398738 4.155363 4.645191 6.097747 8.268246 9.123456 2.569020 2.935098 2.539204 3.725310 3.605594 4.425825 4.854819 5.539369 4.916093 1.699667 0.000000 2.119229 2.680193 3.972195 8.113007 6.849842 6.298272 6.009644 5.064387 4.700113 2.699471 1.104998 2.199186 7.142966 6.269265 7.150664 6.708909 5.974656 5.493210 4.881675 4.247410 5.136988 8.643795 8.772860 0.000000 2.120120 2.653284 3.961847 7.608176 6.561363 5.959925 5.667594 5.055536 4.706463 2.685353 1.104894 2.198823 7.121346 5.624658 6.873305 6.432910 5.308606 5.796179 4.831336 4.218898 5.473997 8.159872 8.287648 1.787975 0.000000 3.389990 4.859173 5.693459 9.326066 8.245207 7.982971 7.055574 7.023422 5.951235 4.578146 2.166016 1.105378 8.668931 7.776391 8.976634 7.518516 6.800215 7.566972 7.008883 5.105631 6.509487 9.675334 10.139357 2.546839 2.547212 0.000000 2.672455 4.650871 4.829947 7.941222 6.993859 6.950066 5.670122 6.249323 4.791054 4.002188 2.179150 1.103636 7.506584 6.692313 8.017040 6.034375 5.319180 6.880007 6.442354 3.839988 5.485185 8.193075 8.822106 3.113694 2.547244 1.790730 0.000000 2.671193 4.667013 4.837886 8.425675 7.264498 7.242214 6.011078 6.256220 4.783415 4.011681 2.179796 1.103646 7.525960 7.242917 8.256041 6.326368 5.983677 6.626020 6.480438 3.869522 5.146885 8.674412 9.279102 2.549422 3.113857 1.790836 1.790628 0.000000 1.9974368 0.4434142 0.3855264 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 5460 NPrTT= 27328 LenC2= 5088 LenP2D= 17286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.98D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -573.351164931160 -573.328279925296 0.022885005864 -573.569948977824 -0.241669052528 -573.529211353282 0.040737624542 -573.639205055592 -0.109993702310 -573.667686432720 -0.028481377127 -573.667968546165 -0.000282113445 -573.667994869044 -0.000026322879 -573.667996829293 -0.000001960250 -573.668129172834 -0.000132343541 -573.668129448753 -0.000000275919 -573.668129441403 0.000000007350 -573.668129508164 -0.000000066760 -573.668129512459 -0.000000004295 -573.668129512768 -0.000000000309 -573.668129512855 -0.000000000086 -573.668129512846 0.000000000009 -573.668129513 17 5.715708622290e+02 -2.853087230790e+03 9.510731339504e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.78667399e-01 -8.62224165e-01 -7.81371285e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012144393 -0.030192012 -0.009186587 0.013822371 0.044557916 0.012827775 0.020874454 -0.004394834 0.009110335 -0.007744303 -0.003472741 0.008564919 0.005464885 0.000589038 0.006010154 0.000812973 -0.003510026 -0.000080771 -0.001105667 0.002761422 0.000423643 0.001495777 0.004345730 -0.000709057 0.002299333 -0.001444403 -0.001361375 -0.037942075 -0.016541188 -0.012471678 0.023760697 0.003491576 0.006321349 -0.006384101 -0.007614508 -0.003042608 0.004507649 0.003927288 -0.016862468 -0.000182484 -0.002863679 0.005040223 -0.005650269 0.005191948 -0.001376530 -0.002737880 -0.006663562 -0.003278908 -0.001231236 0.000840195 0.005851435 -0.005104486 0.003276477 -0.009184774 0.006594185 0.001747296 0.001116037 0.006312544 0.001615801 0.001365090 -0.004059620 -0.002204251 -0.010145382 -0.002359601 -0.013076981 0.001570077 -0.008011210 0.009192323 0.005345173 0.001808208 0.007920640 -0.001368185 0.000327420 0.006630735 0.004799581 0.005957406 0.002004653 0.001837645 -0.001064477 -0.004204640 0.005197051 0.001683901 -0.001910212 -0.006312164 0.044557916 0.009974982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.678480370786 -573.678513702566 -0.000033331780 -573.678512433131 0.000001269435 -573.678638586030 -0.000126152899 -573.678638821442 -0.000000235412 -573.678638799832 0.000000021610 -573.678638952445 -0.000000152613 -573.678638971974 -0.000000019529 -573.678638972299 -0.000000000326 -573.678638972383 -0.000000000084 -573.678638972401 -0.000000000018 -573.678638972 11 5.708902720704e+02 -2.837854187385e+03 9.439831131771e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 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 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 -18.785332 -18.727521 -14.024459 -13.972992 -10.026815 -9.945471 -9.931097 -9.929380 -9.927360 -9.895065 -9.894128 -9.889079 -0.989704 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1.043697 1.056341 1.068693 1.071615 1.089663 1.091150 1.120882 1.154244 1.163619 1.170312 1.182231 1.236796 1.281698 1.288811 1.310991 1.447450 1.476610 1.483983 1.681953 1.738799 22.378121 22.478464 22.505373 22.578162 22.601566 22.624676 22.657636 22.677849 31.488297 31.515607 41.530185 41.565524 29.116327 29.117804 22.046347 22.049287 15.959286 15.960017 15.960877 15.958261 15.958192 15.956785 15.956787 15.956614 2.400297 2.733132 1.957167 1.758447 1.573982 1.479539 1.547900 1.701379 1.448631 1.562118 1.434738 1.424116 1.414733 1.323375 1.249266 1.148811 1.295937 1.122119 1.328744 1.879749 1.349703 1.341128 1.478444 1.307383 1.392810 1.409414 1.143442 1.300221 1.778926 1.304117 1.584337 2.254581 2.444567 1.942680 1.632618 2.344710 2.155224 1.239864 1.298836 1.358713 1.254088 1.263872 1.170073 1.300280 1.365536 1.109650 1.358060 1.226129 1.325088 1.500109 1.074842 1.377414 1.488900 1.325145 1.389445 1.227104 1.266185 1.551123 1.351060 1.191019 2.051121 1.437902 1.598027 1.585279 1.435323 1.432822 1.242530 1.516994 1.460808 1.466607 1.639593 1.782445 1.957682 1.304654 1.875976 1.952855 2.110874 2.657599 2.617095 2.015247 2.332055 2.209232 2.596667 2.157908 2.040269 2.336760 2.801465 2.087256 2.373628 1.924106 2.252099 2.021051 2.501476 2.302209 2.447253 2.562989 2.594240 2.804053 2.863222 2.684812 2.930330 2.834679 2.974254 3.088595 3.031631 2.861255 3.073063 2.823410 2.843364 2.730696 2.885358 2.499094 2.645373 2.595815 2.762665 2.769681 2.755404 2.777936 2.752068 2.698892 2.721194 2.963569 3.156127 3.268861 2.909350 3.890482 5.144590 5.338401 57.394512 57.415410 57.406872 57.411957 57.397830 57.381894 57.369106 57.389748 80.072758 80.073053 105.848211 105.843144 5.708902720704D+02 PT1032.099S 2017-07-25T03:52:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.277862 -0.283888 -0.137358 -0.540723 -0.098762 -0.407831 -0.409026 -0.418160 -0.415004 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0.64340 0.71375 0.72597 0.76303 0.78901 0.79749 0.82490 0.83878 0.85724 0.86589 0.88375 0.89812 0.91510 0.93865 0.95126 0.96504 0.98514 1.00990 1.04370 1.05634 1.06869 1.07161 1.08966 1.09115 1.12088 1.15424 1.16362 1.17031 1.18223 1.23680 1.28170 1.28881 1.31099 1.44745 1.47661 1.48398 1.68195 1.73880 22.37812 22.47846 22.50537 22.57816 22.60157 22.62468 22.65764 22.67785 31.48830 31.51561 41.53019 41.56552 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 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 -18.78533 -18.72752 -14.02446 -13.97299 -10.02681 -9.94547 -9.93110 -9.92938 -9.92736 -9.89507 -9.89413 -9.88908 -0.98970 -0.90736 -0.85775 -0.80449 -0.70998 -0.69322 -0.68329 -0.60810 -0.57844 -0.55559 -0.52192 -0.48888 -0.47322 -0.43757 -0.42789 -0.42523 -0.41534 -0.40222 -0.38275 -0.37785 -0.36585 -0.35435 -0.34621 -0.34464 -0.33562 -0.32210 -0.31018 -0.30676 -0.29536 -0.28816 -0.27779 -0.23515 -0.21085 -0.19700 -0.17720 0.00706 0.05795 0.06420 0.09455 0.09647 0.09907 0.10865 0.11411 0.11724 0.12341 0.13243 0.14150 0.14780 0.15364 0.16840 0.16952 0.17475 0.17666 0.18749 0.19402 0.19618 0.19830 0.20328 0.21587 0.22433 0.22797 0.24773 0.25097 0.26368 0.27388 0.27676 0.29716 0.29913 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2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 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 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0.13405 0.84495 0.83011 0.79987 0.05811 0.08048 0.15248 1.17444 0.81423 0.75050 0.59200 0.68404 0.93131 0.95694 0.02988 0.08603 0.18826 1.17422 0.81436 0.72617 0.68101 0.90864 0.87805 0.93188 0.19030 0.14339 0.23006 0.51577 0.30631 0.50940 0.26090 0.51301 0.29657 0.51311 0.29746 0.50932 0.26334 0.51330 0.27796 0.50848 0.23020 0.51071 0.22761 0.51317 0.28271 0.50291 0.23523 0.50272 0.23426 0.51371 0.26233 0.51340 0.26068 0.50763 0.28229 0.50912 0.26410 0.50916 0.26435 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.318152 -0.310449 -0.132881 -0.600252 -0.038355 -0.399288 -0.399686 -0.410187 -0.407415 0.313627 -0.207640 -0.678087 0.177912 0.229705 0.190415 0.189425 0.227332 0.208736 0.261324 0.261679 0.204120 0.261865 0.263022 0.223952 0.225923 0.210075 0.226782 0.226496 0.00000 -7.60346241e-01 -8.94568869e-01 -6.34072877e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9326 -2.2738 -1.6117 3.3915 -57.8312 -76.4105 -74.9268 -5.1205 4.4290 -0.1510 11.8916 -6.6877 -5.2039 -5.1205 4.4290 -0.1510 -6.1615 -7.8663 -2.7486 -21.7863 -8.7790 -4.7978 12.0538 5.4655 -3.9448 -7.4520 -2504.3065 -655.9666 -201.4151 31.9159 20.3981 15.8666 -7.9636 11.6611 1.9279 -587.1172 -564.9477 -142.5201 7.3446 -5.0649 -3.1139 0 -573.678639 9.266E-9 8.882E-5 8.8411379,-4.9721424,-3.8689955,-3.8069796,3.2928182,-0.1122421 C01 [X(C8H16N2O2)] -0.7603462 -0.8945689 -0.6340729 @ 0.000186670 0.000295321 0.000067233 0.000000656 0.000087144 0.000022687 -0.000141820 -0.000047509 0.000125761 -0.000054545 -0.000029976 0.000020422 -0.000009606 -0.000011009 0.000123254 -0.000044176 -0.000041440 -0.000005916 -0.000035919 0.000040544 -0.000030819 0.000204169 -0.000112468 0.000006002 0.000040416 0.000055469 -0.000002064 0.000133460 -0.000201572 -0.000014705 -0.000433023 -0.000152720 -0.000096063 0.000080628 -0.000068882 0.000008962 0.000033801 0.000032475 -0.000141303 0.000001514 -0.000041408 0.000053615 -0.000046866 0.000044629 0.000000140 -0.000013795 -0.000063618 -0.000043147 -0.000005420 0.000004845 0.000040395 -0.000051699 0.000071590 -0.000092355 0.000024106 0.000052948 0.000020012 0.000025444 -0.000004527 -0.000008228 -0.000030678 -0.000003658 -0.000111781 -0.000001947 -0.000065504 -0.000005304 -0.000026953 0.000039991 0.000030995 0.000086609 0.000071970 -0.000008796 0.000054609 0.000062310 0.000062816 0.000049545 0.000024240 0.000011415 -0.000024739 -0.000032255 0.000026498 -0.000000441 -0.000006930 -0.000059728 156.09779999999995 AuxInfo=1/0/N:12,11,6,7,8,9,5,10,4,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:28OO1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s1s2s3;s1;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s4;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000100867 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:12,11,6,7,8,9,5,10,4,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:28OO1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s1s2s3;s1;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s4;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9760.inp" -scrdir="/scratch/" chk=000100867-Freq.chk nprocshared=4 mem=3GB #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 000100867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000430 0.000090 0.026003 0.009186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.265988e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.3021586060 152 352 152 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,11,6,7,8,9,5,10,4,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:28OO1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s1s2s3;s1;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s4;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351561 0.000000 2.308777 2.350723 0.000000 6.156190 6.234490 4.268954 0.000000 4.951531 5.028792 2.919982 1.475271 0.000000 4.665759 4.052811 2.486329 2.472490 1.545640 0.000000 3.948519 4.700821 2.485948 2.472387 1.545971 2.522404 0.000000 3.694917 2.849673 1.478734 3.842652 2.548261 1.543798 2.951361 0.000000 2.737047 3.708656 1.478257 3.845054 2.551458 2.953906 1.545203 2.510530 0.000000 1.413139 1.263204 1.379178 5.497622 4.234613 3.601052 3.645623 2.466405 2.529154 0.000000 1.489635 2.732140 3.660413 7.540983 6.378881 5.941571 5.393279 4.906114 4.226542 2.441652 0.000000 2.416718 4.227986 4.719978 8.292296 7.200144 7.027313 5.981620 6.106860 4.871449 3.722001 1.525789 0.000000 5.339000 5.421137 3.239362 2.174753 1.122301 2.164333 2.164648 2.759035 2.762957 4.617327 6.798671 7.607005 0.000000 4.639081 3.991268 2.798085 2.669848 2.166941 1.105819 2.780676 2.187334 3.356765 3.637024 5.792264 6.872856 3.077691 0.000000 5.661310 4.748076 3.434208 2.750165 2.192201 1.108632 3.493333 2.173979 3.957587 4.491375 6.888175 8.046145 2.506687 1.788082 0.000000 4.625638 5.686096 3.434087 2.749755 2.192654 3.493436 1.108768 3.954992 2.175449 4.553301 6.060613 6.424981 2.507373 3.797976 4.350818 0.000000 3.901202 4.662868 2.798705 2.666735 2.165112 2.778644 1.106055 3.354690 2.189020 3.683651 5.217065 5.775219 3.076562 2.578261 3.795632 1.788607 0.000000 4.262479 3.509165 2.118611 4.202126 2.846975 2.186790 3.402243 1.111257 2.829557 3.125932 5.487071 6.639819 2.595804 3.102597 2.480087 4.227439 4.070940 0.000000 3.891463 2.349636 2.095918 4.660668 3.513121 2.200909 3.924467 1.101341 3.423665 2.496589 4.844122 6.207770 3.793000 2.508292 2.559181 4.976137 4.133718 1.790341 0.000000 2.224169 3.877376 2.104815 4.656404 3.511068 3.927525 2.195797 3.429361 1.098798 2.614779 3.638295 4.003654 3.790408 4.137958 4.978812 2.549605 2.507743 3.810789 4.194695 0.000000 3.401755 4.285910 2.117264 4.199844 2.845022 3.400458 2.184430 2.825743 1.111618 3.180331 4.845045 5.437515 2.594455 4.069419 4.225486 2.478607 3.101806 2.692787 3.804176 1.788226 0.000000 6.607603 6.980349 4.878368 1.025539 2.113868 3.399692 2.700502 4.643498 4.164055 6.123401 8.020806 8.616368 2.561683 3.614895 3.721526 2.547778 2.947731 4.915107 5.544164 4.857429 4.425522 0.000000 6.907274 6.692318 4.872821 1.025563 2.113557 2.691218 3.398738 4.155362 4.645190 6.097747 8.268245 9.123456 2.569020 2.935098 2.539203 3.725309 3.605593 4.425824 4.854819 5.539369 4.916092 1.699667 0.000000 2.119230 2.680193 3.972195 8.113006 6.849842 6.298272 6.009644 5.064388 4.700113 2.699471 1.104998 2.199186 7.142966 6.269265 7.150664 6.708910 5.974655 5.493210 4.881675 4.247411 5.136989 8.643795 8.772860 0.000000 2.120120 2.653284 3.961847 7.608176 6.561362 5.959925 5.667594 5.055536 4.706463 2.685353 1.104894 2.198823 7.121346 5.624657 6.873305 6.432910 5.308606 5.796179 4.831336 4.218898 5.473997 8.159872 8.287648 1.787975 0.000000 3.389990 4.859173 5.693459 9.326065 8.245206 7.982970 7.055573 7.023421 5.951234 4.578146 2.166016 1.105378 8.668931 7.776390 8.976634 7.518516 6.800214 7.566972 7.008883 5.105631 6.509487 9.675333 10.139356 2.546839 2.547212 0.000000 2.672455 4.650872 4.829947 7.941222 6.993859 6.950066 5.670122 6.249323 4.791054 4.002189 2.179150 1.103636 7.506584 6.692313 8.017040 6.034376 5.319180 6.880007 6.442355 3.839988 5.485186 8.193075 8.822106 3.113695 2.547245 1.790730 0.000000 2.671193 4.667014 4.837885 8.425675 7.264498 7.242214 6.011077 6.256220 4.783414 4.011681 2.179796 1.103646 7.525959 7.242916 8.256041 6.326368 5.983676 6.626020 6.480438 3.869522 5.146885 8.674411 9.279101 2.549423 3.113857 1.790837 1.790628 0.000000 C8H16N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:12,11,6,7,8,9,5,10,4,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:28OO1NNCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s3s6;s3s7;s1s2s3;s1;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s4;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9974364 0.4434142 0.3855264 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= 5460 NPrTT= 27328 LenC2= 5088 LenP2D= 17286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.98D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -573.373750520764 -573.311724790299 0.062025730465 -573.562146145064 -0.250421354765 -573.512580870412 0.049565274652 -573.642905495704 -0.130324625292 -573.678086920723 -0.035181425019 -573.678413174717 -0.000326253994 -573.678523083856 -0.000109909139 -573.678525603343 -0.000002519487 -573.678627249870 -0.000101646527 -573.678627510340 -0.000000260470 -573.678627488731 0.000000021609 -573.678627562673 -0.000000073943 -573.678627577296 -0.000000014622 -573.678627577566 -0.000000000271 -573.678627577592 -0.000000000026 -573.678627577590 0.000000000002 -573.678627578 17 5.708903280503e+02 -2.837854221316e+03 9.439831070817e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409927. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 1.24D+02 6.25D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 4.02D+01 2.59D+00. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 1.02D-01 3.07D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 2.74D-05 4.54D-04. 38 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 1.75D-09 4.98D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 1.11D-13 3.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 377 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.780 -0.642 103.561 2.192 -2.461 81.059 186.292 -9.038 178.268 9.368 -10.563 136.530 (Enter /mnt/data/applications/G09/g09/l716.exe) PT993.300S 2017-07-25T03:57:25.000+02:00 -18.78533 -18.72752 -14.02446 -13.97299 -10.02681 -9.94547 -9.93110 -9.92938 -9.92736 -9.89506 -9.89413 -9.88908 -0.98970 -0.90736 -0.85775 -0.80449 -0.70998 -0.69322 -0.68329 -0.60810 -0.57844 -0.55559 -0.52192 -0.48888 -0.47322 -0.43757 -0.42789 -0.42523 -0.41534 -0.40222 -0.38275 -0.37785 -0.36585 -0.35435 -0.34621 -0.34464 -0.33562 -0.32210 -0.31018 -0.30676 -0.29536 -0.28816 -0.27779 -0.23514 -0.21085 -0.19700 -0.17720 0.00706 0.05795 0.06420 0.09456 0.09647 0.09907 0.10865 0.11411 0.11724 0.12341 0.13243 0.14149 0.14780 0.15364 0.16840 0.16952 0.17475 0.17666 0.18749 0.19402 0.19618 0.19830 0.20328 0.21587 0.22433 0.22797 0.24773 0.25097 0.26368 0.27387 0.27676 0.29716 0.29913 0.30100 0.30803 0.31135 0.32529 0.34676 0.35784 0.36951 0.38184 0.38450 0.42777 0.43846 0.44736 0.45671 0.46569 0.48452 0.48634 0.49488 0.49970 0.52279 0.53194 0.61312 0.61662 0.64341 0.71375 0.72597 0.76303 0.78901 0.79748 0.82490 0.83878 0.85724 0.86589 0.88376 0.89811 0.91510 0.93865 0.95126 0.96504 0.98514 1.00990 1.04370 1.05634 1.06869 1.07162 1.08966 1.09115 1.12088 1.15424 1.16362 1.17031 1.18223 1.23680 1.28170 1.28881 1.31099 1.44745 1.47661 1.48398 1.68196 1.73880 22.37812 22.47846 22.50537 22.57816 22.60157 22.62468 22.65764 22.67785 31.48830 31.51561 41.53019 41.56552 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.318170 -0.310451 -0.132871 -0.600243 -0.038348 -0.399314 -0.399691 -0.410152 -0.407382 0.313633 -0.207606 -0.678094 0.177898 0.229707 0.190419 0.189422 0.227326 0.208716 0.261323 0.261676 0.204107 0.261863 0.263022 0.223945 0.225911 0.210076 0.226782 0.226496 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.318170 -0.310451 -0.132871 -0.075359 0.139551 0.020812 0.017057 0.059887 0.058401 0.313633 0.242249 -0.014740 0.00000 7.50992211e-01 -9.14185515e-01 6.17014981e-01 1.37780102e+02 -6.42150825e-01 1.03561107e+02 2.19205927e+00 -2.46148474e+00 8.10594035e+01 -18.2895 0.0009 0.0010 0.0011 9.8571 10.8276 34.6596 44.9452 96.8509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4891 44.7634 96.8368 109.8971 118.6192 178.7940 195.1959 242.5416 250.3549 296.1116 301.9580 330.7904 338.1288 359.9520 455.6868 472.6598 496.1667 549.7930 601.9596 639.3225 691.7009 765.1754 800.3654 805.7625 812.7076 848.6418 921.6837 968.6662 970.1651 988.7365 1035.2071 1045.2803 1061.5231 1108.2526 1115.4875 1124.5093 1138.6952 1145.4029 1155.6056 1205.5400 1238.7443 1246.6254 1252.1477 1268.6808 1297.8133 1312.4597 1338.2845 1346.2188 1362.5524 1372.7036 1379.6020 1397.6059 1415.7200 1452.7406 1463.4290 1466.1353 1473.2291 1476.6254 1477.7900 1491.1367 1635.6161 1638.9885 2826.7480 2948.5520 2953.1469 2983.4934 2986.9119 2993.8688 3009.6365 3053.0622 3058.7716 3066.7257 3090.5204 3092.6385 3104.7878 3116.4993 3443.9442 3572.0300 3.9181 2.1752 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