Gaussian 09 GINC-KIMIK2097 CBGUSER 000148233 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.07979999999998 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:18OO1ONC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1;s5;s5;s6;s7;s8s9;s1s2s4;s6;s7;s8;s9;s10;s4;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14617.inp" -scrdir="/scratch/" chk=000148233.chk nprocshared=8 mem=21GB #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 000148233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 5 11 11 4 18 11 17 6 7 8 12 9 13 10 14 10 15 16 1.3608 1.4084 1.2277 1.4002 0.9721 1.3678 1.0132 1.3949 1.3949 1.3948 1.0866 1.395 1.0867 1.3948 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 3 3 11 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 18 11 17 17 6 7 7 8 12 12 9 13 13 10 14 14 10 15 15 9 16 16 2 4 4 114.963 100.3396 116.198 117.7598 125.9281 120.0066 119.9927 120.0007 120.0047 120.3781 119.6172 119.9905 120.389 119.6204 119.9955 120.0069 119.9976 120.0009 119.997 120.0021 120.0077 119.9956 119.9967 123.6666 110.9308 125.4022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 18 18 3 3 17 17 1 1 7 7 1 1 6 6 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 15 1 1 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 11 11 4 4 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 2 4 11 17 1 2 1 2 8 12 8 12 9 13 9 13 10 14 10 14 10 15 10 15 9 16 9 16 8 16 8 16 89.996 -89.9665 -0.2235 179.9965 -142.3041 34.0447 179.7763 0.0009 3.7668 -176.0086 -179.9654 0.0575 -0.0029 -179.9799 179.9685 -0.0629 0.006 179.9746 -0.0016 179.9975 179.9757 -0.0252 -0.0047 179.9927 -179.9735 0.0239 0.0029 -179.9943 -179.9962 0.0066 0.0003 179.9975 -179.9971 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3037 LenP2D= 10885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 8.78D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00218 0.00878 0.01922 0.02089 0.02152 0.02157 0.02157 0.02159 0.02164 0.02165 0.02171 0.02295 0.02470 0.07969 0.14391 0.15911 0.15998 0.16004 0.16033 0.16216 0.19395 0.20812 0.21948 0.22031 0.23242 0.24115 0.26346 0.27912 0.35113 0.35240 0.35267 0.35271 0.35373 0.35772 0.41696 0.42288 0.44810 0.45756 0.46356 0.46506 0.47082 0.47894 0.48582 0.50646 0.53176 0.60429 0.90726 RFO step: Lambda=-9.06534833D-08. 1 2 3 0.00161317 0.00000320 0.00000000 0.00000325 0.00000068 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.70252 2.67069 2.36028 2.72548 1.88167 2.63047 1.93185 2.66928 2.67148 2.66534 2.06757 2.67352 2.06113 2.67433 2.06985 2.66976 2.07038 2.06938 2.16512 1.82671 2.04934 1.95106 2.10417 1.97764 2.18177 2.12352 2.08125 2.08053 2.12141 2.06104 2.10612 2.11601 2.09846 2.08526 2.09946 2.11585 2.07318 2.09415 2.08624 2.09807 2.09888 2.23875 1.85054 2.19247 2.96563 -0.19988 0.13732 -2.94884 -1.37676 2.36683 -2.77365 0.42148 -0.28894 2.90619 3.12105 -0.02024 0.00248 -3.13881 -3.12111 0.02372 -0.00533 3.13950 0.00142 -3.14113 -3.14048 0.00016 0.00440 -3.14000 -3.14045 -0.00166 -0.00230 3.14068 3.14025 0.00004 -0.00067 3.13953 -3.13942 0.00078 -0.00011 -0.00003 -0.00003 -0.00003 -0.00004 0.00004 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00004 0.00001 -0.00004 0.00008 -0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00006 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00006 -0.00014 -0.00010 -0.00009 0.00012 0.00002 0.00009 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00044 -0.00008 -0.00015 -0.00041 -0.00011 0.00029 -0.00019 0.00015 -0.00003 -0.00011 0.00010 0.00010 -0.00020 -0.00004 0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00003 0.00005 -0.00016 0.00014 0.00004 -0.00033 -0.00092 -0.00159 -0.00451 -0.00342 0.00126 0.00061 0.00018 -0.00047 -0.00041 -0.00029 -0.00006 0.00005 0.00055 0.00101 0.00016 0.00062 0.00001 -0.00002 -0.00011 -0.00014 -0.00019 -0.00001 -0.00066 -0.00047 -0.00005 -0.00002 -0.00002 0.00001 0.00014 0.00012 -0.00005 -0.00007 -0.00009 -0.00004 -0.00001 0.00005 -0.00001 0.00019 0.00005 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00022 -0.00023 -0.00029 -0.00036 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00011 0.00008 0.00002 0.00011 0.00007 0.00010 0.00024 -0.00069 0.00076 0.00076 0.00089 -0.00080 -0.00066 -0.00011 -0.00013 -0.00008 -0.00010 0.00000 0.00017 -0.00003 0.00013 -0.00001 0.00001 0.00001 0.00003 0.00024 -0.00006 0.00008 -0.00022 0.00021 0.00012 0.00019 0.00010 -0.00033 -0.00024 -0.00003 0.00006 -0.00027 0.00002 -0.00015 -0.00005 -0.00010 0.00031 0.00008 0.00011 -0.00002 -0.00003 0.00002 0.00004 0.00001 0.00005 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00021 -0.00031 -0.00045 -0.00077 -0.00011 0.00031 -0.00020 0.00015 -0.00007 -0.00009 0.00010 0.00013 -0.00024 -0.00003 0.00003 0.00001 0.00003 -0.00005 0.00002 -0.00005 0.00001 0.00003 -0.00006 -0.00008 0.00016 0.00014 -0.00026 -0.00082 -0.00135 -0.00520 -0.00266 0.00202 0.00151 -0.00062 -0.00113 -0.00052 -0.00043 -0.00014 -0.00005 0.00055 0.00117 0.00012 0.00074 -0.00001 -0.00001 -0.00010 -0.00011 0.00004 -0.00007 -0.00058 -0.00069 0.00016 0.00010 0.00017 0.00011 -0.00019 -0.00012 -0.00007 -0.00001 2.70225 2.67071 2.36013 2.72543 1.88157 2.63078 1.93193 2.66939 2.67146 2.66531 2.06759 2.67357 2.06114 2.67438 2.06984 2.66975 2.07037 2.06939 2.16510 1.82692 2.04903 1.95062 2.10340 1.97753 2.18208 2.12331 2.08140 2.08046 2.12132 2.06115 2.10626 2.11578 2.09843 2.08528 2.09947 2.11588 2.07313 2.09418 2.08619 2.09808 2.09891 2.23869 1.85046 2.19263 2.96578 -0.20014 0.13651 -2.95019 -1.38196 2.36417 -2.77163 0.42299 -0.28956 2.90506 3.12054 -0.02066 0.00234 -3.13886 -3.12056 0.02489 -0.00521 3.14024 0.00141 -3.14114 -3.14058 0.00005 0.00445 -3.14006 -3.14103 -0.00235 -0.00214 3.14078 3.14042 0.00015 -0.00086 3.13942 -3.13950 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000025 0.006208 0.001614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.446541e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 5 11 11 4 18 11 17 6 7 8 12 9 13 10 14 10 15 16 1.4301 1.4133 1.249 1.4423 0.9957 1.392 1.0223 1.4125 1.4137 1.4104 1.0941 1.4148 1.0907 1.4152 1.0953 1.4128 1.0956 1.0951 -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 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 5 4 3 3 11 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 18 11 17 17 6 7 7 8 12 12 9 13 13 10 14 14 10 15 15 9 16 16 2 4 4 124.0522 104.6626 117.4186 111.7877 120.5599 113.3107 125.0062 121.6686 119.2466 119.2056 121.5478 118.0891 120.672 121.2386 120.2331 119.4764 120.2905 121.2293 118.7842 119.9862 119.5326 120.2104 120.257 128.271 106.0279 125.6194 -DE/DX = 0.0|-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 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 11 11 5 5 18 18 3 3 17 17 1 1 7 7 1 1 6 6 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 1 1 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 11 11 4 4 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 2 4 11 17 1 2 1 2 8 12 8 12 9 13 9 13 10 14 10 14 10 15 10 15 9 16 9 16 8 16 8 169.9183 -11.4524 7.8679 -168.9559 -78.8823 135.6095 -158.9182 24.1492 -16.5553 166.5121 178.8233 -1.1596 0.1424 -179.8405 -178.8265 1.3589 -0.3056 179.8799 0.0811 -179.9733 -179.9365 0.0092 0.2522 -179.9086 -179.9343 -0.0952 -0.1319 179.9475 179.9229 0.0023 -0.0385 179.8821 -179.8757 -DE/DX = 0.0|-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|-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 0 146.07979999999998 AuxInfo=1/0/N:10,8,9,6,7,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:18OO1ONC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1;s5;s5;s6;s7;s8s9;s1s2s4;s6;s7;s8;s9;s10;s4;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.325466 0.000000 3.579074 2.709308 0.000000 2.287084 2.307362 1.400221 0.000000 1.360814 2.671675 4.680963 3.523310 0.000000 2.386701 3.303021 5.427751 4.357891 1.394949 0.000000 2.386512 3.305364 5.429389 4.357438 1.394924 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-0.00985 0.02390 0.09299 -0.10281 0.04293 0.10659 -0.01863 -0.07840 0.01168 0.08818 0.00592 0.00265 -0.05291 0.08647 -0.02203 -0.06793 -0.11329 -1.18029 1.27946 0.54193 -0.83064 -0.49689 -0.01833 0.00515 -0.01125 0.03008 0.48002 -0.03317 -0.00568 -0.26630 0.02475 -1.27366 -0.19479 0.01546 -0.34015 0.00560 0.07900 0.00209 0.00847 -0.00184 0.10726 0.04682 0.03323 -0.07398 -0.06637 -0.30171 0.36415 0.07148 -0.29016 -0.02590 0.03864 -0.39310 0.03018 0.63658 -0.42921 0.09761 0.32016 -0.07811 -0.59151 -0.11944 0.27729 0.37249 0.38154 -0.85597 1.35757 -2.23146 1.68572 0.11848 0.30663 0.24546 -0.01075 0.08113 -0.06168 -0.27668 0.10802 0.00939 -0.46419 -0.06388 0.01055 0.16384 0.07096 0.73586 0.05930 -0.58247 -0.17666 -0.25581 -0.02455 0.04412 -0.01159 0.00017 -0.00397 -0.00131 0.00044 0.01922 -0.04419 -0.01176 -0.01511 0.00023 0.00003 0.00000 -0.00002 -0.00002 0.00006 0.00002 0.00002 0.00000 0.00001 0.00002 0.08583 -0.07646 -0.02938 -0.10611 -0.03789 -0.00119 -0.04372 0.06463 -0.11224 -0.00010 0.13205 0.11754 0.01408 0.00798 0.05402 0.02469 -0.03248 -0.02415 -0.11608 0.07172 -0.01369 -0.07251 0.00808 0.03422 0.00549 0.00985 0.00469 0.00804 -0.05568 0.01937 -0.00654 0.00726 -0.11381 -0.09252 -0.04321 -0.05660 0.09506 -0.01979 -0.00376 -0.00079 0.00493 0.02106 0.00355 -0.01556 0.01035 0.03045 -0.02369 -0.04142 -0.00907 -0.02244 0.00423 -0.00871 0.04412 -0.00652 0.02930 -0.01910 0.03346 -0.02479 0.01897 0.01715 -0.01030 0.02124 0.04064 0.02668 -0.07542 -0.00170 0.01011 0.06549 -0.03699 -0.16749 0.00613 0.02300 0.19065 -0.09634 -0.25428 -0.08671 0.06574 -0.03417 0.15744 0.05321 -0.05752 -0.26963 -0.64061 0.58878 -0.39036 0.70808 0.09241 -0.05944 0.09739 -0.29266 -0.20663 0.02081 0.30593 0.00119 0.00098 -0.00428 0.00060 0.09888 -0.04307 -0.59731 0.10205 -0.05679 -0.00156 0.00210 -0.00018 0.00016 -0.00075 -0.00041 0.00061 0.00235 -0.02631 0.00418 0.00003 0.00091 0.00003 0.00003 0.00004 0.00033 0.00023 0.00016 0.00014 0.00010 0.00023 0.00003 0.00146 -0.00389 0.00251 -0.02350 -0.00957 -0.00020 -0.01483 0.02920 -0.06648 0.00038 0.08339 0.07571 0.01218 -0.00016 0.02683 0.01080 -0.01663 -0.01538 -0.07726 0.05418 -0.00897 -0.05246 0.00562 0.02184 0.00995 0.00929 0.00656 0.01499 -0.06157 0.10271 -0.03115 -0.10866 -0.86507 -0.74354 -0.50838 -0.50871 0.86905 -0.13755 -0.02384 0.00087 -0.00776 0.10744 0.10177 -0.05431 -0.00089 0.03699 0.01200 -0.45597 -0.04826 -0.00303 -0.02549 0.00238 -0.10987 -0.02886 0.01680 -0.00607 0.00715 -0.03668 0.01526 -0.01841 0.01469 0.08912 0.19275 0.03219 -0.40409 0.06258 0.22690 -0.09350 0.13948 -0.12658 -0.05063 -0.20595 -0.13256 0.09410 -0.22183 -0.03080 0.04530 -0.10003 -0.06038 0.36204 -1.06475 0.59630 1.04428 -0.51678 0.81645 -0.58092 -0.05303 -0.59472 0.33880 0.11879 0.02637 -0.02766 0.23076 -0.03719 -0.01200 0.00683 -0.02888 0.20673 -0.00790 0.13560 -0.09752 -0.02535 -0.02056 -0.00816 -0.00871 0.00098 -0.00030 -0.00374 0.00110 0.00439 -0.04177 -0.00033 -0.00487 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13219 0.85949 0.93632 0.88125 0.99640 1.32046 1.17247 0.16489 0.48562 0.37194 1.13250 0.85917 0.97781 0.83509 1.27832 1.06505 1.05113 0.41871 0.38415 0.21429 1.13252 0.85917 0.97082 0.93133 0.96928 1.30014 1.12024 0.22432 0.44868 0.37090 1.15909 0.83126 0.83095 0.67158 0.88647 1.27747 0.93178 0.11984 0.49091 0.14425 1.17433 0.81400 0.77472 0.27131 0.77229 0.97281 0.83213 -0.03175 -0.12807 0.15714 1.17435 0.81407 0.75511 0.51582 0.91639 0.93166 0.78997 0.08426 0.15149 0.22332 1.17435 0.81407 0.75521 0.51740 0.91614 0.93259 0.78889 0.08313 0.15219 0.22142 1.17438 0.81414 0.75766 0.50069 0.90528 0.94296 0.77646 0.02831 0.08593 0.21330 1.17438 0.81414 0.75772 0.50103 0.90539 0.94300 0.77604 0.02834 0.08502 0.21343 1.17438 0.81415 0.75608 0.51747 0.92686 0.91800 0.78145 0.15914 -0.03287 0.23023 1.17442 0.81446 0.79826 0.10530 0.84000 0.81281 0.85216 0.07201 0.14687 0.09265 0.51688 0.24005 0.51646 0.23760 0.51992 0.24720 0.51982 0.24680 0.52017 0.24574 0.49144 0.17267 0.50180 0.14305 1.4841 1.2243 -3.5141 4.0063 -41.1090 -56.5175 -69.1087 6.1551 -14.3225 -0.3096 14.4694 -0.9391 -13.5303 6.1551 -14.3225 -0.3096 74.0207 -0.6373 -7.4788 -7.2356 28.8412 -29.6396 6.6162 -0.1793 0.4959 -0.8769 -1536.6243 -274.9332 -197.3751 134.3035 -175.2902 -1.4434 0.0353 -5.7650 -0.2741 -370.7210 -384.3236 -89.3255 -2.9077 0.3208 -0.6503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:10,8,9,6,7,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:18OO1ONC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1;s5;s5;s6;s7;s8s9;s1s2s4;s6;s7;s8;s9;s10;s4;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.396663 0.000000 3.565650 2.836517 0.000000 2.240821 2.350053 1.442260 0.000000 1.430112 2.998297 4.879437 3.613480 0.000000 2.374697 4.373965 5.931860 4.560980 1.412522 0.000000 2.522561 2.929142 5.429319 4.379357 1.413685 2.467883 0.000000 3.686068 5.380995 7.245439 5.903318 2.435421 1.410437 2.843944 0.000000 3.776875 4.297973 6.843310 5.763460 2.425590 2.821784 1.414768 2.443310 0.000000 4.237677 5.356023 7.643182 6.414195 2.813147 2.449940 2.463753 1.415197 1.412778 0.000000 1.413269 1.249008 2.422123 1.391983 2.511177 3.711557 3.041368 4.928534 4.447082 5.230526 0.000000 2.537838 4.840589 5.883243 4.473478 2.168063 1.094112 3.447654 2.191170 3.915615 3.451094 3.939203 0.000000 2.800326 2.241562 4.986074 4.170225 2.182031 3.454564 1.090702 3.934622 2.188996 3.455727 2.779668 4.342585 0.000000 4.544522 6.410428 8.100489 6.719275 3.427190 2.170116 3.939245 1.095315 3.439151 2.183157 5.862075 2.521942 5.029910 0.000000 4.678031 4.740450 7.455880 6.503031 3.416715 3.917372 2.166703 3.437753 1.095595 2.177949 5.134691 5.011152 2.508106 4.347764 0.000000 5.332258 6.373365 8.727116 7.506786 3.908212 3.442385 3.453467 2.182096 2.180416 1.095069 6.310863 4.360137 4.359174 2.518669 2.512133 0.000000 2.372067 3.241804 2.054190 1.022289 3.796224 4.470744 4.810281 5.871754 6.129979 6.585005 2.104689 4.148716 4.795955 6.565070 6.975680 7.675681 0.000000 3.995746 2.863407 0.995736 1.949010 5.210022 6.324659 5.622735 7.589260 7.019701 7.895066 2.729340 6.350133 5.085929 8.477286 7.557381 8.960892 2.726973 0.000000 3.5669069 0.5353699 0.4669205 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3013 LenP2D= 10753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 9.94D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -550.366133088975 -550.164933569699 0.201199519277 -550.536706976852 -0.371773407153 -550.587638812767 -0.050931835915 -550.609637125016 -0.021998312249 -550.614143373817 -0.004506248801 -550.614326753259 -0.000183379442 -550.614343476848 -0.000016723590 -550.614440163068 -0.000096686219 -550.614439063392 0.000001099676 -550.614440512610 -0.000001449218 -550.614440504782 0.000000007828 -550.614440532225 -0.000000027443 -550.614440534396 -0.000000002171 -550.614440534440 -0.000000000044 -550.614440534450 -0.000000000010 -550.614440534 16 5.488324098336e+02 -2.450305901573e+03 7.703688987592e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078075. IVT= 66450 IEndB= 66450 NGot= 2818572288 MDV= 2788470714 LenX= 2788470714 LenY= 2788454897 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.83906730e-01 4.81682968e-01 -1.38256880e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.043681256 -0.000746979 -0.029314309 -0.005420942 -0.000815183 0.029421878 0.013045014 -0.012593873 0.014394319 -0.025539836 0.001546326 -0.019361225 -0.038231253 -0.000281903 0.010752748 0.004121428 0.012323293 -0.002580668 0.003964064 -0.012475772 -0.002409977 -0.004231443 0.007482954 0.000402116 -0.004094940 -0.007473369 0.000401693 -0.013053959 0.000001869 0.004716154 0.009161692 0.002599367 -0.003345698 0.005081692 0.004163852 -0.001193162 0.005084050 -0.004015323 -0.001144874 -0.002431188 0.005764043 0.000901511 -0.002401668 -0.005711745 0.000935299 -0.006121400 0.000009945 0.002392514 -0.004871527 -0.005798383 -0.008118753 0.022258960 0.016020880 0.003150434 0.043681256 0.012690128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -550.640853465016 -550.640923829842 -0.000070364827 -550.640923524204 0.000000305639 -550.640924635667 -0.000001111463 -550.640917623646 0.000007012021 -550.640917587763 0.000000035883 -550.640917738786 -0.000000151023 -550.640917779294 -0.000000040508 -550.640917793665 -0.000000014371 -550.640917794631 -0.000000000966 -550.640917794660 -0.000000000028 -550.640917794658 0.000000000002 -550.640917795 12 5.481309091996e+02 -2.421086067805e+03 7.560370690099e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078075. IVT= 66450 IEndB= 66450 NGot= 2818572288 MDV= 2788470714 LenX= 2788470714 LenY= 2788454897 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= 7750 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 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 -18.827381 -18.826822 -18.767787 -14.087149 -10.066752 -9.980456 -9.916512 -9.915671 -9.914555 -9.911251 -9.911113 -1.039358 -1.002509 -0.953667 -0.814281 -0.780036 -0.689658 -0.684429 -0.608032 -0.566279 -0.550490 -0.514935 -0.497355 -0.455196 -0.433112 -0.423141 -0.405067 -0.395939 -0.386548 -0.383882 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2.805320 2.186189 1.662336 1.764376 1.670939 1.910678 1.535692 1.622330 1.597499 1.808439 1.284758 1.653502 1.701506 1.804578 1.746534 1.883777 1.343365 1.795730 1.554278 1.657867 1.552989 1.766158 2.281839 2.441175 1.384806 1.875841 1.701707 2.016978 1.384284 2.288307 2.619259 1.834703 1.520935 2.135020 1.779507 2.222111 1.179517 1.269397 1.332747 2.187822 1.594608 1.243876 1.258309 1.662907 1.288714 1.525039 1.811430 1.294187 1.352894 1.513065 1.535456 1.994306 1.567934 1.427392 1.859331 1.744079 1.534730 1.551499 1.571339 2.277586 2.283265 2.215851 2.162157 1.637138 2.226480 2.564115 2.599770 2.302305 2.117417 2.231203 2.643243 3.060227 1.974765 1.955886 2.333334 3.002754 2.525524 2.438671 2.476334 2.805075 2.869048 2.855585 2.862104 2.865850 2.952067 2.826056 2.864511 2.907891 2.902257 2.958061 2.733544 3.007801 2.597342 2.704411 3.130554 3.402098 2.964614 4.761956 4.954944 5.365138 57.408269 57.396416 57.406122 57.406285 57.392921 57.395655 57.381429 80.071289 105.852745 105.846533 105.845178 5.481309091996D+02 PT1280.800S 2017-07-23T05:47:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C H H H H H H H -0.321022 -0.216227 -0.327403 -0.343590 0.391098 -0.356425 -0.355381 -0.199111 -0.198499 -0.244887 0.291059 0.243065 0.245935 0.232879 0.233377 0.234092 0.335889 0.355149 0.00000 -9.98046 -9.91651 -9.91567 -9.91456 -9.91125 -9.91111 -1.03936 -1.00251 -0.95367 -0.81428 -0.78004 -0.68966 -0.68443 -0.60803 -0.56628 -0.55049 -0.51494 -0.49735 -0.45520 -0.43311 -0.42314 -0.40507 -0.39594 -0.38655 -0.38388 -0.34750 -0.34333 -0.32384 -0.31129 -0.29950 -0.28602 -0.24680 -0.23533 -0.23220 -0.21416 -0.05304 -0.04556 -0.02561 -0.00575 0.04180 0.06763 0.08496 0.09524 0.11224 0.12742 0.13527 0.14810 0.15350 0.16917 0.20794 0.22259 0.23958 0.24812 0.26472 0.26839 0.28445 0.28695 0.32597 0.32990 0.34159 0.35000 0.35144 0.36570 0.37389 0.38258 0.39059 0.40612 0.41147 0.42626 0.44117 0.45926 0.46597 0.47445 0.48863 0.50575 0.57462 0.58417 0.59401 0.61063 0.61613 0.61868 0.64811 0.66376 0.70216 0.71035 0.75061 0.77626 0.79061 0.82276 0.85039 0.87562 0.89788 0.91123 0.92483 0.94322 0.98573 1.01083 1.04050 1.11360 1.12302 1.18357 1.26318 1.29322 1.35507 1.46178 1.55124 1.65907 1.69755 22.26325 22.34638 22.51682 22.54756 22.62068 22.66145 22.76048 31.40585 41.40639 41.50549 41.51042 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13228 0.85942 0.94209 0.88908 0.98394 1.21830 1.24660 0.19047 0.40480 0.46249 1.13253 0.85917 0.97692 0.84883 1.28900 1.03502 1.05724 0.43831 0.24482 0.36746 1.13254 0.85922 0.96791 0.93125 0.98936 1.26086 1.12220 0.31329 0.44367 0.35417 1.15931 0.83102 0.84324 0.72780 0.84206 0.98331 1.20287 0.09396 0.20772 0.43441 1.17449 0.81404 0.77696 0.30743 0.72574 0.95125 0.84348 -0.06239 -0.07795 0.17101 1.17436 0.81412 0.75166 0.54733 0.91540 0.90914 0.80017 0.06546 0.17624 0.23949 1.17435 0.81413 0.75244 0.53901 0.93357 0.90760 0.78683 0.04401 0.14791 0.22338 1.17442 0.81418 0.75729 0.51465 0.91474 0.91275 0.77454 0.03364 0.08552 0.21276 1.17442 0.81414 0.75639 0.53230 0.90865 0.91783 0.77410 -0.01626 0.11294 0.23215 1.17441 0.81419 0.75485 0.52874 0.93645 0.88956 0.78083 0.14709 0.00607 0.21583 1.17452 0.81435 0.80462 0.13333 0.81848 0.84003 0.80815 0.08052 0.08362 0.14104 0.51192 0.23504 0.50594 0.19276 0.51556 0.25289 0.51516 0.25470 0.51538 0.25370 0.48652 0.17360 0.47903 0.14028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C H H H H H H H -0.329485 -0.249307 -0.374484 -0.325712 0.375937 -0.393372 -0.323238 -0.194496 -0.206663 -0.248027 0.301338 0.253036 0.301303 0.231548 0.230138 0.230917 0.339881 0.380687 0.00000 -1.47797544e-01 8.56681996e-01 1.16743370e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3757 2.1775 0.2967 2.2295 -51.7314 -61.2079 -65.3764 4.7515 2.6074 -3.9911 7.7072 -1.7693 -5.9378 4.7515 2.6074 -3.9911 -4.2137 15.7239 13.4525 -13.6274 12.9645 33.9816 5.5578 3.3191 0.5010 -0.9479 -2050.0753 -366.9188 -132.7424 58.2997 199.4001 88.6171 36.7265 78.0592 55.5891 -426.9631 -426.7858 -83.3876 -30.7329 15.8268 34.1940 0 -550.6409178 5.761E-9 4.077E-5 5.730095,-1.3154589,-4.4146362,3.5326258,1.9385459,-2.9673086 C01 [X(C7H7N1O3)] -0.1477975 0.856682 0.1167434 @ -0.000095853 -0.000014027 -0.000017379 0.000011934 0.000016126 -0.000032632 -0.000035076 0.000018855 0.000023397 0.000045530 -0.000009176 0.000032843 0.000207188 -0.000055288 0.000015016 -0.000045488 0.000001822 0.000016443 -0.000017943 0.000037651 -0.000068163 0.000009611 0.000036123 -0.000023569 -0.000016996 -0.000010166 0.000006346 -0.000007372 -0.000018077 0.000012527 -0.000080886 0.000006898 0.000061819 0.000003388 0.000007944 0.000003152 -0.000012936 -0.000005909 0.000040411 0.000001224 0.000001047 0.000005457 0.000002183 -0.000001975 -0.000010494 -0.000003525 0.000001158 -0.000004411 0.000022476 -0.000011986 -0.000020198 0.000012542 -0.000001020 -0.000040563 146.07979999999998 AuxInfo=1/0/N:10,8,9,6,7,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:18OO1ONC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1;s5;s5;s6;s7;s8s9;s1s2s4;s6;s7;s8;s9;s10;s4;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000148233 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.07979999999998 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:18OO1ONC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1;s5;s5;s6;s7;s8s9;s1s2s4;s6;s7;s8;s9;s10;s4;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6625.inp" -scrdir="/scratch/" chk=000148233-Freq.chk nprocshared=8 mem=21GB #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 000148233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 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 (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 0.000055 0.018652 0.004799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.796857e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 566.2771814036 124 292 124 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:10,8,9,6,7,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:18OO1ONC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1;s5;s5;s6;s7;s8s9;s1s2s4;s6;s7;s8;s9;s10;s4;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.396663 0.000000 3.565651 2.836517 0.000000 2.240821 2.350053 1.442261 0.000000 1.430112 2.998297 4.879437 3.613480 0.000000 2.374696 4.373964 5.931860 4.560980 1.412521 0.000000 2.522561 2.929141 5.429319 4.379356 1.413685 2.467883 0.000000 3.686067 5.380994 7.245439 5.903318 2.435421 1.410437 2.843943 0.000000 3.776875 4.297973 6.843311 5.763460 2.425590 2.821784 1.414769 2.443310 0.000000 4.237676 5.356023 7.643182 6.414194 2.813147 2.449940 2.463753 1.415196 1.412778 0.000000 1.413269 1.249008 2.422124 1.391983 2.511176 3.711556 3.041368 4.928533 4.447082 5.230526 0.000000 2.537837 4.840588 5.883243 4.473478 2.168062 1.094112 3.447654 2.191170 3.915615 3.451094 3.939202 0.000000 2.800326 2.241562 4.986074 4.170225 2.182032 3.454564 1.090702 3.934622 2.188997 3.455728 2.779668 4.342585 0.000000 4.544522 6.410428 8.100489 6.719275 3.427191 2.170116 3.939246 1.095316 3.439151 2.183157 5.862075 2.521943 5.029911 0.000000 4.678031 4.740450 7.455881 6.503031 3.416715 3.917372 2.166703 3.437752 1.095595 2.177949 5.134691 5.011152 2.508106 4.347764 0.000000 5.332257 6.373365 8.727117 7.506785 3.908213 3.442385 3.453468 2.182095 2.180416 1.095070 6.310863 4.360137 4.359175 2.518669 2.512133 0.000000 2.372068 3.241804 2.054190 1.022289 3.796224 4.470744 4.810281 5.871754 6.129980 6.585005 2.104689 4.148716 4.795955 6.565071 6.975680 7.675681 0.000000 3.995747 2.863407 0.995736 1.949010 5.210023 6.324659 5.622735 7.589260 7.019702 7.895066 2.729340 6.350134 5.085929 8.477286 7.557381 8.960893 2.726973 0.000000 C7H7NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:10,8,9,6,7,5,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:18OO1ONC3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s1;s5;s5;s6;s7;s8s9;s1s2s4;s6;s7;s8;s9;s10;s4;s3;/rC:;;;;;;;;;;;;;;;;;; 3.5669075 0.5353699 0.4669206 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= 3240 NPrTT= 16905 LenC2= 3013 LenP2D= 10753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 9.94D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -550.413066252887 -550.232758841851 0.180307411036 -550.560134390388 -0.327375548537 -550.614580417200 -0.054446026812 -550.634318835615 -0.019738418414 -550.640626471630 -0.006307636016 -550.640917971058 -0.000291499428 -550.640936668924 -0.000018697865 -550.640939216519 -0.000002547596 -550.640912057081 0.000027159439 -550.640911840815 0.000000216265 -550.640912159007 -0.000000318192 -550.640912179063 -0.000000020056 -550.640912189713 -0.000000010651 -550.640912190754 -0.000000001041 -550.640912190750 0.000000000004 -550.640912190759 -0.000000000009 -550.640912191 17 5.481309252481e+02 -2.421086065647e+03 7.560370468050e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078279. IVT= 66654 IEndB= 66654 NGot= 2818572288 MDV= 2788470510 LenX= 2788470510 LenY= 2788454693 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31065072. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.89D-15 1.75D-09 XBig12= 2.55D+02 1.12D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 7.88D+01 1.91D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 5.31D-01 9.22D-02. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 3.77D-04 1.79D-03. 42 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 9.18D-08 2.77D-05. 7 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 5.97D-12 3.14D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 6.32D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 267 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.272 -0.164 95.158 -0.536 0.280 39.655 240.358 1.051 211.788 1.019 -0.120 57.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT335.500S 2017-07-23T05:47:58.000+02:00 -18.82738 -18.82682 -18.76779 -14.08715 -10.06675 -9.98045 -9.91651 -9.91567 -9.91456 -9.91125 -9.91112 -1.03936 -1.00251 -0.95367 -0.81428 -0.78003 -0.68966 -0.68443 -0.60803 -0.56628 -0.55049 -0.51494 -0.49735 -0.45520 -0.43311 -0.42314 -0.40507 -0.39594 -0.38655 -0.38388 -0.34750 -0.34333 -0.32384 -0.31129 -0.29950 -0.28602 -0.24680 -0.23533 -0.23220 -0.21416 -0.05304 -0.04557 -0.02561 -0.00575 0.04179 0.06763 0.08497 0.09523 0.11224 0.12741 0.13526 0.14810 0.15350 0.16917 0.20795 0.22259 0.23959 0.24811 0.26472 0.26840 0.28442 0.28697 0.32597 0.32991 0.34160 0.35001 0.35142 0.36570 0.37389 0.38258 0.39059 0.40614 0.41148 0.42627 0.44118 0.45926 0.46598 0.47446 0.48865 0.50575 0.57460 0.58418 0.59401 0.61063 0.61614 0.61871 0.64813 0.66376 0.70217 0.71035 0.75061 0.77625 0.79060 0.82274 0.85040 0.87562 0.89788 0.91123 0.92484 0.94321 0.98573 1.01086 1.04054 1.11358 1.12301 1.18356 1.26317 1.29323 1.35507 1.46179 1.55123 1.65908 1.69756 22.26324 22.34638 22.51682 22.54756 22.62068 22.66145 22.76048 31.40585 41.40639 41.50550 41.51042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C H H H H H H H -0.329507 -0.249293 -0.374484 -0.325684 0.376027 -0.393351 -0.323320 -0.194525 -0.206673 -0.248033 0.301274 0.253042 0.301328 0.231558 0.230147 0.230928 0.339877 0.380689 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N C C C C C C C -0.329507 -0.249293 0.006205 0.014193 0.376027 -0.140309 -0.021993 0.037033 0.023475 -0.017105 0.301274 0.00000 2.13425272e-01 -7.46546442e-01 4.08111854e-01 1.43271691e+02 -1.64156345e-01 9.51580182e+01 -5.35896157e-01 2.80354218e-01 3.96554933e+01 -7.6882 -0.0005 0.0003 0.0007 2.1604 12.2795 28.4437 49.9571 107.3733 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7779 49.9339 107.3648 157.7651 175.5409 240.5967 281.0680 317.1523 338.5030 410.4921 497.1297 524.3213 591.4660 606.0766 671.0348 692.3186 699.2814 763.6750 792.0517 842.1603 919.9419 935.9549 975.2014 986.7549 994.1212 1017.6795 1031.6862 1081.1814 1162.6081 1166.9505 1171.4315 1196.2284 1313.5304 1345.5490 1383.6163 1439.3999 1444.5993 1472.7070 1593.1103 1608.4509 1679.6981 3133.2324 3144.2130 3160.8678 3173.8149 3204.3013 3508.0955 3561.8743 5.7133 7.1938 2.5476 5.2537 1.5615 5.6310 6.4894 6.0954 7.9228 2.9519 3.0222 1.3619 7.6691 6.1691 11.0666 2.6384 4.7835 1.5037 6.9267 1.2497 1.4147 5.5686 1.3584 6.1563 1.3047 3.8466 2.7476 1.5153 2.0045 2.1993 1.1435 1.6656 1.3193 1.4468 9.2660 1.4525 1.8403 2.2174 6.3710 6.4806 10.5389 1.0853 1.0903 1.0950 1.0996 1.0949 1.0687 1.0789 0.0026 0.0106 0.0173 0.0770 0.0283 0.1921 0.3021 0.3612 0.5349 0.2931 0.4401 0.2206 1.5807 1.3351 2.9360 0.7451 1.3782 0.5167 2.5603 0.5222 0.7054 2.8742 0.7611 3.5318 0.7597 2.3472 1.7231 1.0436 1.5963 1.7646 0.9245 1.4042 1.3411 1.5433 10.4513 1.7731 2.2628 2.8335 9.5268 9.8783 17.5189 6.2775 6.3508 6.4456 6.5258 6.6238 7.7494 8.0644 3.2851 2.1674 15.5840 8.2100 80.9891 0.0849 6.6533 0.5479 9.1737 0.0083 4.8707 237.1277 3.1696 5.1346 16.7354 26.8097 30.1519 92.4287 1.8285 0.0435 9.6408 27.1688 0.1317 4.4608 1.7884 48.7453 170.8200 13.9819 337.3652 118.7652 1.7558 163.1946 2.0133 244.9890 10.2509 60.2739 27.4368 90.2303 25.4232 19.3006 227.5633 0.0551 16.6435 25.6339 9.5565 4.6016 31.0252 48.6441 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.13 0.02 -0.03 0.39 0.01 0.06 -0.05 -0.01 -0.04 -0.16 0.00 0.00 -0.06 -0.01 0.01 0.15 0.00 0.00 -0.23 -0.01 0.01 0.18 0.00 0.00 -0.19 -0.01 0.01 0.01 0.01 -0.02 0.07 -0.01 0.01 0.27 0.00 -0.01 -0.35 -0.01 0.02 0.34 0.00 0.00 -0.32 -0.01 0.02 0.03 -0.01 0.03 -0.42 -0.03 -0.19 0.11 0.00 -0.03 0.37 0.00 -0.01 0.12 0.03 0.03 -0.35 -0.05 0.01 -0.07 0.00 -0.01 0.18 0.02 0.00 0.06 -0.01 -0.01 0.12 0.02 0.01 -0.16 0.00 0.00 -0.10 0.01 0.01 -0.25 -0.01 -0.01 0.14 0.03 0.00 0.11 -0.02 -0.01 0.24 0.04 0.01 -0.27 -0.02 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