Gaussian 09 GINC-KIMIK2021 CBGUSER 000178513 EM64L-G09RevD.01 13-Sep-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 122.0584 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,1,2,3/E:(8,9)/CRV:8.1,9.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s5;s6;s7;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3468.inp" -scrdir="/scratch/" chk=000178513.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 6 20 4 4 5 6 7 10 8 11 9 12 13 14 15 16 17 18 19 1.4262 0.9724 1.2384 1.2385 1.4837 1.5353 1.5322 1.0971 1.526 1.0978 1.525 1.0974 1.097 1.0957 1.0935 1.0957 1.0951 1.0948 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 3 4 4 4 6 6 7 1 1 1 5 5 8 5 5 5 9 9 12 6 6 6 14 14 15 7 7 7 17 17 18 1 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 20 3 5 5 6 7 10 7 10 10 5 8 11 8 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 107.7035 125.6301 117.2929 117.0697 108.5009 107.5103 107.9647 112.9948 110.26 109.4471 110.4355 109.3984 105.9232 113.6173 109.4795 107.6654 112.9789 111.1227 108.9905 108.7445 108.3821 106.3753 110.3862 112.588 110.5868 107.8441 106.4717 108.7362 109.7448 111.0702 112.2133 107.8075 107.2139 108.6201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 2 2 2 3 3 3 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 1 1 1 5 5 5 11 11 11 5 5 5 12 12 12 13 13 13 1 1 1 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 6 6 6 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 5 8 11 6 7 10 6 7 10 1 8 11 1 8 11 1 8 11 9 12 13 9 12 13 9 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 177.1897 -57.0452 58.7413 -118.6443 118.8406 0.8516 60.427 -62.0881 179.9229 179.0232 55.6725 -64.7232 -61.8555 174.7939 54.3982 60.9759 -62.3748 177.2296 -55.4304 67.1175 -175.9731 -175.123 -52.5751 64.3343 61.5947 -175.8575 -58.9481 51.7997 172.3746 -65.7623 175.7153 -63.7098 58.1532 -62.8706 57.7042 179.5673 -172.6111 -53.501 68.2972 63.5232 -177.3666 -55.5684 -51.7221 67.3881 -170.8137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2850 LenP2D= 10332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.87D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00227 0.00385 0.00421 0.00476 0.00594 0.03531 0.04091 0.04449 0.04790 0.04826 0.05323 0.05444 0.05530 0.05605 0.05634 0.05769 0.06360 0.07900 0.08388 0.12208 0.15684 0.15929 0.16000 0.16017 0.16024 0.16078 0.16766 0.16899 0.17260 0.17989 0.21534 0.22327 0.25013 0.25869 0.28793 0.29570 0.29770 0.30081 0.33524 0.33926 0.34002 0.34074 0.34118 0.34201 0.34247 0.34310 0.34356 0.34536 0.35060 0.41885 0.52936 0.72361 0.87540 RFO step: Lambda=-1.26077312D-07. 1 2 3 0.00204735 0.00000399 0.00000000 0.00000382 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.79056 1.87066 2.43099 2.43626 2.89529 2.93299 2.91596 2.08512 2.90509 2.09772 2.91429 2.09118 2.08653 2.09112 2.08694 2.08718 2.08696 2.08936 2.08864 1.89954 2.17554 2.06157 2.04608 1.88953 1.90969 1.83325 1.97320 1.91091 1.94132 1.79741 1.94555 1.92146 1.98245 1.89159 1.92133 1.98036 1.89380 1.84936 1.92869 1.93200 1.87507 1.92475 1.94577 1.93433 1.86820 1.89233 1.89641 1.92377 1.94271 1.95369 1.88128 1.87680 1.88274 -2.97090 -0.83922 1.29821 -2.08140 2.04432 -0.04115 1.06032 -1.09715 3.10056 3.08702 0.98039 -1.16074 -1.07744 3.09912 0.95799 1.09751 -1.00911 3.13294 -1.10731 1.04349 3.05252 3.06857 -1.06382 0.94521 0.91026 3.06106 -1.21310 1.08792 -3.12248 -1.00769 3.10894 -1.10146 1.01333 -1.04958 1.02320 3.13799 -3.09403 -1.00748 1.10112 1.05763 -3.13901 -1.03041 -1.01750 1.06905 -3.10553 -0.00009 -0.00004 0.00007 0.00008 -0.00006 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00001 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00040 -0.00002 0.00018 0.00008 -0.00007 0.00040 -0.00006 -0.00002 0.00007 0.00001 -0.00005 -0.00003 0.00004 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00046 -0.00010 0.00006 0.00003 -0.00008 0.00015 -0.00013 0.00009 -0.00004 -0.00002 0.00036 0.00020 0.00020 -0.00025 -0.00020 -0.00028 0.00015 0.00008 -0.00023 -0.00017 0.00022 -0.00007 -0.00005 -0.00030 0.00020 0.00005 0.00009 0.00002 -0.00011 0.00011 -0.00016 0.00004 0.00010 0.00004 0.00225 0.00228 0.00221 0.00107 0.00091 0.00093 0.00069 0.00053 0.00054 -0.00038 -0.00073 -0.00006 -0.00019 -0.00053 0.00014 -0.00017 -0.00052 0.00015 0.00172 0.00167 0.00151 0.00165 0.00161 0.00145 0.00165 0.00160 0.00144 -0.00139 -0.00155 -0.00160 -0.00095 -0.00111 -0.00116 -0.00159 -0.00175 -0.00180 0.00350 0.00355 0.00356 0.00341 0.00345 0.00347 0.00347 0.00351 0.00353 -0.00020 -0.00006 -0.00001 0.00003 -0.00018 -0.00019 -0.00008 0.00004 0.00000 0.00003 0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00010 0.00009 -0.00009 0.00000 -0.00029 0.00019 0.00022 -0.00021 -0.00012 0.00023 -0.00024 0.00039 0.00000 -0.00018 -0.00014 0.00013 -0.00011 -0.00007 0.00026 -0.00001 -0.00002 -0.00004 -0.00004 0.00011 0.00007 -0.00007 -0.00006 -0.00003 0.00011 0.00003 -0.00001 -0.00008 -0.00003 -0.00003 0.00177 0.00162 0.00205 0.00118 0.00150 0.00101 0.00114 0.00146 0.00097 -0.00015 -0.00038 -0.00033 -0.00025 -0.00048 -0.00043 -0.00019 -0.00042 -0.00037 -0.00141 -0.00156 -0.00150 -0.00104 -0.00118 -0.00113 -0.00090 -0.00104 -0.00099 0.00035 0.00032 0.00041 0.00020 0.00017 0.00025 0.00000 -0.00004 0.00005 0.00168 0.00167 0.00165 0.00186 0.00185 0.00183 0.00192 0.00191 0.00189 -0.00061 -0.00008 0.00017 0.00011 -0.00026 0.00021 -0.00015 0.00002 0.00007 0.00004 -0.00003 0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00036 -0.00001 -0.00002 0.00003 -0.00037 0.00034 0.00009 -0.00011 -0.00016 0.00022 0.00013 0.00059 0.00020 -0.00043 -0.00034 -0.00015 0.00004 0.00001 0.00003 -0.00018 0.00020 -0.00011 -0.00008 -0.00019 0.00027 -0.00002 0.00003 -0.00002 -0.00001 0.00014 -0.00017 -0.00004 0.00006 0.00001 0.00402 0.00390 0.00426 0.00225 0.00242 0.00193 0.00183 0.00199 0.00151 -0.00054 -0.00111 -0.00039 -0.00044 -0.00101 -0.00029 -0.00036 -0.00094 -0.00022 0.00031 0.00012 0.00001 0.00062 0.00042 0.00032 0.00075 0.00056 0.00046 -0.00104 -0.00123 -0.00119 -0.00075 -0.00095 -0.00091 -0.00160 -0.00179 -0.00175 0.00518 0.00521 0.00521 0.00527 0.00530 0.00530 0.00539 0.00543 0.00542 2.78995 1.87058 2.43116 2.43637 2.89503 2.93320 2.91582 2.08514 2.90516 2.09776 2.91427 2.09119 2.08656 2.09112 2.08696 2.08715 2.08693 2.08938 2.08864 1.89989 2.17553 2.06154 2.04611 1.88916 1.91003 1.83334 1.97308 1.91074 1.94154 1.79753 1.94614 1.92166 1.98202 1.89125 1.92118 1.98040 1.89382 1.84940 1.92851 1.93220 1.87496 1.92467 1.94558 1.93460 1.86818 1.89236 1.89640 1.92377 1.94285 1.95352 1.88124 1.87686 1.88275 -2.96688 -0.83532 1.30247 -2.07915 2.04674 -0.03922 1.06215 -1.09516 3.10207 3.08648 0.97928 -1.16113 -1.07788 3.09810 0.95770 1.09715 -1.01005 3.13272 -1.10700 1.04361 3.05253 3.06919 -1.06339 0.94553 0.91102 3.06162 -1.21264 1.08688 -3.12371 -1.00888 3.10819 -1.10240 1.01243 -1.05118 1.02141 3.13624 -3.08885 -1.00226 1.10633 1.06290 -3.13371 -1.02511 -1.01211 1.07448 -3.10011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000022 0.009264 0.002047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.805191e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 6 20 4 4 5 6 7 10 8 11 9 12 13 14 15 16 17 18 19 1.4767 0.9899 1.2864 1.2892 1.5321 1.5521 1.5431 1.1034 1.5373 1.1101 1.5422 1.1066 1.1041 1.1066 1.1044 1.1045 1.1044 1.1056 1.1053 -DE/DX = -0.0001|-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|-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 6 2 2 3 4 4 4 6 6 7 1 1 1 5 5 8 5 5 5 9 9 12 6 6 6 14 14 15 7 7 7 17 17 18 1 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 20 3 5 5 6 7 10 7 10 10 5 8 11 8 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 108.8355 124.6492 118.1191 117.2317 108.2623 109.4172 105.0374 113.056 109.487 111.2296 102.9838 111.4717 110.0914 113.586 108.3803 110.084 113.4663 108.5069 105.9608 110.5059 110.6956 107.4334 110.2802 111.4843 110.8291 107.0399 108.4228 108.6564 110.2241 111.3091 111.938 107.7894 107.5326 107.8728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 20 2 2 2 3 3 3 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 1 1 1 5 5 5 11 11 11 5 5 5 12 12 12 13 13 1 1 1 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 6 6 6 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 5 8 11 6 7 10 6 7 10 1 8 11 1 8 11 1 8 11 9 12 13 9 12 13 9 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 -170.2202 -48.0837 74.3819 -119.2553 117.1309 -2.358 60.7518 -62.862 177.6491 176.8731 56.1724 -66.5053 -61.7329 177.5664 54.8887 62.8827 -57.818 179.5043 -63.444 59.7876 174.8964 175.8161 -60.9523 54.1565 52.1542 175.3858 -69.5054 62.3331 -178.905 -57.7365 178.1292 -63.1089 58.0596 -60.1367 58.6252 179.7937 -177.2746 -57.7242 63.0896 60.5977 -179.8519 -59.0381 -58.2982 61.2522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.0584 AuxInfo=1/0/N:9,8,7,6,5,4,1,2,3/E:(8,9)/CRV:8.1,9.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s5;s6;s7;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.553011 0.000000 4.191006 2.203253 0.000000 3.714345 1.238381 1.238475 0.000000 2.433168 2.328072 2.325414 1.483686 0.000000 1.426179 3.363391 2.859153 2.450361 1.535337 0.000000 2.987274 3.348223 2.852056 2.432493 1.532222 2.557917 0.000000 2.410023 3.448421 3.380064 2.926944 2.561847 1.525966 3.925357 0.000000 4.419889 3.406857 3.365481 2.888620 2.549040 3.919330 1.524967 5.104854 0.000000 2.708166 2.390643 3.209134 2.099779 1.097108 2.174277 2.161179 2.839590 2.806004 0.000000 2.024417 3.836781 2.633994 2.726669 2.164853 1.097813 2.758781 2.133187 4.164064 3.076188 0.000000 3.284825 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13226 0.85955 0.93935 0.90725 1.03442 1.14835 1.28828 0.24342 0.40050 0.48463 1.13266 0.85889 0.98599 0.91810 1.07092 1.14722 1.10838 0.34331 0.32898 0.29034 1.13265 0.85889 0.98372 0.91824 1.12010 1.27631 0.93527 0.37565 0.41371 0.18703 1.15958 0.83062 0.90840 0.54998 0.98540 1.01508 0.95844 0.26421 0.18885 0.01750 1.17434 0.81392 0.74769 0.54377 0.86414 0.79052 0.95813 0.01583 0.00136 0.17714 1.17436 0.81412 0.74427 0.52872 0.84133 0.78807 0.94523 0.07278 0.02835 0.16047 1.17423 0.81425 0.72557 0.60976 0.87519 0.88590 0.92671 0.05164 0.16501 0.16850 1.17419 0.81428 0.72635 0.68098 0.90713 0.89967 0.93240 0.19786 0.16927 0.21699 1.17419 0.81435 0.72357 0.68628 0.87391 0.93399 0.92445 0.13068 0.22912 0.21229 0.51228 0.21044 0.52127 0.25615 0.51402 0.25759 0.51221 0.23897 0.51414 0.27626 0.51233 0.24690 0.51094 0.24971 0.51390 0.25806 0.51433 0.26314 0.51464 0.25217 0.49582 0.14911 2.6034 1.9246 0.3899 3.2610 -48.3016 -60.0709 -57.2363 -6.2965 3.0834 1.2853 6.9014 -4.8680 -2.0333 -6.2965 3.0834 1.2853 26.2495 -4.2671 -2.3656 0.0013 4.6842 11.1619 3.0739 2.9623 4.0681 4.3260 -763.4646 -561.6734 -173.2924 57.7773 20.4468 9.9831 -3.1253 -1.0147 0.7766 -242.4685 -179.1008 -130.3280 10.2470 0.6041 4.9086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:9,8,7,6,5,4,1,2,3/E:(8,9)/CRV:8.1,9.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s5;s6;s7;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.600976 0.000000 4.288387 2.280964 0.000000 3.735871 1.286423 1.289211 0.000000 2.370536 2.420769 2.411877 1.532121 0.000000 1.476698 3.461740 2.939262 2.499334 1.552070 0.000000 2.888297 3.455581 2.975474 2.510046 1.543061 2.581825 0.000000 2.491159 3.535333 3.461289 2.971152 2.584884 1.537306 3.959675 0.000000 4.258446 3.577454 3.635669 3.061325 2.579645 3.964290 1.542178 5.164234 0.000000 2.619019 2.426099 3.269653 2.107629 1.103398 2.183803 2.198085 2.816636 2.794723 0.000000 2.130518 3.936126 2.697899 2.771193 2.174331 1.110068 2.772569 2.183480 4.239904 3.088194 0.000000 3.318982 3.869744 2.676531 2.727764 2.165557 2.818895 1.106605 4.232462 2.190555 3.093942 2.553631 0.000000 2.428497 4.349384 3.942817 3.438244 2.130065 2.723152 1.104146 4.176863 2.191116 2.542790 2.994876 1.782089 0.000000 2.774823 4.612592 4.279767 3.988033 3.537379 2.183363 4.761168 1.106570 6.086704 3.819496 2.527071 4.916709 4.827779 0.000000 3.454008 3.102557 2.960472 2.664622 2.885297 2.196931 4.297890 1.104362 5.371795 3.221687 2.534475 4.438342 4.757713 1.777732 0.000000 2.746508 3.553636 4.118851 3.322672 2.836052 2.188771 4.286293 1.104490 5.305258 2.618940 3.105944 4.799828 4.430546 1.793568 1.794406 0.000000 4.878537 4.644173 4.441462 4.061761 3.528622 4.760718 2.185284 6.083224 1.104370 3.805983 4.899299 2.537133 2.524109 6.933377 6.336813 6.279304 0.000000 4.385929 3.664375 4.310806 3.451264 2.837769 4.264670 2.200004 5.311029 1.105642 2.603318 4.784737 3.115607 2.559852 6.272762 5.602130 5.220496 1.785548 0.000000 4.948515 3.117947 3.215159 2.775486 2.888543 4.345457 2.207610 5.380389 1.105263 3.172480 4.535045 2.553531 3.120098 6.364201 5.361425 5.566027 1.782318 1.787217 0.000000 0.989913 5.334891 4.932995 4.483961 3.249445 2.025946 3.835890 2.588156 5.240569 3.481465 2.486110 4.140676 3.346164 2.458847 3.627069 2.882227 5.833062 5.370129 5.911391 0.000000 1.8175620 1.3797334 0.9480922 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2840 LenP2D= 10268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.35D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -476.528405316981 -476.542826687923 -0.014421370942 -476.508568103698 0.034258584226 -475.067529778333 1.441038325364 -475.067517289191 0.000012489143 -473.918571135305 1.148946153886 -475.863641947677 -1.945070812372 -473.033133032724 2.830508914953 -476.654843998304 -3.621710965580 -476.233908155888 0.420935842416 -476.679017939610 -0.445109783722 -476.854594979162 -0.175577039552 -476.852061200028 0.002533779134 -476.869607934520 -0.017546734492 -476.870986468240 -0.001378533720 -476.871094753663 -0.000108285423 -476.871100954513 -0.000006200850 -476.871101701871 -0.000000747358 -476.871101721890 -0.000000020019 -476.871101722938 -0.000000001049 -476.871101722948 -0.000000000010 -476.871101722944 0.000000000004 -476.871101723 22 4.754447886461e+02 -2.120904244833e+03 6.664265878184e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21051669. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02427367e+00 7.57192875e-01 1.53395719e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007977163 0.029163771 -0.021739893 -0.023935348 -0.038000574 -0.046881123 -0.009373568 -0.013824106 0.063538802 0.023006997 0.024671798 -0.014818759 0.011202577 0.029153301 0.000103388 0.006419542 -0.020207250 0.017116316 -0.001338799 0.009882464 0.001615660 -0.001415142 -0.004762534 -0.006718710 -0.003577291 0.002127738 -0.001256684 0.000286684 -0.003413719 -0.004047678 -0.010495120 -0.005555625 0.009539729 0.003464206 -0.003446260 0.005434396 0.006923560 0.001299456 -0.002273261 0.005513150 -0.000526762 0.004966522 -0.002474566 -0.006119670 0.002159622 -0.000673895 -0.000900240 -0.006596404 -0.003345737 0.004910546 0.001300997 -0.002078499 -0.000601744 -0.007030511 -0.004024883 -0.005725946 0.001542853 0.013893296 0.001875357 0.004044740 0.063538802 0.015305845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -476.885842449424 -476.885914245029 -0.000071795605 -476.885910495087 0.000003749942 -476.885914811221 -0.000004316134 -476.885872982128 0.000041829093 -476.885872613770 0.000000368358 -476.885872985678 -0.000000371908 -476.885873001157 -0.000000015480 -476.885873132016 -0.000000130859 -476.885873135269 -0.000000003253 -476.885873135344 -0.000000000075 -476.885873135345 -0.000000000001 -476.885873135 12 4.747487501711e+02 -2.100645193980e+03 6.568816779360e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21050288. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 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 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 -18.806116 -18.805309 -18.779447 -14.206006 -9.978694 -9.966394 -9.910673 -9.907368 -9.892268 -1.112285 -0.958546 -0.948072 -0.776333 -0.699265 -0.666294 -0.606690 -0.562582 -0.521837 -0.491977 -0.477487 -0.447081 -0.440164 -0.414280 -0.409896 -0.389989 -0.369659 -0.367011 -0.343686 -0.321559 -0.319206 -0.308125 -0.293155 -0.274191 -0.255318 -0.241319 -0.236645 -0.128878 0.015673 0.064610 0.079550 0.083069 0.096496 0.116342 0.118841 0.123501 0.131083 0.151673 0.158477 0.165679 0.170135 0.174479 0.192200 0.198184 0.203588 0.218276 0.242174 0.262108 0.269390 0.280162 0.283018 0.294926 0.330215 0.335088 0.355640 0.371060 0.397897 0.429831 0.447282 0.460626 0.484673 0.512590 0.542486 0.568687 0.602211 0.615347 0.646236 0.682274 0.694139 0.720187 0.721253 0.770740 0.784309 0.834092 0.873613 0.904469 0.909659 0.971199 1.007500 1.011968 1.059441 1.063917 1.075890 1.080040 1.113608 1.162491 1.166260 1.238351 1.250330 1.283450 1.388275 1.606663 1.656496 1.709567 22.440414 22.558248 22.603193 22.616637 22.650733 31.255912 41.450833 41.479617 41.534295 29.116919 29.116745 29.118678 22.047970 15.960580 15.956386 15.957468 15.955883 15.957344 2.509818 2.832488 2.512346 1.672873 1.437920 1.738500 1.771710 1.483810 1.917798 1.752748 1.610136 2.254420 1.901035 1.274919 1.416934 1.244555 1.138042 1.103867 1.250387 1.233696 1.531249 1.143577 1.844460 2.456735 2.329750 2.545797 2.276829 2.803643 1.860559 2.346913 1.717163 1.424144 1.259966 1.429670 1.354354 1.307586 1.257833 1.328043 1.113854 1.806354 1.513567 1.161728 1.687865 1.527323 1.615834 1.656108 1.429346 1.790439 1.895834 1.488077 2.005748 1.594279 1.808779 1.898514 1.571833 1.975558 2.604182 2.077916 2.530669 1.678003 2.032882 2.563857 2.298907 1.910437 2.381002 2.335633 2.501469 2.411258 2.620146 2.365825 2.293876 2.491787 2.500447 2.780472 3.101055 2.991986 3.103836 2.665541 3.061762 2.828268 2.678082 2.654249 2.782694 2.610631 2.634208 2.842498 2.650113 3.219507 2.725284 3.081264 2.966189 4.823874 4.819513 5.276220 57.418428 57.411788 57.399892 57.378332 57.375063 80.073044 105.851147 105.849721 105.840141 4.747487501711D+02 PT798.500S 2017-09-13T15:53:13.000+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 O O O N C C C C C H H H H H H H H H H H -0.437996 -0.184789 -0.201558 0.121931 -0.086850 -0.097700 -0.396753 -0.719117 -0.702820 0.277284 0.222585 0.228396 0.248824 0.209603 0.240767 0.239353 0.228042 0.222528 0.233194 0.355076 0.00000 -9.96639 -9.91067 -9.90737 -9.89227 -1.11229 -0.95855 -0.94807 -0.77633 -0.69927 -0.66629 -0.60669 -0.56258 -0.52184 -0.49198 -0.47749 -0.44708 -0.44016 -0.41428 -0.40990 -0.38999 -0.36966 -0.36701 -0.34369 -0.32156 -0.31921 -0.30813 -0.29315 -0.27419 -0.25532 -0.24132 -0.23665 -0.12888 0.01567 0.06461 0.07955 0.08307 0.09650 0.11634 0.11884 0.12350 0.13108 0.15167 0.15848 0.16568 0.17014 0.17448 0.19220 0.19818 0.20359 0.21828 0.24217 0.26211 0.26939 0.28016 0.28302 0.29493 0.33021 0.33509 0.35564 0.37106 0.39790 0.42983 0.44728 0.46063 0.48467 0.51259 0.54249 0.56869 0.60221 0.61535 0.64624 0.68227 0.69414 0.72019 0.72125 0.77074 0.78431 0.83409 0.87361 0.90447 0.90966 0.97120 1.00750 1.01197 1.05944 1.06392 1.07589 1.08004 1.11361 1.16249 1.16626 1.23835 1.25033 1.28345 1.38827 1.60666 1.65650 1.70957 22.44041 22.55825 22.60319 22.61664 22.65073 31.25591 41.45083 41.47962 41.53430 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 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 -18.80612 -18.80531 -18.77945 -14.20601 -9.97869 -9.96639 -9.91067 -9.90737 -9.89227 -1.11229 -0.95855 -0.94807 -0.77633 -0.69927 -0.66629 -0.60669 -0.56258 -0.52184 -0.49198 -0.47749 -0.44708 -0.44016 -0.41428 -0.40990 -0.38999 -0.36966 -0.36701 -0.34369 -0.32156 -0.31921 -0.30813 -0.29315 -0.27419 -0.25532 -0.24132 -0.23665 -0.12888 0.01567 0.06461 0.07955 0.08307 0.09650 0.11634 0.11884 0.12350 0.13108 0.15167 0.15848 0.16568 0.17014 0.17448 0.19220 0.19818 0.20359 0.21828 0.24217 0.26211 0.26939 0.28016 0.28302 0.29493 0.33021 0.33509 0.35564 0.37106 0.39790 0.42983 0.44728 0.46063 0.48467 0.51259 0.54249 0.56869 0.60221 0.61535 0.64624 0.68227 0.69414 0.72019 0.72125 0.77074 0.78431 0.83409 0.87361 0.90447 0.90966 0.97120 1.00750 1.01197 1.05944 1.06392 1.07589 1.08004 1.11361 1.16249 1.16626 1.23835 1.25033 1.28345 1.38827 1.60666 1.65650 1.70957 22.44041 22.55825 22.60319 22.61664 22.65073 31.25591 41.45083 41.47962 41.53430 -0.00001 0.00000 0.58058 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00081 0.00686 -0.12522 0.02828 0.02551 0.01463 -0.01196 0.00816 -0.00746 0.00837 -0.00523 -0.01391 0.01356 0.01658 0.01405 -0.00940 0.01693 -0.00369 -0.01161 -0.00388 -0.02054 0.00104 -0.03429 -0.00051 0.00600 -0.00121 0.00096 -0.00427 0.05128 -0.00732 0.02364 0.00453 0.00542 0.00568 0.00961 -0.00397 0.00951 -0.01243 -0.00366 -0.00138 0.00559 -0.01022 -0.00259 -0.00750 -0.00384 0.01766 0.00672 -0.00591 0.00023 0.00555 0.00128 0.00080 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13236 0.85948 0.94379 0.92361 1.02099 1.10769 1.30695 0.25641 0.39667 0.51175 1.13278 0.85882 0.99259 0.93066 1.05163 1.14184 1.08921 0.35274 0.34578 0.30346 1.13276 0.85882 0.99065 0.93284 1.10885 1.27169 0.90516 0.38881 0.42878 0.20172 1.15975 0.83054 0.90699 0.61489 0.95896 0.99364 0.93472 0.27387 0.19059 0.02523 1.17446 0.81390 0.74920 0.56183 0.85217 0.76586 0.94997 0.00668 0.00312 0.17149 1.17447 0.81411 0.74484 0.55165 0.83736 0.76165 0.93413 0.07985 0.01899 0.16189 1.17426 0.81426 0.72462 0.62739 0.87789 0.87742 0.91512 0.06538 0.14755 0.15328 1.17422 0.81433 0.72437 0.69575 0.90389 0.89244 0.92597 0.19728 0.17175 0.21155 1.17423 0.81437 0.72302 0.69445 0.87116 0.92649 0.91240 0.14271 0.22839 0.20554 0.50979 0.22827 0.51357 0.26252 0.50995 0.26973 0.50704 0.24001 0.50912 0.27775 0.50689 0.24767 0.50690 0.25674 0.51002 0.26527 0.50983 0.27270 0.51003 0.26153 0.48676 0.16032 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C H H H H H H H H H H H -0.459686 -0.199518 -0.220077 0.110821 -0.048659 -0.078941 -0.377181 -0.711562 -0.692780 0.261935 0.223912 0.220314 0.252957 0.213131 0.245433 0.236359 0.224714 0.217474 0.228439 0.352915 0.00000 1.20345067e+00 8.28183265e-01 -5.27958291e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0589 2.1050 -0.0134 3.7132 -47.1966 -60.8273 -57.7741 -5.8738 1.6374 1.2014 8.0694 -5.5613 -2.5081 -5.8738 1.6374 1.2014 31.4296 0.8211 -6.7130 4.0808 9.0484 4.0981 3.2571 4.0888 1.4954 1.7911 -744.7841 -617.8378 -186.3109 64.1333 5.3878 8.8978 6.4093 1.7934 11.0081 -242.1732 -181.5875 -142.7512 5.5959 -0.6371 2.4022 0 -476.8858731 8.139E-9 4.413E-5 5.9994242,-4.1346991,-1.8647252,-4.3670635,1.2173873,0.8932389 C01 [X(C5H11N1O3)] 1.2034507 0.8281833 -0.0052796 @ -0.000003336 -0.000091550 0.000056050 -0.000014491 -0.000047891 -0.000044331 -0.000014672 -0.000010169 0.000084474 0.000091845 0.000091957 -0.000020023 -0.000135816 -0.000026609 -0.000001227 0.000146120 0.000134447 -0.000040797 0.000051141 -0.000001438 -0.000042902 -0.000048611 -0.000018775 -0.000008543 0.000004975 0.000000174 0.000007026 0.000011213 -0.000009171 -0.000005124 -0.000032190 -0.000004366 0.000009251 -0.000009435 -0.000017309 -0.000004025 -0.000003707 0.000014525 0.000029865 -0.000009209 -0.000000578 0.000000658 -0.000004387 -0.000006392 0.000016845 0.000005983 -0.000016026 0.000020982 0.000009743 0.000005925 -0.000037563 -0.000007695 -0.000023779 -0.000009105 -0.000006086 0.000011785 0.000013685 -0.000031383 0.000015244 -0.000025196 122.0584 AuxInfo=1/0/N:9,8,7,6,5,4,1,2,3/E:(8,9)/CRV:8.1,9.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s5;s6;s7;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000178513 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.0584 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,1,2,3/E:(8,9)/CRV:8.1,9.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s5;s6;s7;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8405.inp" -scrdir="/scratch/" chk=000178513-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 000178513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (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| 0.000262 0.000056 0.035543 0.011951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.039653e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 492.1289048673 112 260 112 36 36 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:9,8,7,6,5,4,1,2,3/E:(8,9)/CRV:8.1,9.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s5;s6;s7;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.600976 0.000000 4.288387 2.280964 0.000000 3.735870 1.286423 1.289211 0.000000 2.370536 2.420769 2.411876 1.532121 0.000000 1.476698 3.461740 2.939261 2.499333 1.552070 0.000000 2.888297 3.455581 2.975474 2.510046 1.543061 2.581825 0.000000 2.491159 3.535333 3.461288 2.971152 2.584885 1.537306 3.959676 0.000000 4.258445 3.577453 3.635669 3.061325 2.579645 3.964290 1.542178 5.164234 0.000000 2.619019 2.426099 3.269653 2.107629 1.103398 2.183803 2.198086 2.816636 2.794723 0.000000 2.130517 3.936126 2.697900 2.771193 2.174331 1.110068 2.772569 2.183480 4.239904 3.088194 0.000000 3.318983 3.869744 2.676530 2.727765 2.165558 2.818896 1.106605 4.232462 2.190555 3.093943 2.553631 0.000000 2.428497 4.349384 3.942817 3.438244 2.130065 2.723152 1.104146 4.176864 2.191116 2.542790 2.994877 1.782090 0.000000 2.774823 4.612592 4.279767 3.988032 3.537379 2.183363 4.761168 1.106570 6.086704 3.819496 2.527070 4.916709 4.827779 0.000000 3.454009 3.102557 2.960472 2.664622 2.885297 2.196931 4.297890 1.104362 5.371795 3.221687 2.534475 4.438343 4.757713 1.777731 0.000000 2.746508 3.553636 4.118851 3.322672 2.836053 2.188771 4.286293 1.104490 5.305258 2.618940 3.105944 4.799829 4.430546 1.793568 1.794406 0.000000 4.878536 4.644173 4.441462 4.061761 3.528622 4.760718 2.185284 6.083224 1.104371 3.805983 4.899299 2.537133 2.524108 6.933377 6.336814 6.279305 0.000000 4.385929 3.664376 4.310806 3.451265 2.837769 4.264670 2.200004 5.311030 1.105642 2.603319 4.784738 3.115607 2.559852 6.272762 5.602131 5.220496 1.785547 0.000000 4.948515 3.117946 3.215159 2.775486 2.888543 4.345457 2.207610 5.380389 1.105263 3.172481 4.535046 2.553531 3.120098 6.364201 5.361425 5.566028 1.782319 1.787217 0.000000 0.989913 5.334891 4.932995 4.483961 3.249445 2.025946 3.835890 2.588157 5.240569 3.481465 2.486110 4.140677 3.346164 2.458848 3.627070 2.882228 5.833062 5.370129 5.911391 0.000000 C5H11NO3 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 0 122.0584 AuxInfo=1/0/N:9,8,7,6,5,4,1,2,3/E:(8,9)/CRV:8.1,9.1/rA:20OO1O1NCCCCCHHHHHHHHHHH/rB:;;s2s3;s4;s1s5;s5;s6;s7;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.8175621 1.3797336 0.9480923 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= 2926 NPrTT= 14757 LenC2= 2840 LenP2D= 10268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.35D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -476.531848603364 -476.549934608611 -0.018086005247 -476.473861530171 0.076073078440 -474.817571801516 1.656289728655 -474.817592178993 -0.000020377476 -473.941286917177 0.876305261816 -475.672292721703 -1.731005804527 -467.748424091606 7.923868630097 -476.619719812373 -8.871295720767 -476.770470975086 -0.150751162713 -476.626685527279 0.143785447807 -476.847718254001 -0.221032726722 -476.881237786308 -0.033519532307 -476.884423215633 -0.003185429325 -476.885831941191 -0.001408725557 -476.885864761225 -0.000032820034 -476.885864983216 -0.000000221991 -476.885865055001 -0.000000071786 -476.885865061357 -0.000000006356 -476.885865061487 -0.000000000129 -476.885865061534 -0.000000000047 -476.885865061539 -0.000000000005 -476.885865062 22 4.747487375643e+02 -2.100645220104e+03 6.568817126110e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21050476. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21047817. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.34D-15 1.59D-09 XBig12= 1.69D+02 1.04D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.34D-15 1.59D-09 XBig12= 1.13D+02 2.06D+00. 60 vectors produced by pass 2 Test12= 4.34D-15 1.59D-09 XBig12= 6.68D-01 8.99D-02. 60 vectors produced by pass 3 Test12= 4.34D-15 1.59D-09 XBig12= 2.15D-04 1.63D-03. 31 vectors produced by pass 4 Test12= 4.34D-15 1.59D-09 XBig12= 8.05D-09 8.78D-06. 3 vectors produced by pass 5 Test12= 4.34D-15 1.59D-09 XBig12= 3.79D-13 6.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.517 1.391 73.112 2.046 1.775 68.426 103.178 11.922 119.608 10.423 10.632 177.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT511.900S 2017-09-13T15:57:56.000+02:00 -18.80612 -18.80531 -18.77944 -14.20601 -9.97870 -9.96639 -9.91067 -9.90737 -9.89227 -1.11229 -0.95855 -0.94807 -0.77633 -0.69927 -0.66629 -0.60669 -0.56258 -0.52184 -0.49198 -0.47749 -0.44708 -0.44016 -0.41428 -0.40989 -0.38999 -0.36966 -0.36701 -0.34369 -0.32156 -0.31921 -0.30812 -0.29315 -0.27419 -0.25532 -0.24132 -0.23664 -0.12888 0.01568 0.06461 0.07955 0.08306 0.09650 0.11635 0.11884 0.12350 0.13109 0.15167 0.15848 0.16567 0.17014 0.17448 0.19220 0.19819 0.20359 0.21827 0.24217 0.26210 0.26939 0.28015 0.28301 0.29493 0.33023 0.33508 0.35565 0.37103 0.39790 0.42982 0.44728 0.46064 0.48466 0.51260 0.54248 0.56869 0.60221 0.61534 0.64622 0.68228 0.69415 0.72016 0.72125 0.77075 0.78431 0.83410 0.87361 0.90446 0.90966 0.97120 1.00749 1.01197 1.05944 1.06391 1.07590 1.08004 1.11361 1.16249 1.16626 1.23836 1.25033 1.28345 1.38829 1.60667 1.65650 1.70957 22.44041 22.55825 22.60319 22.61663 22.65074 31.25591 41.45083 41.47962 41.53429 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 O O O N C C C C C H H H H H H H H H H H -0.459706 -0.199528 -0.220048 0.110758 -0.048420 -0.079180 -0.377168 -0.711467 -0.692862 0.261900 0.223985 0.220300 0.252951 0.213125 0.245409 0.236345 0.224729 0.217502 0.228460 0.352914 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N C C C C C -0.106792 -0.199528 -0.220048 0.110758 0.213481 0.144804 0.096083 -0.016587 -0.022171 0.00000 1.12148145e+00 9.35828583e-01 2.86705833e-02 7.55165853e+01 1.39093492e+00 7.31117159e+01 2.04644906e+00 1.77482559e+00 6.84263178e+01 -10.8589 -6.2712 -0.0013 -0.0011 -0.0010 10.9716 38.4815 61.3667 87.3706 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.4799 61.3450 87.2359 162.4090 169.9291 196.7590 217.8454 228.9630 280.3519 318.9818 358.8231 412.9138 450.7686 493.1049 653.3138 666.8293 770.5994 845.4232 854.9972 888.8469 946.5322 1033.9708 1050.2309 1067.7215 1077.9204 1112.0077 1145.3545 1210.1854 1225.6821 1254.9733 1271.6759 1291.0920 1313.6936 1342.6543 1374.0508 1395.7903 1402.4718 1422.8965 1464.9138 1468.4534 1475.6914 1479.2369 1484.7181 2979.1840 2983.2942 2983.9232 3007.2550 3061.7637 3071.2403 3073.8472 3084.4282 3090.8370 3096.0858 3575.4984 10.3021 3.6776 2.2723 4.2099 3.0209 1.2764 1.0599 1.1445 2.2520 4.6332 3.9247 3.1083 3.0143 3.8307 2.9644 8.4613 2.2191 1.7062 2.8316 2.1061 2.0734 2.0278 1.5152 2.0181 2.3245 2.0294 2.4048 2.1326 1.3148 2.7046 1.2751 1.2244 1.2343 1.5179 1.6242 1.2356 1.2124 3.6111 1.0911 1.0821 1.0438 1.0541 1.0457 1.0770 1.0437 1.0367 1.0624 1.0946 1.0921 1.0973 1.0988 1.1006 1.1001 1.0664 0.0090 0.0082 0.0102 0.0654 0.0514 0.0291 0.0296 0.0354 0.1043 0.2778 0.2977 0.3122 0.3609 0.5488 0.7455 2.2167 0.7764 0.7185 1.2196 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