Gaussian 09 GINC-KIMIK2020 CBGUSER 000070374 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.1325999999999 0 1 AuxInfo=1/0/N:16,15,7,8,9,10,14,11,13,12,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.2,12.2,15.1/rA:30OO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3;s3;s1s7;s1s8;s3s4;s2s4;s5s12;s6s13;s5;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19513.inp" -scrdir="/scratch/" chk=000070374.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 000070374 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 9 10 12 7 8 11 11 12 27 13 15 14 16 9 17 18 10 19 20 21 22 23 24 25 26 13 14 28 16 29 30 1.4282 1.428 1.2283 1.4696 1.4696 1.4613 1.4459 1.3857 1.0158 1.3326 1.3478 1.3477 1.348 1.526 1.0954 1.0981 1.5261 1.0978 1.096 1.0947 1.0968 1.0969 1.0947 1.0966 1.0955 1.4854 1.3597 1.0826 1.3775 1.083 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 7 7 8 11 11 12 13 14 3 3 3 9 9 17 3 3 3 10 10 19 1 1 1 7 7 21 1 1 1 8 8 23 3 3 3 4 4 25 2 2 4 5 5 12 6 6 13 5 5 16 6 6 15 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 8 11 11 12 27 27 15 16 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 4 25 26 25 26 26 4 13 13 12 14 14 13 28 28 16 29 29 15 30 30 110.818 110.0325 110.8022 110.7938 121.9589 118.2704 119.6614 114.7237 116.061 109.852 111.893 110.2185 107.4928 109.3171 107.9879 109.8203 110.2696 110.2816 109.4056 108.9618 108.0659 110.3856 107.6379 109.5105 109.9134 111.6705 107.6004 110.3738 109.5079 107.6906 111.664 109.894 107.5904 108.7832 112.3941 110.6377 110.0027 106.4856 108.3697 124.692 119.3902 115.9103 115.2662 124.5605 120.1733 120.7209 115.2407 124.0384 121.9665 116.1075 121.9261 121.9674 116.1098 121.9229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 12 12 12 27 27 27 11 11 27 27 15 15 13 13 16 16 14 14 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 4 4 5 5 12 12 5 5 29 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 15 15 14 14 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 7 21 22 8 23 24 9 17 18 9 17 18 10 19 20 10 19 20 4 25 26 4 25 26 3 25 26 3 25 26 2 13 2 13 12 14 16 29 13 28 15 30 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 5 14 5 14 6 28 6 28 6 30 6 30 -59.7314 -179.6938 63.6089 59.7777 -63.5446 179.742 -56.6153 -175.9234 63.8995 -179.4854 61.2065 -58.9706 56.6485 -63.9885 176.7426 179.5235 58.8866 -60.3824 -60.0728 61.9944 -176.7126 177.4993 -60.4335 60.8594 151.4793 27.9721 -89.2529 -32.3366 -155.8438 86.9312 0.0139 179.0052 -176.1185 2.8728 -179.989 -0.022 0.0295 -179.9938 -0.0011 -179.9864 0.0091 179.9907 57.9461 176.5285 -64.1304 179.9139 -61.5037 57.8374 -63.1125 55.4698 174.811 -58.0323 64.0281 -176.6602 63.1255 -174.8141 -55.5024 -178.9254 -56.865 62.4467 179.0191 -0.9495 -0.0291 -179.9976 0.0084 179.9923 179.9739 -0.0422 -0.0248 179.9947 179.9999 0.0194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6848 LenP2D= 22690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.42D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00491 0.00752 0.00901 0.01029 0.01197 0.01419 0.01908 0.01961 0.02101 0.02383 0.02385 0.02418 0.02431 0.02579 0.02679 0.03343 0.04303 0.04584 0.05020 0.05194 0.05440 0.05592 0.05810 0.06274 0.06341 0.06752 0.08474 0.08748 0.08968 0.09212 0.09664 0.10880 0.11569 0.11677 0.13056 0.13305 0.15116 0.15805 0.15964 0.16038 0.16165 0.16200 0.18356 0.21358 0.21685 0.22088 0.22333 0.23422 0.24815 0.25076 0.25695 0.28415 0.28696 0.28872 0.31361 0.33911 0.33978 0.34040 0.34057 0.34100 0.34150 0.34189 0.34274 0.34283 0.34444 0.34888 0.35386 0.35639 0.35645 0.35697 0.36243 0.37008 0.39412 0.40249 0.45139 0.46257 0.47927 0.51475 0.51961 0.54766 0.56518 0.60100 0.88728 RFO step: Lambda=-6.15007908D-08. 1 2 0.00100849 0.00000054 0.00000068 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.78433 2.78136 2.40389 2.81000 2.80636 2.78932 2.76431 2.59960 1.94112 2.59028 2.57390 2.58267 2.58478 2.90372 2.08893 2.11210 2.90726 2.11294 2.09210 2.08298 2.10037 2.10046 2.08335 2.10416 2.09350 2.86011 2.67895 2.06531 2.67763 2.06831 2.06857 1.91479 1.93520 1.97641 1.97780 2.15983 2.08176 2.04063 2.03794 2.02960 1.91258 1.90238 1.94007 1.91545 1.90796 1.88516 1.90873 1.95256 1.90516 1.90099 1.90947 1.88651 1.93993 1.84104 1.91390 1.94016 1.91258 1.91512 1.94134 1.91516 1.84163 1.90908 1.93989 1.91584 1.92595 1.99083 1.87610 1.85968 1.92148 1.88947 2.18570 2.11786 1.97962 2.06140 2.12165 2.10014 2.12576 2.06045 2.09697 2.12040 2.04331 2.11948 2.13102 2.03628 2.11589 -1.01414 -3.11877 1.10329 1.01755 -1.09725 3.12301 -1.00361 -3.10003 1.10724 3.03378 0.93737 -1.13855 1.00384 -1.10377 3.09233 -3.03431 1.14127 -0.94582 -1.28229 0.81028 2.90528 2.77722 -1.41341 0.68160 2.21700 0.04703 -1.99811 -0.87601 -3.04598 1.19207 0.02814 -3.11442 3.12220 -0.02035 -3.14101 -0.00040 0.00098 -3.14051 0.00013 3.14130 0.00046 -3.14105 1.00765 3.05275 -1.11055 3.09608 -1.14202 0.97787 -1.12252 0.92257 3.04246 -1.01287 1.10549 -3.05943 1.12585 -3.03898 -0.92071 -3.09871 -0.98035 1.13792 -3.13077 0.01179 0.01175 -3.12888 -0.00017 -3.14133 3.14043 -0.00073 -0.00107 3.14045 3.14042 -0.00125 0.00009 0.00005 0.00002 0.00005 0.00002 0.00001 0.00001 0.00001 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-0.00005 0.00018 -0.00003 0.00018 0.00034 0.00017 0.00038 0.00018 0.00001 0.00022 0.00051 0.00033 0.00055 -0.00025 -0.00031 -0.00016 -0.00033 -0.00040 -0.00025 -0.00011 -0.00018 -0.00003 -0.00073 -0.00071 -0.00078 -0.00076 0.00006 -0.00017 0.00004 -0.00019 0.00011 -0.00011 0.00005 -0.00017 2.78465 2.78158 2.40395 2.81024 2.80649 2.78943 2.76430 2.59961 1.94107 2.59026 2.57392 2.58261 2.58475 2.90355 2.08891 2.11202 2.90718 2.11285 2.09209 2.08298 2.10032 2.10041 2.08335 2.10407 2.09348 2.86003 2.67895 2.06530 2.67761 2.06830 2.06856 1.91465 1.93513 1.97617 1.97787 2.15981 2.08170 2.04072 2.03795 2.02963 1.91247 1.90220 1.93999 1.91565 1.90797 1.88532 1.90859 1.95254 1.90506 1.90102 1.90957 1.88663 1.93977 1.84091 1.91384 1.94030 1.91279 1.91510 1.94127 1.91511 1.84152 1.90912 1.94003 1.91587 1.92588 1.99078 1.87602 1.85970 1.92159 1.88955 2.18554 2.11786 1.97979 2.06140 2.12161 2.10017 2.12578 2.06041 2.09699 2.12041 2.04330 2.11948 2.13099 2.03626 2.11594 -1.01446 -3.11910 1.10309 1.01784 -1.09695 3.12336 -1.00396 -3.10046 1.10678 3.03360 0.93710 -1.13884 1.00408 -1.10345 3.09256 -3.03439 1.14126 -0.94591 -1.28290 0.80960 2.90462 2.77685 -1.41383 0.68119 2.21655 0.04667 -1.99863 -0.87663 -3.04651 1.19137 0.02788 -3.11463 3.12211 -0.02039 -3.14098 -0.00038 0.00088 -3.14055 0.00008 3.14148 0.00043 -3.14087 1.00800 3.05292 -1.11017 3.09626 -1.14201 0.97809 -1.12202 0.92291 3.04301 -1.01312 1.10517 -3.05959 1.12551 -3.03938 -0.92096 -3.09882 -0.98053 1.13790 -3.13150 0.01108 0.01097 -3.12964 -0.00010 -3.14150 3.14047 -0.00092 -0.00096 3.14033 3.14047 -0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000013 0.004066 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.993160e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 9 10 12 7 8 11 11 12 27 13 15 14 16 9 17 18 10 19 20 21 22 23 24 25 26 13 14 28 16 29 30 1.4734 1.4718 1.2721 1.487 1.4851 1.476 1.4628 1.3756 1.0272 1.3707 1.3621 1.3667 1.3678 1.5366 1.1054 1.1177 1.5385 1.1181 1.1071 1.1023 1.1115 1.1115 1.1025 1.1135 1.1078 1.5135 1.4176 1.0929 1.4169 1.0945 1.0946 -DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 7 7 8 11 11 12 13 14 3 3 3 9 9 17 3 3 3 10 10 19 1 1 1 7 7 21 1 1 1 8 8 23 3 3 3 4 4 25 2 2 4 5 5 12 6 6 13 5 5 16 6 6 15 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 8 11 11 12 27 27 15 16 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 4 25 26 25 26 26 4 13 13 12 14 14 13 28 28 16 29 29 15 30 30 109.7093 110.879 113.2397 113.3196 123.7494 119.2758 116.9197 116.7656 116.2875 109.5826 108.9983 111.1579 109.7471 109.3181 108.0115 109.3619 111.8733 109.1575 108.9186 109.4044 108.0889 111.1499 105.4837 109.6582 111.1628 109.5826 109.7283 111.2308 109.7304 105.5174 109.382 111.1478 109.7694 110.349 114.0664 107.4927 106.5517 110.0925 108.2588 125.2315 121.3446 113.4238 118.1097 121.5614 120.3289 121.7972 118.0552 120.1476 121.4897 117.0731 121.4371 122.0985 116.6701 121.2314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 10 10 10 9 9 9 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 12 12 12 27 27 27 11 11 27 27 15 15 13 13 16 16 14 14 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 4 4 5 5 12 12 5 5 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 9 9 9 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 15 15 14 14 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 7 21 22 8 23 24 9 17 18 9 17 18 10 19 20 10 19 20 4 25 26 4 25 26 3 25 26 3 25 26 2 13 2 13 12 14 16 29 13 28 15 30 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 5 14 5 14 6 28 6 28 6 30 6 -58.1059 -178.6926 63.214 58.3012 -62.8679 178.9351 -57.5028 -177.6187 63.4402 173.823 53.7071 -65.234 57.5158 -63.2411 177.1774 -173.853 65.3902 -54.1913 -73.4696 46.4254 166.4605 159.1228 -80.9822 39.0529 127.0248 2.6944 -114.4832 -50.1916 -174.522 68.3005 1.6123 -178.4431 178.8891 -1.1662 -179.9669 -0.0227 0.0564 -179.9378 0.0074 179.9831 0.0266 -179.9691 57.7343 174.9096 -63.6298 177.3921 -65.4327 56.0279 -64.3158 52.8595 174.3201 -58.0332 63.3397 -175.2923 64.5063 -174.1208 -52.7528 -177.5427 -56.1698 65.1982 -179.3797 0.6755 0.6733 -179.2716 -0.0095 -179.9848 179.9334 -0.0419 -0.0612 179.9343 179.9328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:16,15,7,8,9,10,14,11,13,12,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.2,12.2,15.1/rA:30OO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3;s3;s1s7;s1s8;s3s4;s2s4;s5s12;s6s13;s5;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.650219 0.000000 2.846341 4.183124 0.000000 5.028583 2.316513 2.363640 0.000000 7.017122 3.498098 4.721207 2.660041 0.000000 9.388093 4.120975 7.077449 4.787299 2.804797 0.000000 2.426210 4.453193 1.469566 2.807362 4.703672 6.968666 0.000000 2.425988 5.147090 1.469569 3.676239 6.160694 8.431651 2.408077 0.000000 1.428152 5.977535 2.451797 4.204499 5.838846 8.242753 1.525975 2.826911 0.000000 1.427993 6.498854 2.451403 4.814054 7.038594 9.483494 2.826670 1.526072 2.351253 0.000000 4.196770 2.858345 1.461311 1.445920 4.102053 6.132164 2.412547 2.412428 3.759142 3.758844 0.000000 6.183565 1.228298 3.629914 1.385666 2.381652 3.711817 3.860765 4.840606 5.333049 6.063320 2.476240 0.000000 7.178591 2.346498 4.742694 2.434216 1.332634 2.353123 4.779933 6.087574 6.126607 7.169842 3.795832 1.485436 0.000000 8.382975 2.773693 5.989881 3.682692 2.383372 1.347670 5.966267 7.277705 7.341507 8.417425 4.936455 2.466900 1.359693 0.000000 8.168950 4.599712 6.011012 4.007851 1.347826 2.383485 5.892399 7.464127 6.911344 8.261724 5.449141 3.604913 2.257213 2.669723 0.000000 9.264818 4.846492 7.055974 4.883017 2.383322 1.348000 6.906968 8.484667 8.024566 9.385979 6.316459 4.120244 2.634828 2.286818 1.377548 0.000000 3.349048 4.207411 2.135420 2.490887 3.827182 6.118596 1.095405 3.377865 2.129180 3.808004 2.703185 3.415960 4.046720 5.235323 4.930057 5.958154 0.000000 2.703232 4.271922 2.116768 3.187647 5.170241 7.104476 1.098051 2.692626 2.154734 3.247560 2.661619 3.954896 4.992126 6.026184 6.365529 7.223730 1.774408 0.000000 2.704336 5.019421 2.117234 4.004432 6.575582 8.600394 2.694009 1.097822 3.248871 2.155782 2.661482 4.952900 6.303926 7.377358 7.900064 8.803639 3.714917 2.511754 0.000000 3.361911 5.394485 2.116016 3.984969 6.491055 8.749571 3.366520 1.096020 3.809450 2.148754 2.672766 5.134045 6.402874 7.583493 7.798170 8.815742 4.223863 3.703888 1.775598 0.000000 2.045813 6.438373 3.399961 4.845572 6.193074 8.440322 2.159823 3.807065 1.094681 3.285674 4.562606 5.816392 6.485740 7.614003 7.158821 8.209857 2.467617 2.457821 4.037301 4.838362 0.000000 2.070978 6.427949 2.761377 4.394235 5.754546 8.342682 2.183513 3.260213 1.096823 2.631118 4.114547 5.621559 6.260961 7.542602 6.741921 7.960788 2.470930 3.078970 3.949523 4.053279 1.768461 0.000000 2.070860 6.930652 2.760001 4.998573 7.005910 9.609013 3.258750 2.183569 2.630544 1.096892 4.113275 6.340238 7.316715 8.626330 8.162902 9.374198 4.050934 3.947492 3.079667 2.487864 3.613031 2.431970 0.000000 2.046372 7.262901 3.399622 5.746719 8.073198 10.460678 3.807528 2.159690 3.286187 1.094717 4.562365 6.948535 8.133221 9.349508 9.317724 10.418909 4.837051 4.036911 2.459092 2.496137 4.082494 3.613561 1.768433 0.000000 4.413174 2.539740 2.135164 2.092351 4.645094 6.291759 2.715126 2.702698 4.118066 4.110161 1.096588 2.613321 4.064627 5.008933 5.975387 6.674653 3.108564 2.497065 2.483052 3.063452 4.783933 4.707591 4.699592 4.772564 0.000000 4.829393 3.218558 2.112854 2.046931 4.526785 6.500656 3.371113 2.679489 4.561049 4.088316 1.095541 2.941911 4.219635 5.313313 5.843903 6.696383 3.693594 3.683075 3.032957 2.470930 5.466983 4.783009 4.317252 4.773782 1.777618 0.000000 5.027242 3.205134 2.524114 1.015794 2.264285 4.827145 2.874341 3.946535 4.045465 4.847830 2.124577 2.084472 2.578206 3.933062 3.548242 4.638553 2.346209 3.536988 4.487400 4.258899 4.687339 3.992737 4.828381 5.861651 2.973934 2.609901 0.000000 8.733293 2.541678 6.341526 4.103977 3.374306 2.057342 6.353179 7.508709 7.801009 8.746083 5.156735 2.739779 2.160750 1.082640 3.752015 3.250304 5.745617 6.246786 7.464832 7.792473 8.071769 8.123838 9.064026 9.607755 5.016876 5.498337 4.574065 0.000000 8.313174 5.531809 6.333248 4.585266 2.067421 3.369208 6.184944 7.788294 7.009815 8.426324 5.979682 4.447674 3.230829 3.752639 1.083003 2.156022 5.193084 6.790711 8.335279 8.122166 7.237940 6.683830 8.202248 9.505056 6.626788 6.359804 3.920933 4.835001 0.000000 10.202753 5.905037 8.069460 5.939222 3.368930 2.067525 7.876183 9.511330 8.921118 10.360400 7.378666 5.203085 3.717651 3.256671 2.155911 1.082911 6.889666 8.214018 9.854805 9.845350 9.053616 8.802957 10.304371 11.408250 7.753293 7.747620 5.632123 4.116130 2.522885 0.000000 1.4245417 0.2159456 0.1984569 -14.00434 -10.00599 -9.96643 -9.96470 -9.96222 -9.95860 -9.95683 -9.94088 -9.93981 -9.92546 -9.92123 -0.97910 -0.95988 -0.94586 -0.88565 -0.86973 -0.83002 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59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13229 0.85947 0.94251 0.88028 1.11458 1.19919 1.13560 0.30393 0.34201 0.31275 1.13243 0.85926 0.96975 0.83970 1.30403 1.06188 1.04482 0.44435 0.23279 0.34649 1.15938 0.83086 0.83306 0.74226 0.90877 1.00939 1.11050 0.06101 0.17489 0.25476 1.15912 0.83113 0.82451 0.70832 0.96864 1.03668 1.12251 0.12159 0.22868 0.39020 1.15973 0.83027 0.89107 0.74203 1.11856 0.94886 0.87589 0.21775 -0.01283 0.24377 1.15980 0.83026 0.89784 0.74020 1.12337 0.93986 0.85437 0.20898 -0.02233 0.24282 1.17426 0.81418 0.73373 0.59542 0.93440 0.89090 0.84146 0.14227 0.11224 0.12302 1.17426 0.81418 0.73431 0.60167 0.81469 0.89393 0.95683 0.03373 0.12202 0.22475 1.17433 0.81414 0.74483 0.59943 0.75573 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8.4612 -0.3343 -9.1371 -4.6724 -6407.0077 -834.6031 -295.9188 360.1234 91.8086 34.5266 5.1801 -7.9125 5.6760 -1021.1727 -1062.7203 -174.7450 -37.8001 -17.5600 -4.4587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:16,15,7,8,9,10,14,11,13,12,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.2,12.2,15.1/rA:30OO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3;s3;s1s7;s1s8;s3s4;s2s4;s5s12;s6s13;s5;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.529670 0.000000 2.895331 4.064246 0.000000 5.196949 2.351513 2.412507 0.000000 7.191358 3.636935 4.775287 2.706755 0.000000 9.414585 4.260823 7.070505 4.849198 2.855223 0.000000 2.483096 4.125465 1.486987 3.048598 5.074462 7.046688 0.000000 2.484573 5.245507 1.485061 3.722144 6.160624 8.502475 2.447564 0.000000 1.473404 5.620624 2.470597 4.348247 6.045466 8.146339 1.536585 2.875760 0.000000 1.471833 6.474582 2.467220 4.835530 6.966385 9.413731 2.871740 1.538458 2.408304 0.000000 4.307354 2.927712 1.476047 1.462812 4.156951 6.236833 2.474255 2.473779 3.810349 3.809143 0.000000 6.180584 1.272081 3.555204 1.375648 2.474768 3.809529 3.797322 4.883516 5.190805 6.017848 2.503629 0.000000 7.196034 2.431440 4.683326 2.416289 1.370715 2.432962 4.845444 6.089183 6.051378 7.070077 3.816960 1.513503 0.000000 8.374575 2.894360 5.953938 3.726506 2.433664 1.366690 5.946884 7.358602 7.172021 8.361141 5.031945 2.543086 1.417639 0.000000 8.352789 4.755894 6.076314 4.068782 1.362050 2.436870 6.294347 7.460299 7.144293 8.172529 5.517576 3.712549 2.327144 2.726123 0.000000 9.384149 5.003220 7.098244 4.955854 2.424685 1.367806 7.173146 8.524407 8.112407 9.308872 6.414100 4.232868 2.719518 2.322612 1.416940 0.000000 3.433510 3.602312 2.122091 2.688736 4.272489 6.082335 1.105413 3.400242 2.175044 3.859255 2.674896 3.175268 4.016625 5.044993 5.420982 6.217791 0.000000 2.772724 4.080361 2.158718 3.584305 5.780089 7.457428 1.117673 2.751940 2.178660 3.311850 2.802917 4.099692 5.311486 6.265841 7.024087 7.766961 1.798659 0.000000 2.770563 5.279868 2.166297 4.214527 6.814959 8.929694 2.760684 1.118121 3.316962 2.175431 2.814677 5.186381 6.537113 7.700249 8.151407 9.106828 3.771773 2.593449 0.000000 3.432943 5.583863 2.123707 3.891840 6.274324 8.727018 3.403343 1.107092 3.863423 2.173530 2.681445 5.140592 6.298999 7.613527 7.557787 8.680284 4.228049 3.766142 1.801261 0.000000 2.062294 6.038623 3.436173 5.092759 6.610791 8.451711 2.190666 3.856801 1.102267 3.334244 4.649029 5.732333 6.530545 7.512143 7.633547 8.485660 2.564509 2.483855 4.102313 4.895604 0.000000 2.123231 5.953055 2.748110 4.368872 5.685672 7.963330 2.177451 3.290407 1.111468 2.683492 4.085965 5.299789 5.937719 7.120404 6.679277 7.747090 2.484288 3.098452 4.005316 4.081669 1.810378 0.000000 2.122814 6.780854 2.739073 4.860690 6.675860 9.283786 3.281105 2.176534 2.681273 1.111514 4.078668 6.127316 6.993915 8.342198 7.792061 9.019149 4.072418 3.996288 3.094643 2.479300 3.667945 2.474681 0.000000 2.061534 7.357676 3.433590 5.795842 8.010407 10.461840 3.855248 2.192278 3.335130 1.102460 4.649305 6.979297 8.092453 9.380517 9.228260 10.373153 4.893208 4.100830 2.478630 2.560330 4.112828 3.668686 1.811030 0.000000 4.647161 2.442831 2.181511 2.075493 4.696304 6.342426 2.705549 2.966326 4.179066 4.349808 1.113473 2.545957 4.037494 5.034600 6.043313 6.745793 2.898489 2.584436 2.884503 3.318080 4.844328 4.684633 4.836263 5.097294 0.000000 4.801335 3.619627 2.095004 2.116730 4.629800 6.803979 3.395603 2.546267 4.563507 3.981509 1.107831 3.190137 4.410079 5.640019 5.958241 6.914108 3.725164 3.708181 2.911940 2.280673 5.498208 4.768272 4.191823 4.664274 1.800020 0.000000 5.335334 3.232615 2.696815 1.027198 2.217741 4.809106 3.406213 3.989929 4.444919 4.897524 2.159755 2.055978 2.487829 3.903201 3.523152 4.628569 2.995625 4.174702 4.699151 4.056859 5.246097 4.205091 4.687230 5.894633 3.009152 2.588101 0.000000 8.607898 2.592061 6.225778 4.101097 3.415948 2.113605 6.130165 7.574707 7.448668 8.657865 5.215620 2.754592 2.181843 1.092918 3.818858 3.313969 5.276835 6.255047 7.761358 7.881909 7.719422 7.552726 8.773008 9.637306 4.980494 5.851676 4.514130 0.000000 8.592889 5.703625 6.459274 4.671904 2.100021 3.427524 6.747727 7.776802 7.422171 8.352082 6.058727 4.573295 3.312244 3.820622 1.094501 2.196218 5.930124 7.588827 8.575333 7.810321 7.950702 6.809841 7.833907 9.394047 6.724236 6.418283 3.934320 4.913352 0.000000 10.337000 6.074577 8.125266 6.022848 3.415789 2.100766 8.179078 9.548520 9.041468 10.276348 7.484320 5.327481 3.814155 3.305881 2.194166 1.094638 7.204877 8.799580 10.163560 9.689655 9.381387 8.612363 9.929202 11.346520 7.838195 7.962267 5.633488 4.201919 2.555358 0.000000 1.3078577 0.2102165 0.2003537 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6820 LenP2D= 22559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.58D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -757.688956097295 -757.640175484463 0.048780612832 -757.627576348533 0.012599135930 -757.676492476192 -0.048916127659 -757.866827402949 -0.190334926757 -757.889235709307 -0.022408306358 -757.896994391576 -0.007758682270 -757.897840691866 -0.000846300290 -757.898006574533 -0.000165882667 -757.898040338118 -0.000033763585 -757.898046112655 -0.000005774537 -757.898157905810 -0.000111793155 -757.898157796455 0.000000109356 -757.898158266131 -0.000000469676 -757.898158367701 -0.000000101570 -757.898158430650 -0.000000062949 -757.898158432993 -0.000000002343 -757.898158433085 -0.000000000093 -757.898158433108 -0.000000000023 -757.898158433090 0.000000000019 -757.898158433 20 7.556724816163e+02 -3.922058210203e+03 1.332008250296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96063581e-02 1.03574267e+00 -8.67061069e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025347576 0.004372856 0.020750965 -0.004918746 -0.058791214 0.027178481 0.004968986 0.003758855 -0.008609449 0.016824158 -0.004192194 0.010661639 -0.001222878 0.024923557 -0.011958410 0.019511109 -0.004239883 0.007131948 -0.002165219 0.013104786 -0.000503839 -0.002284850 0.004390806 -0.010444970 0.011259233 0.004268661 0.006339319 -0.004047989 -0.011701162 -0.008217807 0.004048375 0.002020030 -0.010283440 -0.013658029 0.037717810 -0.022555523 -0.051412303 -0.009305279 -0.008167298 0.037489622 -0.018647771 0.018473671 -0.017468398 0.022587005 -0.015394691 0.024778078 0.002304832 0.005325041 0.006820161 -0.000838105 -0.001719587 -0.000938263 -0.005445094 0.012107703 -0.004388193 -0.008191954 0.009815338 0.001753134 -0.003801480 -0.005880107 -0.002247789 0.001600381 0.005798836 0.004774528 0.004721364 -0.009277115 0.004086335 0.003518568 -0.009883050 -0.005533233 -0.001764602 0.002844373 0.003825607 -0.007632420 0.009349586 -0.009895123 -0.007165532 -0.006334898 0.004337321 0.005777461 -0.003536351 -0.006301821 -0.006809664 0.001525690 0.001369432 0.007697163 -0.003322239 0.005984331 0.005762215 -0.001213814 0.058791214 0.014163270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -757.920157369304 -757.920206302124 -0.000048932819 -757.920204423210 0.000001878913 -757.920206851719 -0.000002428509 -757.920207040361 -0.000000188642 -757.920207068504 -0.000000028143 -757.920207069481 -0.000000000977 -757.920207069633 -0.000000000152 -757.920207069672 -0.000000000039 -757.920207069675 -0.000000000003 -757.920207070 10 7.544524011869e+02 -3.887957895504e+03 1.315812774671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761087 -18.744172 -14.045728 -14.038252 -14.032097 -14.005277 -10.014318 -9.977871 -9.972747 -9.970068 -9.965815 -9.965529 -9.943475 -9.941780 -9.931130 -9.925418 -0.958104 -0.934882 -0.927210 -0.874469 -0.859088 -0.827343 -0.739152 -0.703616 -0.676004 -0.631678 -0.620236 -0.592648 -0.590692 -0.540362 -0.517185 -0.501898 -0.491556 -0.473054 -0.457231 -0.443876 -0.425078 -0.424475 -0.422421 -0.413362 -0.407611 -0.383735 -0.380232 -0.373939 -0.362266 -0.355089 -0.350184 -0.344105 -0.320303 -0.316788 -0.312690 -0.274034 -0.270623 -0.260175 -0.231159 -0.230265 -0.211867 -0.206084 -0.180549 -0.116729 -0.094482 -0.014574 0.048984 0.066478 0.075517 0.078584 0.092896 0.099332 0.102694 0.110444 0.116144 0.118563 0.122838 0.128450 0.133619 0.139696 0.143916 0.156466 0.162139 0.162550 0.175888 0.184432 0.187395 0.191819 0.198861 0.201393 0.206078 0.213854 0.230782 0.240508 0.255051 0.261931 0.265070 0.270525 0.287524 0.294722 0.303908 0.308380 0.311687 0.317425 0.324127 0.329086 0.330593 0.353729 0.358068 0.363241 0.366013 0.369219 0.374479 0.381827 0.398493 0.406529 0.408214 0.426738 0.431570 0.448812 0.453518 0.463686 0.465110 0.476917 0.504748 0.525079 0.538152 0.556897 0.581983 0.596345 0.603665 0.639623 0.646280 0.666236 0.691214 0.699362 0.726828 0.743478 0.752134 0.796555 0.806349 0.817059 0.840941 0.850688 0.882639 0.886130 0.897206 0.901061 0.919025 0.930405 0.939729 0.947901 0.963576 0.990378 1.035193 1.052626 1.066983 1.090653 1.106560 1.110616 1.124402 1.126775 1.141175 1.170319 1.183152 1.208366 1.221200 1.241746 1.319001 1.356041 1.462545 1.472266 1.519867 1.537718 1.685772 1.706232 22.304085 22.363975 22.455812 22.535793 22.546363 22.556385 22.577835 22.606385 22.633560 22.647130 31.441938 31.510213 31.514434 31.520523 41.520068 41.551021 29.118344 29.117761 22.045814 22.046558 22.044442 22.049097 15.956791 15.953562 15.955168 15.955412 15.958907 15.954326 15.958515 15.958536 15.957714 15.957398 2.370579 2.380845 1.876649 1.998023 2.082157 2.051604 1.738741 1.500903 1.665872 1.762889 1.731902 1.555487 1.717147 1.647643 1.412343 1.358974 1.594895 1.245805 1.265961 1.413195 1.423402 1.261087 1.167904 1.176306 1.339446 1.474375 1.517950 1.500419 1.463183 1.409831 1.904889 1.485288 1.166887 1.532885 1.496875 1.929541 1.335891 2.048314 2.066514 2.014229 2.124676 2.245326 1.781023 1.884331 1.609938 2.055667 1.979448 2.105800 1.479747 1.261464 1.314304 1.471758 1.496484 1.326621 1.670314 1.383897 1.335062 1.439371 1.431257 1.261274 1.508334 1.463970 1.456825 1.489727 1.659247 1.579361 1.451762 1.432635 1.429875 1.253644 1.371308 1.594067 1.732621 1.310166 1.579464 1.873973 1.470207 1.461773 1.527390 1.892274 2.245397 1.673337 1.608154 1.631910 1.779101 1.794689 1.880211 1.967181 1.640081 2.025213 1.904583 1.963562 2.238203 2.135458 1.962273 2.473199 2.375676 2.069122 2.047694 1.966034 2.030578 2.766777 2.262879 1.929855 2.879281 2.035924 2.444278 2.072945 2.517680 2.771330 2.206073 2.196031 2.173131 2.248286 2.292706 2.275356 2.582803 2.259880 2.887700 2.563348 2.603726 2.671825 2.641980 2.693464 2.649360 2.684143 2.852488 2.827868 2.786854 2.825509 2.856137 2.714717 2.909354 3.049643 2.631348 2.757426 2.689811 2.693440 2.788441 2.639531 2.820143 2.636672 2.805057 2.689515 2.759174 2.917678 2.899621 2.800003 2.770858 3.708520 3.923932 3.187582 3.759737 3.694035 5.156401 5.161562 57.412805 57.410085 57.400394 57.397342 57.411389 57.396275 57.392178 57.381743 57.386100 57.389456 80.072306 80.070839 80.071491 80.070601 105.847508 105.844559 7.544524011869D+02 PT2061.199S Fri Jun 9 06:28:50 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.222625 -0.235514 -0.084886 -0.391367 -0.015087 0.024837 -0.361865 -0.370367 -0.335948 -0.330752 -0.315490 0.174983 0.051589 -0.343302 -0.317483 -0.260820 0.226740 0.206166 0.204499 0.221562 0.222353 0.194351 0.197215 0.220513 0.234226 0.244563 0.347656 0.301360 0.254504 0.258389 0.00000 -14.00528 -10.01432 -9.97787 -9.97275 -9.97007 -9.96581 -9.96553 -9.94348 -9.94178 -9.93113 -9.92542 -0.95810 -0.93488 -0.92721 -0.87447 -0.85909 -0.82734 -0.73915 -0.70362 -0.67600 -0.63168 -0.62024 -0.59265 -0.59069 -0.54036 -0.51718 -0.50190 -0.49156 -0.47305 -0.45723 -0.44388 -0.42508 -0.42447 -0.42242 -0.41336 -0.40761 -0.38373 -0.38023 -0.37394 -0.36227 -0.35509 -0.35018 -0.34411 -0.32030 -0.31679 -0.31269 -0.27403 -0.27062 -0.26018 -0.23116 -0.23026 -0.21187 -0.20608 -0.18055 -0.11673 -0.09448 -0.01457 0.04898 0.06648 0.07552 0.07858 0.09290 0.09933 0.10269 0.11044 0.11614 0.11856 0.12284 0.12845 0.13362 0.13970 0.14392 0.15647 0.16214 0.16255 0.17589 0.18443 0.18739 0.19182 0.19886 0.20139 0.20608 0.21385 0.23078 0.24051 0.25505 0.26193 0.26507 0.27052 0.28752 0.29472 0.30391 0.30838 0.31169 0.31743 0.32413 0.32909 0.33059 0.35373 0.35807 0.36324 0.36601 0.36922 0.37448 0.38183 0.39849 0.40653 0.40821 0.42674 0.43157 0.44881 0.45352 0.46369 0.46511 0.47692 0.50475 0.52508 0.53815 0.55690 0.58198 0.59635 0.60367 0.63962 0.64628 0.66624 0.69121 0.69936 0.72683 0.74348 0.75213 0.79655 0.80635 0.81706 0.84094 0.85069 0.88264 0.88613 0.89721 0.90106 0.91902 0.93040 0.93973 0.94790 0.96358 0.99038 1.03519 1.05263 1.06698 1.09065 1.10656 1.11062 1.12440 1.12677 1.14118 1.17032 1.18315 1.20837 1.22120 1.24175 1.31900 1.35604 1.46255 1.47227 1.51987 1.53772 1.68577 1.70623 22.30409 22.36397 22.45581 22.53579 22.54636 22.55638 22.57784 22.60639 22.63356 22.64713 31.44194 31.51021 31.51443 31.52052 41.52007 41.55102 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 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6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13243 0.85935 0.95031 0.90178 1.07173 1.27196 1.05628 0.31201 0.42645 0.26430 1.13253 0.85919 0.97364 0.85850 1.28418 1.04482 1.04497 0.45114 0.29914 0.31351 1.15940 0.83090 0.83173 0.73480 0.91223 1.07076 1.03031 0.07731 0.27145 0.18083 1.15916 0.83110 0.82656 0.71160 0.97676 1.06784 1.06979 0.11746 0.30888 0.29210 1.15977 0.83030 0.88790 0.76274 1.09005 0.88873 0.93989 0.21686 0.07161 0.19796 1.15986 0.83023 0.89933 0.76294 1.08789 0.87457 0.92954 0.20175 0.06065 0.18777 1.17432 0.81420 0.73378 0.61066 0.93430 0.89615 0.80897 0.14447 0.12310 0.09750 1.17432 0.81422 0.73374 0.61056 0.80773 0.89622 0.93288 0.04984 0.12913 0.20013 1.17441 0.81415 0.74459 0.61470 0.74183 0.89417 0.95049 0.05996 0.12854 0.19330 1.17441 0.81415 0.74439 0.61237 0.94595 0.88712 0.75313 0.17100 0.12515 0.08551 1.17433 0.81426 0.73729 0.64415 0.76301 0.86495 0.98857 0.00856 0.10379 0.22121 1.17451 0.81406 0.79127 0.22157 0.87444 0.82378 0.80374 0.10786 0.10793 0.09801 1.17441 0.81395 0.77238 0.41272 0.92122 0.82601 0.82183 0.06778 0.03778 0.09040 1.17443 0.81412 0.77362 0.49659 0.85629 0.86128 0.86308 0.11841 0.17004 0.19192 1.17443 0.81420 0.77557 0.46739 0.86323 0.85814 0.86424 0.10682 0.17881 0.19323 1.17445 0.81423 0.77671 0.46535 0.94064 0.83101 0.80661 0.16870 0.12479 0.13503 0.51256 0.26507 0.50921 0.28725 0.50978 0.28957 0.51344 0.27602 0.51546 0.26572 0.51204 0.29627 0.51200 0.29505 0.51560 0.26879 0.50715 0.25331 0.51501 0.26152 0.47836 0.17699 0.50834 0.20099 0.51347 0.23750 0.51295 0.23639 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.246594 -0.261608 -0.099733 -0.361245 -0.045812 0.005464 -0.337458 -0.348781 -0.316136 -0.313180 -0.320103 0.182826 0.061528 -0.319773 -0.296067 -0.237507 0.222366 0.203533 0.200642 0.210547 0.218825 0.191691 0.192948 0.215610 0.239536 0.223465 0.344649 0.290675 0.249028 0.250665 0.00000 1.07149861e-01 7.67239065e-01 -1.32228025e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2723 1.9501 -3.3609 3.8952 -102.6436 -94.1121 -93.7394 14.3131 -1.1445 2.5479 -5.8119 2.7196 3.0923 14.3131 -1.1445 2.5479 76.3015 10.8413 -8.1264 20.6872 -3.7255 -76.5718 1.7765 4.5794 -15.9257 -11.3936 -6488.9350 -745.4882 -462.5772 277.6438 60.5655 -10.2367 34.8512 10.8167 36.0071 -1036.4033 -1059.5000 -191.4401 -57.6407 -22.0838 -14.4153 0 -757.9202071 4.726E-9 2.818E-5 -4.3209808,2.0219466,2.2990342,10.6414621,-0.8509029,1.8943378 C01[X(C10H14N4O2)] 0.1071499 0.7672391 -1.3222802 @ -0.000088653 -0.000023523 0.000030594 -0.000019412 -0.000013501 0.000018155 0.000002982 0.000003719 -0.000067640 -0.000001716 0.000022617 -0.000005434 -0.000004408 -0.000021735 0.000008029 -0.000018331 -0.000002553 -0.000000841 -0.000023567 0.000033146 0.000099936 -0.000052261 -0.000022097 0.000002597 0.000136236 0.000016372 -0.000009961 0.000032282 -0.000023645 -0.000071624 0.000023063 -0.000048594 0.000024172 0.000039117 0.000037954 -0.000015892 -0.000003409 -0.000009536 0.000018736 -0.000001055 0.000000552 -0.000012759 0.000030650 -0.000008494 0.000000143 -0.000008730 0.000008305 0.000011066 -0.000000211 -0.000005012 -0.000018512 -0.000010170 0.000018244 -0.000023041 0.000007129 0.000024482 -0.000003612 0.000011388 -0.000003234 0.000005146 -0.000009694 0.000019438 -0.000015253 -0.000016879 0.000001892 -0.000001795 -0.000001811 -0.000009413 0.000002290 -0.000004209 0.000009357 -0.000006184 -0.000003570 0.000024465 -0.000006888 -0.000008411 0.000001900 0.000009827 -0.000014638 -0.000023121 0.000015543 0.000004399 0.000016640 0.000014336 -0.000000436 -0.000010229 -0.000001941 0.000004324 -0.000014397 0.000000806 208.1325999999999 AuxInfo=1/0/N:16,15,7,8,9,10,14,11,13,12,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.2,12.2,15.1/rA:30OO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3;s3;s1s7;s1s8;s3s4;s2s4;s5s12;s6s13;s5;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000070374 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1325999999999 0 1 AuxInfo=1/0/N:16,15,7,8,9,10,14,11,13,12,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.2,12.2,15.1/rA:30OO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3;s3;s1s7;s1s8;s3s4;s2s4;s5s12;s6s13;s5;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24529.inp" -scrdir="/scratch/" chk=000070374-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 000070374 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000209 0.000050 0.087144 0.031391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.946685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.7724729554 188 440 188 59 59 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:16,15,7,8,9,10,14,11,13,12,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.2,12.2,15.1/rA:30OO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3;s3;s1s7;s1s8;s3s4;s2s4;s5s12;s6s13;s5;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.529670 0.000000 2.895332 4.064246 0.000000 5.196949 2.351513 2.412506 0.000000 7.191358 3.636935 4.775287 2.706756 0.000000 9.414586 4.260824 7.070504 4.849199 2.855223 0.000000 2.483096 4.125465 1.486987 3.048598 5.074462 7.046688 0.000000 2.484573 5.245507 1.485062 3.722143 6.160625 8.502476 2.447564 0.000000 1.473404 5.620624 2.470598 4.348247 6.045466 8.146339 1.536585 2.875761 0.000000 1.471833 6.474582 2.467221 4.835530 6.966385 9.413732 2.871740 1.538458 2.408304 0.000000 4.307354 2.927712 1.476046 1.462812 4.156951 6.236833 2.474254 2.473779 3.810350 3.809143 0.000000 6.180585 1.272081 3.555203 1.375649 2.474768 3.809529 3.797323 4.883517 5.190806 6.017849 2.503630 0.000000 7.196034 2.431440 4.683325 2.416289 1.370715 2.432963 4.845444 6.089183 6.051379 7.070078 3.816961 1.513503 0.000000 8.374575 2.894360 5.953938 3.726507 2.433664 1.366690 5.946884 7.358602 7.172021 8.361142 5.031946 2.543086 1.417638 0.000000 8.352789 4.755893 6.076313 4.068782 1.362050 2.436870 6.294346 7.460299 7.144294 8.172529 5.517576 3.712548 2.327144 2.726123 0.000000 9.384149 5.003221 7.098244 4.955855 2.424684 1.367806 7.173146 8.524408 8.112408 9.308872 6.414101 4.232868 2.719518 2.322612 1.416940 0.000000 3.433510 3.602312 2.122090 2.688736 4.272489 6.082335 1.105413 3.400242 2.175045 3.859256 2.674895 3.175268 4.016625 5.044992 5.420982 6.217791 0.000000 2.772725 4.080361 2.158718 3.584305 5.780090 7.457428 1.117674 2.751940 2.178661 3.311851 2.802917 4.099693 5.311486 6.265841 7.024087 7.766961 1.798659 0.000000 2.770564 5.279868 2.166297 4.214526 6.814960 8.929694 2.760685 1.118121 3.316962 2.175431 2.814677 5.186382 6.537113 7.700249 8.151407 9.106828 3.771773 2.593449 0.000000 3.432943 5.583863 2.123708 3.891840 6.274324 8.727019 3.403343 1.107091 3.863423 2.173530 2.681445 5.140592 6.298999 7.613527 7.557787 8.680284 4.228049 3.766142 1.801259 0.000000 2.062293 6.038623 3.436173 5.092759 6.610792 8.451711 2.190666 3.856801 1.102267 3.334244 4.649029 5.732333 6.530546 7.512143 7.633547 8.485661 2.564509 2.483855 4.102313 4.895604 0.000000 2.123231 5.953055 2.748111 4.368872 5.685672 7.963330 2.177450 3.290407 1.111468 2.683493 4.085965 5.299789 5.937719 7.120404 6.679277 7.747090 2.484288 3.098452 4.005316 4.081670 1.810378 0.000000 2.122814 6.780853 2.739074 4.860689 6.675860 9.283786 3.281105 2.176535 2.681273 1.111514 4.078668 6.127316 6.993915 8.342198 7.792060 9.019148 4.072419 3.996289 3.094643 2.479301 3.667945 2.474682 0.000000 2.061534 7.357676 3.433590 5.795842 8.010408 10.461841 3.855248 2.192278 3.335131 1.102460 4.649305 6.979297 8.092453 9.380518 9.228260 10.373153 4.893209 4.100831 2.478630 2.560330 4.112828 3.668687 1.811030 0.000000 4.647162 2.442830 2.181511 2.075492 4.696304 6.342426 2.705549 2.966326 4.179067 4.349808 1.113473 2.545957 4.037493 5.034600 6.043312 6.745793 2.898488 2.584436 2.884503 3.318079 4.844328 4.684633 4.836263 5.097295 0.000000 4.801335 3.619627 2.095003 2.116730 4.629801 6.803979 3.395603 2.546266 4.563507 3.981509 1.107831 3.190137 4.410079 5.640019 5.958241 6.914109 3.725164 3.708180 2.911939 2.280673 5.498207 4.768272 4.191823 4.664274 1.800020 0.000000 5.335334 3.232616 2.696814 1.027198 2.217741 4.809106 3.406213 3.989930 4.444919 4.897524 2.159755 2.055979 2.487829 3.903201 3.523152 4.628569 2.995625 4.174702 4.699151 4.056859 5.246097 4.205091 4.687229 5.894633 3.009152 2.588101 0.000000 8.607898 2.592061 6.225777 4.101097 3.415949 2.113606 6.130164 7.574707 7.448668 8.657865 5.215620 2.754591 2.181843 1.092918 3.818858 3.313970 5.276834 6.255046 7.761358 7.881909 7.719422 7.552725 8.773008 9.637306 4.980493 5.851676 4.514131 0.000000 8.592889 5.703626 6.459274 4.671905 2.100021 3.427524 6.747727 7.776802 7.422172 8.352082 6.058728 4.573296 3.312245 3.820622 1.094501 2.196218 5.930124 7.588827 8.575334 7.810321 7.950703 6.809841 7.833907 9.394048 6.724236 6.418284 3.934320 4.913353 0.000000 10.337000 6.074578 8.125266 6.022849 3.415789 2.100766 8.179078 9.548520 9.041469 10.276349 7.484321 5.327481 3.814156 3.305881 2.194167 1.094639 7.204877 8.799580 10.163561 9.689655 9.381388 8.612363 9.929202 11.346521 7.838195 7.962268 5.633488 4.201919 2.555358 0.000000 C10H14N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:16,15,7,8,9,10,14,11,13,12,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:1.3,2.3,7.3,9.3,10.3,11.2,12.2,15.1/rA:30OO1NNN2N2CCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s3;s3;s1s7;s1s8;s3s4;s2s4;s5s12;s6s13;s5;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3078574 0.2102165 0.2003537 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= 7750 NPrTT= 39718 LenC2= 6820 LenP2D= 22559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.58D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -757.718668122448 -757.663725419156 0.054942703292 -757.645284556708 0.018440862448 -757.660408872627 -0.015124315918 -757.897211462989 -0.236802590362 -757.912758154627 -0.015546691639 -757.919290189648 -0.006532035021 -757.920051075339 -0.000760885690 -757.920159233553 -0.000108158214 -757.920183874913 -0.000024641361 -757.920186924244 -0.000003049331 -757.920153334434 0.000033589810 -757.920153154799 0.000000179635 -757.920153575859 -0.000000421060 -757.920153664431 -0.000000088572 -757.920153733263 -0.000000068832 -757.920153734936 -0.000000001673 -757.920153735019 -0.000000000083 -757.920153735046 -0.000000000027 -757.920153735034 0.000000000013 -757.920153735 20 7.544527195233e+02 -3.887958408293e+03 1.315813062079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208755. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 2.74D+02 8.25D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.07D+02 2.20D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 5.31D-01 7.85D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 4.20D-04 2.90D-03. 60 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 6.71D-08 4.87D-05. 8 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 6.19D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 9.86D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.776 13.915 127.514 -15.843 13.877 105.483 288.754 23.157 255.850 -40.975 60.711 197.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1550S Fri Jun 9 06:35:35 2017 -18.76107 -18.74416 -14.04572 -14.03825 -14.03210 -14.00527 -10.01432 -9.97786 -9.97274 -9.97006 -9.96581 -9.96553 -9.94348 -9.94177 -9.93113 -9.92541 -0.95810 -0.93487 -0.92722 -0.87447 -0.85908 -0.82734 -0.73914 -0.70362 -0.67600 -0.63167 -0.62023 -0.59265 -0.59069 -0.54036 -0.51719 -0.50190 -0.49155 -0.47306 -0.45721 -0.44387 -0.42507 -0.42448 -0.42242 -0.41335 -0.40761 -0.38373 -0.38023 -0.37393 -0.36227 -0.35509 -0.35018 -0.34411 -0.32031 -0.31678 -0.31269 -0.27403 -0.27062 -0.26017 -0.23116 -0.23026 -0.21186 -0.20608 -0.18054 -0.11672 -0.09448 -0.01457 0.04900 0.06648 0.07552 0.07859 0.09291 0.09935 0.10271 0.11045 0.11615 0.11856 0.12285 0.12845 0.13362 0.13970 0.14392 0.15647 0.16214 0.16255 0.17589 0.18444 0.18740 0.19183 0.19887 0.20140 0.20609 0.21387 0.23079 0.24067 0.25507 0.26196 0.26510 0.27054 0.28756 0.29474 0.30392 0.30838 0.31171 0.31744 0.32415 0.32909 0.33061 0.35376 0.35809 0.36327 0.36602 0.36924 0.37451 0.38184 0.39851 0.40655 0.40826 0.42674 0.43158 0.44882 0.45354 0.46370 0.46513 0.47692 0.50475 0.52508 0.53818 0.55689 0.58200 0.59636 0.60368 0.63962 0.64627 0.66624 0.69124 0.69937 0.72685 0.74349 0.75213 0.79656 0.80637 0.81705 0.84095 0.85075 0.88266 0.88613 0.89726 0.90106 0.91903 0.93042 0.93974 0.94790 0.96357 0.99036 1.03524 1.05262 1.06706 1.09069 1.10659 1.11064 1.12441 1.12678 1.14118 1.17033 1.18316 1.20837 1.22121 1.24175 1.31902 1.35608 1.46256 1.47227 1.51987 1.53773 1.68578 1.70624 22.30409 22.36397 22.45582 22.53579 22.54636 22.55639 22.57783 22.60639 22.63357 22.64713 31.44194 31.51021 31.51444 31.52053 41.52008 41.55103 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.246614 -0.261641 -0.099587 -0.361230 -0.045961 0.005345 -0.337479 -0.348854 -0.316067 -0.313226 -0.320120 0.182843 0.061651 -0.319713 -0.296024 -0.237463 0.222350 0.203518 0.200655 0.210559 0.218827 0.191662 0.192954 0.215625 0.239544 0.223434 0.344648 0.290663 0.249034 0.250669 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N N C C C C C C C C C C -0.246614 -0.261641 -0.099587 -0.016582 -0.045961 0.005345 0.088389 0.062359 0.094422 0.095352 0.142858 0.182843 0.061651 -0.029049 -0.046990 0.013206 0.00000 -1.32051360e-01 -1.03947555e+00 -1.11853965e+00 1.85776458e+02 1.39145662e+01 1.27514200e+02 -1.58426422e+01 1.38766043e+01 1.05483047e+02 -10.5991 -8.2219 -0.0006 -0.0003 0.0004 4.1253 22.6842 30.3735 35.9945 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3398 30.1330 35.0554 72.7229 115.5429 133.2701 185.6852 216.2329 245.8245 251.1016 293.5432 319.9386 367.7449 388.3154 412.4529 440.9410 455.8403 467.0435 530.6659 591.5954 604.9440 699.4376 709.0336 749.2621 770.5294 774.9720 803.8828 833.8030 843.2962 860.3223 898.0563 960.4588 960.8529 980.7645 994.0392 1004.6668 1025.4117 1035.5235 1052.3110 1068.1219 1084.7689 1107.4497 1129.6518 1148.5743 1163.3523 1167.9236 1192.3202 1230.4438 1237.0213 1262.2737 1271.3081 1282.8730 1288.9329 1296.8580 1332.2911 1346.2064 1362.5947 1371.2289 1382.5660 1394.5868 1432.8837 1442.3806 1447.9412 1451.6704 1459.6952 1480.2556 1497.8074 1499.9171 1534.5446 1611.8215 2878.5069 2890.1575 2932.6511 2954.7215 2958.4674 3006.7152 3023.9592 3043.1392 3082.9250 3086.5008 3141.6255 3165.5084 3176.1220 3478.2766 5.5309 4.7555 3.7054 7.9539 4.8440 4.4809 3.4160 3.2820 4.4760 2.4186 4.7133 2.3140 3.1648 1.9346 4.5892 8.4255 6.5720 2.9112 4.5082 2.0468 7.4788 6.3626 5.6170 1.6087 2.2175 2.3206 3.9735 3.2002 1.7589 1.5285 2.6238 1.3801 1.5570 4.9901 2.9345 3.3493 2.1924 2.6087 1.9462 2.5348 3.6199 2.3744 2.5810 2.1021 2.8579 2.4672 1.0757 1.2802 3.8120 2.2933 1.3023 1.4547 1.3397 1.4171 1.2529 1.2513 1.4069 1.2604 1.8371 1.3680 1.9340 1.0831 1.0790 1.0978 1.1033 1.1496 2.1421 6.3110 4.9800 9.3668 1.0695 1.0691 1.0628 1.0666 1.0666 1.0981 1.0904 1.0905 1.0962 1.0977 1.0885 1.0976 1.0951 1.0771 0.0016 0.0025 0.0027 0.0248 0.0381 0.0469 0.0694 0.0904 0.1594 0.0898 0.2393 0.1396 0.2522 0.1719 0.4600 0.9652 0.8046 0.3741 0.7480 0.4221 1.6126 1.8339 1.6638 0.5321 0.7757 0.8212 1.5129 1.3108 0.7370 0.6666 1.2468 0.7501 0.8470 2.8281 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