Gaussian 09 GINC-KIMIK2062 CBGUSER 000027965 EM64L-G09RevD.01 29-Apr-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 188.1411999999999 0 1 AuxInfo=1/0/N:13,14,15,12,10,9,8,6,4,11,5,7,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2s4;s5;s7;s1s9;s10s11;s3;s3;s1;s6;s6;s8;s2;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21337.inp" -scrdir="/scratch/" chk=000027965.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000027965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 11 15 7 8 19 6 13 14 5 6 8 7 9 16 17 10 18 11 20 12 21 12 22 23 24 25 26 27 28 29 30 31 1.363 1.4259 1.3767 1.369 1.0106 1.4697 1.4599 1.4599 1.423 1.4765 1.376 1.3966 1.409 1.0983 1.0978 1.3994 1.0813 1.3996 1.0865 1.3978 1.085 1.3935 1.0854 1.0967 1.0945 1.0966 1.0958 1.0961 1.0957 1.095 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 7 7 8 6 6 13 5 5 6 4 4 7 3 3 3 4 4 16 2 2 5 2 2 4 5 5 11 7 7 12 1 1 9 10 10 11 3 3 3 23 23 24 3 3 3 26 26 27 1 1 1 29 29 30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 8 19 19 13 14 14 6 8 8 7 9 9 4 16 17 16 17 17 5 10 10 4 18 18 11 20 20 12 21 21 9 12 12 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.0022 110.1842 124.8598 124.956 110.1916 110.1961 110.7382 126.553 107.7135 125.7335 107.0674 134.163 118.7696 112.9239 109.0856 110.103 107.4536 110.5971 106.4229 107.1091 130.2293 122.6616 107.9258 120.2928 131.7811 119.1968 120.7784 120.0248 117.5494 121.4039 121.0467 119.5181 119.6992 120.7827 121.0399 115.3679 123.5923 110.1135 112.754 112.2471 105.2968 107.6001 108.4746 110.5661 112.3317 110.6613 108.2422 106.4968 108.3281 107.1331 111.6232 111.6174 106.8648 106.8627 112.3615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 8 8 19 19 7 7 19 19 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 9 9 4 4 7 7 2 2 5 5 5 5 20 20 7 7 21 21 1 1 9 9 1 1 1 1 1 2 2 2 2 2 2 2 2 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 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 15 15 15 7 7 7 7 8 8 8 8 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 9 12 29 30 31 5 10 5 10 4 18 4 18 4 16 17 4 16 17 23 24 25 23 24 25 26 27 28 26 27 28 7 9 7 9 3 16 17 3 16 17 2 18 2 18 2 10 2 10 11 20 11 20 12 21 12 21 1 12 1 12 11 22 11 22 10 22 10 22 -179.9507 0.0152 179.9841 63.3195 -63.357 0.0056 179.997 -179.9711 0.0203 -0.0071 -179.844 179.9697 0.1328 -60.0014 -179.4026 64.1601 177.4998 58.0986 -58.3387 -176.7652 65.9598 -56.9166 -54.586 -171.861 65.2626 -177.4129 61.5512 -59.6621 60.4105 -60.6254 178.1613 179.9724 -0.0239 -0.0022 -179.9985 135.0289 -104.6318 11.1387 -45.0009 75.3384 -168.8911 0.0056 179.8167 -179.9692 -0.1581 -0.002 -179.9942 179.9949 0.0027 -179.9966 0.0194 0.0075 -179.9766 -179.9938 0.0049 -0.0036 179.9952 179.9486 -0.0169 -0.0672 179.9672 -0.0059 -179.9938 179.9953 0.0074 -179.9491 0.0377 0.0163 -179.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6853 LenP2D= 22887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.66D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00526 0.00898 0.00926 0.01333 0.01652 0.01948 0.02016 0.02036 0.02052 0.02074 0.02099 0.02114 0.02127 0.02139 0.02152 0.02167 0.02298 0.02486 0.03068 0.05188 0.06643 0.07082 0.07165 0.07541 0.07557 0.09975 0.10209 0.10683 0.13704 0.14859 0.15506 0.15989 0.15997 0.15998 0.16000 0.16000 0.16004 0.16009 0.16019 0.16039 0.16094 0.16233 0.16274 0.17898 0.18301 0.22123 0.22654 0.23157 0.23457 0.24205 0.24616 0.25026 0.25435 0.30437 0.33411 0.33891 0.33955 0.34087 0.34095 0.34155 0.34174 0.34202 0.34221 0.34288 0.34396 0.34874 0.35221 0.35398 0.35707 0.35919 0.35993 0.36251 0.37560 0.38552 0.40020 0.41291 0.41937 0.44309 0.45595 0.45866 0.46393 0.46478 0.47064 0.50014 0.52312 0.53830 RFO step: Lambda=-6.60371199D-09. 1 2 3 0.00215494 0.00000255 0.00000000 0.00000132 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.67251 2.75986 2.65043 2.65049 1.92161 2.80849 2.79304 2.78943 2.74579 2.85331 2.63554 2.72683 2.67765 2.09596 2.12038 2.66079 2.05575 2.66488 2.06759 2.66708 2.07073 2.69982 2.06690 2.08810 2.08410 2.11692 2.08815 2.11769 2.08792 2.07968 2.09475 2.09476 2.05156 1.90409 2.19078 2.18816 1.96353 1.95659 1.95130 2.21592 1.86308 2.20351 1.87325 2.32982 2.08012 1.96831 1.86878 1.94793 1.91781 1.90603 1.85094 1.86874 2.28634 2.12811 1.91562 2.13068 2.23682 2.07344 2.13427 2.07548 2.06345 2.12380 2.09594 2.00804 2.15503 2.12012 2.10114 2.07729 2.10476 1.91447 1.91281 1.97010 1.89276 1.88718 1.88477 1.91210 1.98101 1.91641 1.88009 1.88643 1.88521 1.83550 1.94838 1.94847 1.91086 1.91085 1.90828 3.14027 -0.00033 -3.14132 1.07123 -1.07066 -0.00122 3.14084 3.12224 -0.01888 0.00317 3.13260 -3.12032 0.00910 -1.21411 2.95749 0.93915 2.85211 0.74052 -1.27782 3.03167 0.95548 -1.14590 -1.03173 -3.10792 1.07389 -3.06677 1.11424 -0.99758 0.99289 -1.10928 3.06209 3.10693 -0.03541 0.00294 -3.13940 2.62990 -1.56988 0.45356 -0.55634 1.52706 -2.73269 -0.00375 -3.13224 -3.10809 0.04661 -0.00107 3.14011 3.14115 -0.00086 -3.13860 0.00578 0.00218 -3.13663 3.14050 -0.00170 -0.00056 3.14042 3.14042 -0.00214 -0.00386 3.13676 0.00065 3.14070 -3.14035 -0.00029 3.14125 0.00122 0.00071 -3.13932 0.00002 0.00001 0.00000 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0.00001 0.00002 0.00011 0.00012 -0.00001 -0.00011 -0.00012 -0.00021 0.00068 0.00062 0.00065 0.00077 0.00072 0.00075 0.00025 0.00024 0.00025 0.00013 0.00012 0.00013 0.00006 0.00004 0.00005 0.00014 0.00012 0.00013 0.00017 0.00013 -0.00001 -0.00005 -0.00291 -0.00291 -0.00287 -0.00269 -0.00269 -0.00265 0.00002 0.00013 -0.00017 -0.00006 0.00000 -0.00001 0.00004 0.00002 0.00007 0.00002 0.00002 -0.00002 -0.00007 -0.00003 -0.00005 -0.00001 -0.00008 -0.00004 -0.00003 0.00000 0.00003 0.00004 -0.00001 0.00000 0.00005 0.00004 0.00002 0.00001 0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00006 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00005 -0.00009 -0.00006 0.00006 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00008 0.00001 0.00006 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00025 -0.00029 0.00023 0.00026 0.00023 0.00002 0.00005 0.00018 0.00021 -0.00004 -0.00020 -0.00019 -0.00035 0.00064 0.00060 0.00061 0.00083 0.00079 0.00081 0.00025 0.00028 0.00025 0.00004 0.00007 0.00004 0.00004 0.00002 0.00003 0.00023 0.00021 0.00022 0.00017 0.00009 -0.00003 -0.00011 -0.00296 -0.00299 -0.00296 -0.00272 -0.00275 -0.00272 0.00004 0.00021 -0.00016 0.00001 0.00000 -0.00003 0.00007 0.00004 0.00012 0.00006 0.00003 -0.00003 -0.00010 -0.00007 -0.00006 -0.00003 -0.00012 -0.00008 -0.00006 -0.00002 0.00001 0.00005 -0.00002 0.00002 0.00011 0.00006 0.00006 0.00002 2.67255 2.75989 2.65043 2.65046 1.92161 2.80857 2.79305 2.78944 2.74579 2.85330 2.63556 2.72683 2.67765 2.09595 2.12038 2.66079 2.05575 2.66487 2.06759 2.66709 2.07073 2.69981 2.06690 2.08810 2.08410 2.11692 2.08815 2.11768 2.08793 2.07968 2.09474 2.09475 2.05153 1.90409 2.19077 2.18817 1.96348 1.95650 1.95124 2.21598 1.86306 2.20348 1.87326 2.32982 2.08010 1.96834 1.86871 1.94794 1.91788 1.90598 1.85096 1.86873 2.28632 2.12813 1.91563 2.13063 2.23685 2.07344 2.13427 2.07547 2.06344 2.12380 2.09594 2.00802 2.15504 2.12013 2.10112 2.07727 2.10479 1.91443 1.91280 1.97009 1.89277 1.88720 1.88480 1.91210 1.98098 1.91639 1.88012 1.88643 1.88522 1.83547 1.94836 1.94847 1.91085 1.91086 1.90832 3.14002 -0.00062 -3.14109 1.07150 -1.07043 -0.00120 3.14090 3.12242 -0.01867 0.00313 3.13240 -3.12052 0.00875 -1.21347 2.95808 0.93976 2.85294 0.74131 -1.27701 3.03193 0.95576 -1.14565 -1.03168 -3.10785 1.07393 -3.06673 1.11427 -0.99754 0.99311 -1.10907 3.06231 3.10711 -0.03532 0.00291 -3.13951 2.62695 -1.57287 0.45060 -0.55906 1.52431 -2.73541 -0.00371 -3.13203 -3.10825 0.04662 -0.00106 3.14008 3.14122 -0.00082 -3.13848 0.00584 0.00221 -3.13666 3.14040 -0.00177 -0.00062 3.14039 3.14030 -0.00222 -0.00392 3.13674 0.00065 3.14076 -3.14037 -0.00027 3.14136 0.00128 0.00078 -3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.008554 0.002155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.649983e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 11 15 7 8 19 6 13 14 5 6 8 7 9 16 17 10 18 11 20 12 21 12 22 23 24 25 26 27 28 29 30 31 1.4142 1.4605 1.4025 1.4026 1.0169 1.4862 1.478 1.4761 1.453 1.5099 1.3947 1.443 1.417 1.1091 1.1221 1.408 1.0879 1.4102 1.0941 1.4114 1.0958 1.4287 1.0938 1.105 1.1029 1.1202 1.105 1.1206 1.1049 1.1005 1.1085 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 7 7 8 6 6 13 5 5 6 4 4 7 3 3 3 4 4 16 2 2 5 2 2 4 5 5 11 7 7 12 1 1 9 10 10 11 3 3 3 23 23 24 3 3 3 26 26 27 1 1 1 29 29 30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 8 19 19 13 14 14 6 8 8 7 9 9 4 16 17 16 17 17 5 10 10 4 18 18 11 20 20 12 21 21 9 12 12 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.5456 109.0962 125.5223 125.3726 112.502 112.1046 111.8013 126.9629 106.7466 126.2521 107.3292 133.4887 119.1821 112.7758 107.0734 111.608 109.8827 109.2072 106.0509 107.0707 130.9974 121.9318 109.7568 122.0787 128.1601 118.7993 122.2844 118.9161 118.2268 121.6849 120.0883 115.0522 123.474 121.4737 120.3862 119.0197 120.5941 109.6912 109.5958 112.8783 108.4473 108.1274 107.9891 109.5553 113.5034 109.802 107.7213 108.0847 108.0144 105.1663 111.6338 111.6391 109.4842 109.4834 109.3366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 8 8 19 19 7 7 19 19 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 9 9 4 4 7 7 2 2 5 5 5 5 20 20 7 7 21 21 1 1 9 1 1 1 1 1 2 2 2 2 2 2 2 2 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 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 15 15 15 7 7 7 7 8 8 8 8 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 9 12 29 30 31 5 10 5 10 4 18 4 18 4 16 17 4 16 17 23 24 25 23 24 25 26 27 28 26 27 28 7 9 7 9 3 16 17 3 16 17 2 18 2 18 2 10 2 10 11 20 11 20 12 21 12 21 1 12 1 12 11 22 11 22 10 22 10 179.9242 -0.0191 -179.9845 61.3772 -61.3445 -0.0699 179.957 178.8913 -1.0819 0.1817 179.4847 -178.7814 0.5216 -69.5633 169.4516 53.8092 163.4138 42.4287 -73.2137 173.7019 54.7449 -65.6552 -59.1136 -178.0706 61.5293 -175.7132 63.8415 -57.1568 56.8882 -63.5571 175.4446 178.0142 -2.0287 0.1685 -179.8743 150.6823 -89.9473 25.987 -31.8762 87.4943 -156.5714 -0.215 -179.4639 -178.0804 2.6707 -0.0611 179.9151 179.9745 -0.0494 -179.8285 0.3312 0.1247 -179.7156 179.9374 -0.0976 -0.0323 179.9327 179.933 -0.1224 -0.2212 179.7234 0.037 179.949 -179.9285 -0.0166 179.9806 0.07 0.0408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:13,14,15,12,10,9,8,6,4,11,5,7,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2s4;s5;s7;s1s9;s10s11;s3;s3;s1;s6;s6;s8;s2;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.482541 0.000000 6.791148 4.272760 0.000000 4.983209 2.219696 2.455683 0.000000 3.667020 2.230912 3.703734 1.423016 0.000000 5.608228 3.650902 1.469663 1.476495 2.589917 0.000000 4.126943 1.376678 4.619412 2.267601 1.396592 3.703056 0.000000 5.909499 1.369031 3.013061 1.375952 2.260463 2.538944 2.251686 0.000000 2.386748 3.557548 4.497549 2.608505 1.409047 3.288727 2.414561 3.655230 0.000000 3.667896 2.518345 5.951145 3.611920 2.453219 4.987935 1.399403 3.621665 2.830549 0.000000 1.362992 4.121477 5.841007 3.812565 2.422494 4.667178 2.763970 4.612664 1.399638 2.429888 0.000000 2.383597 3.722923 6.447382 4.194042 2.800337 5.355860 2.391992 4.597216 2.428393 1.397805 1.393478 0.000000 6.639373 4.382412 1.459950 2.891254 3.817679 2.402611 4.620897 3.380643 4.515217 5.823897 5.723999 6.277110 0.000000 7.638989 5.685111 1.459867 3.734372 4.907898 2.402609 5.962498 4.398849 5.469662 7.268913 6.854777 7.631725 2.402513 0.000000 1.425943 6.310729 8.118644 6.188172 4.799720 6.951363 4.935904 6.956948 3.671850 4.098314 2.378214 2.701469 7.894903 9.027690 0.000000 6.094291 4.065042 2.102802 2.087844 3.170202 1.098308 4.204125 2.926144 3.839976 5.479368 5.186035 5.864586 3.352701 2.625522 7.430691 0.000000 5.037654 4.325563 2.115207 2.127344 2.720794 1.097784 4.045277 3.415401 2.920770 5.162664 4.311357 5.243313 2.689916 2.642777 6.438132 1.758743 0.000000 6.986267 2.129964 3.042324 2.246094 3.327335 2.984568 3.265498 1.081265 4.706588 4.586885 5.693771 5.643073 3.534912 4.342721 8.036953 3.210184 4.009456 0.000000 6.222201 1.010649 5.064620 3.192678 3.205840 4.579440 2.123005 2.116868 4.474732 2.868121 4.863711 4.222395 5.127929 6.485902 6.902886 4.936730 5.311094 2.495714 0.000000 2.626309 4.406339 4.334905 2.957718 2.175444 3.126396 3.407353 4.221189 1.086457 3.916919 2.158973 3.409826 4.424157 5.052691 4.043521 3.639916 2.430210 5.193998 5.375554 0.000000 4.547989 2.856599 6.743104 4.435803 3.436191 5.874184 2.172030 4.154248 3.915501 1.084953 3.416062 2.166856 6.583136 8.114923 4.725307 6.333554 6.151296 4.984358 2.818055 5.001870 0.000000 2.683930 4.606067 7.522115 5.270445 3.884307 6.440240 3.351931 5.596315 3.432726 2.105233 2.189424 1.085415 7.296735 8.707346 2.392581 6.935453 6.299886 6.616438 4.953734 4.335002 2.422919 0.000000 7.673366 5.212812 2.106032 3.908972 4.883800 3.360872 5.589602 4.194385 5.598069 6.783985 6.777650 7.289636 1.096691 2.614655 8.908329 4.189206 3.671241 4.124010 5.847678 5.487101 7.475387 8.286998 0.000000 6.376653 3.609686 2.136682 2.628365 3.406445 2.738920 3.927047 2.819291 4.275243 5.082966 5.341129 5.676880 1.094487 3.372224 7.526469 3.727851 3.163816 3.039285 4.268915 4.443810 5.741819 6.658624 1.741828 0.000000 6.101492 4.882325 2.132174 3.232152 3.842892 2.660845 4.816232 4.028561 4.196548 5.880960 5.364928 6.092627 1.096573 2.730623 7.373587 3.674477 2.481713 4.397403 5.710138 3.930313 6.732692 7.080215 1.769878 1.777923 0.000000 8.575688 6.317941 2.110895 4.556542 5.773907 3.363795 6.726430 5.019643 6.406436 8.047577 7.768910 8.485391 2.666714 1.095787 9.946327 3.623880 3.664184 4.789125 7.031882 6.031210 8.836413 9.554074 2.404140 3.639828 3.114804 0.000000 7.288306 6.185870 2.132796 4.088804 5.034874 2.698211 6.233264 4.999652 5.316410 7.443529 6.676066 7.609684 2.694843 1.096146 8.695655 3.022949 2.467891 5.135398 7.063827 4.715055 8.369130 8.660207 2.982448 3.738431 2.563832 1.776030 0.000000 8.011727 5.963454 2.112016 4.024913 5.245796 2.658140 6.291541 4.638507 5.827611 7.619534 7.226408 8.003327 3.361458 1.095714 9.409769 2.404117 2.996348 4.504477 6.745141 5.397523 8.457038 9.085570 3.624382 4.220725 3.735607 1.755912 1.776933 0.000000 2.037744 7.325733 8.794907 7.014106 5.671963 7.627705 5.949234 7.885848 4.424157 5.179533 3.273509 3.781784 8.567639 9.586129 1.095034 8.086669 6.996174 8.966778 7.957848 4.571754 5.820114 3.469837 9.565843 8.292208 7.945680 10.514800 9.147564 9.963818 0.000000 2.093857 6.324760 8.320152 6.415930 5.020508 7.276658 4.984011 7.072125 4.036482 4.023524 2.719539 2.712173 7.921071 9.312011 1.095350 7.874589 6.815175 8.136879 6.834257 4.524447 4.517893 2.214190 8.879504 7.448827 7.405897 10.159913 9.008377 9.793356 1.759217 0.000000 2.093778 6.326012 8.527883 6.417073 5.021490 7.277585 4.985094 7.073436 4.037044 4.024329 2.719714 2.712413 8.436730 9.480551 1.095339 7.637637 6.868592 8.137699 6.835433 4.524696 4.518671 2.213838 9.481574 8.027408 8.020484 10.433742 9.231113 9.767395 1.759184 1.820019 0.000000 1.1635445 0.3251255 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13220 0.85948 0.93788 0.88093 0.99242 1.17110 1.31347 0.12992 0.35905 0.46689 1.15907 0.83115 0.82817 0.69759 0.99313 1.00566 1.15377 0.10125 0.15795 0.44705 1.15940 0.83088 0.83780 0.72259 0.95635 1.15176 0.91016 0.11304 0.34640 0.03128 1.17420 0.81390 0.74480 0.34111 0.90542 0.90357 0.85144 -0.21412 -0.14316 0.24706 1.17423 0.81375 0.75070 0.44791 0.92625 0.92106 0.81632 -0.06970 -0.11392 0.20724 1.17424 0.81408 0.72959 0.65894 0.84314 0.92917 0.90731 0.09001 0.20127 0.17133 1.17423 0.81390 0.75879 0.26454 0.90597 0.87868 0.85641 -0.07255 -0.01899 0.19232 1.17429 0.81408 0.75085 0.52899 0.87608 0.91897 0.83100 0.17708 0.12911 0.23461 1.17424 0.81403 0.73983 0.56160 0.90137 0.94058 0.81712 0.16938 0.21562 0.25182 1.17429 0.81409 0.74297 0.53876 0.91179 0.93633 0.79867 0.03714 0.18325 0.25081 1.17435 0.81397 0.77408 0.25991 0.89768 0.83948 0.84096 -0.12200 -0.02304 0.18710 1.17425 0.81410 0.74443 0.52683 0.93855 0.90863 0.81987 0.13219 0.04106 0.28795 1.17424 0.81431 0.73379 0.68707 0.94537 0.94950 0.80869 0.21554 0.22932 0.09353 1.17425 0.81428 0.73631 0.67119 0.88863 0.86917 0.94296 0.16423 0.15299 0.22245 1.17428 0.81430 0.74841 0.67626 0.72585 0.97732 0.96401 0.07033 0.23402 0.18061 0.51846 0.25104 0.52185 0.27653 0.51607 0.20188 0.49916 0.20073 0.51607 0.23015 0.52102 0.25234 0.52008 0.23339 0.51764 0.26335 0.51574 0.22952 0.51756 0.28941 0.51719 0.25296 0.51820 0.29284 0.51735 0.25331 0.51714 0.23633 0.51725 0.26390 0.51725 0.26374 0.9638 -2.0694 -0.7244 2.3950 -75.7770 -78.8762 -92.0998 -3.1094 -1.8908 1.4922 6.4741 3.3748 -9.8488 -3.1094 -1.8908 1.4922 99.1387 -67.8748 6.3405 -2.9830 15.6424 -8.3195 -2.9186 -1.6240 -2.6779 -1.2307 -3647.7708 -922.8359 -283.8165 66.3943 -19.2828 45.6322 12.7233 -5.0191 -1.1336 -822.0044 -716.4967 -241.1406 -4.9752 -12.3677 10.8414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:13,14,15,12,10,9,8,6,4,11,5,7,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2s4;s5;s7;s1s9;s10s11;s3;s3;s1;s6;s6;s8;s2;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.585247 0.000000 6.978330 4.344969 0.000000 5.014627 2.287962 2.495194 0.000000 3.689154 2.288566 3.841254 1.453008 0.000000 5.631657 3.750262 1.486189 1.509904 2.651305 0.000000 4.212697 1.402549 4.760082 2.332904 1.442976 3.802999 0.000000 5.963349 1.402576 2.998846 1.394666 2.285636 2.591409 2.285063 0.000000 2.382785 3.622896 4.680596 2.636821 1.416952 3.341074 2.466537 3.687185 0.000000 3.779948 2.557494 6.120040 3.678832 2.492782 5.087677 1.408031 3.668763 2.878893 0.000000 1.414230 4.179953 6.041592 3.851072 2.433435 4.730776 2.799983 4.649139 1.410192 2.464335 0.000000 2.503999 3.778037 6.656872 4.262272 2.838819 5.455640 2.419560 4.650679 2.476604 1.411360 1.428682 0.000000 7.139286 4.621789 1.478016 3.070116 4.188573 2.464679 4.999789 3.464085 4.966258 6.270531 6.227023 6.793117 0.000000 7.924222 5.731319 1.476102 3.788758 5.081815 2.457368 6.113432 4.358558 5.734115 7.459566 7.138426 7.896961 2.446206 0.000000 1.460453 6.499311 8.369901 6.293085 4.890600 7.036206 5.096848 7.095152 3.719684 4.290682 2.458312 2.879476 8.476151 9.362900 0.000000 5.940307 4.232214 2.099253 2.156177 3.171058 1.109135 4.291290 3.099082 3.753033 5.535808 5.110445 5.866332 3.389358 2.541251 7.341191 0.000000 5.090694 4.414771 2.167019 2.157211 2.799391 1.122058 4.152089 3.447458 3.016941 5.274276 4.413320 5.369589 2.710547 2.856717 6.535451 1.782524 0.000000 7.037650 2.184331 2.887954 2.236817 3.350430 2.982141 3.316479 1.087854 4.731635 4.659945 5.734659 5.713987 3.393927 4.135224 8.182564 3.398478 3.981247 0.000000 6.354000 1.016874 5.114668 3.263632 3.272956 4.679457 2.158355 2.156973 4.552930 2.926587 4.939969 4.294233 5.325384 6.492225 7.130863 5.129186 5.396922 2.570659 0.000000 2.558611 4.493320 4.554074 3.004108 2.204762 3.191944 3.477060 4.275956 1.094121 3.972390 2.162830 3.456287 4.882331 5.387638 4.015840 3.523685 2.558921 5.232095 5.471685 0.000000 4.676158 2.906434 6.915944 4.522511 3.492544 5.992829 2.191826 4.223752 3.974634 1.095784 3.457654 2.177923 7.025515 8.293502 4.941973 6.432295 6.273094 5.090699 2.890477 5.067978 0.000000 2.775620 4.700209 7.746236 5.353470 3.932554 6.543313 3.409996 5.681357 3.464811 2.164706 2.197280 1.093756 7.840452 8.984908 2.555767 6.934324 6.418643 6.726259 5.076471 4.352268 2.491319 0.000000 8.227963 5.305867 2.122758 4.005796 5.194603 3.414591 5.872422 4.133076 6.048257 7.158652 7.289227 7.779661 1.104977 2.692553 9.548132 4.209976 3.754343 3.795209 5.875203 5.986864 7.830214 8.818192 0.000000 6.680443 3.836516 2.119952 2.694058 3.637697 2.675481 4.229790 2.886425 4.530607 5.444701 5.662447 6.056321 1.102857 3.397856 7.931775 3.717909 2.968937 2.952608 4.488280 4.665060 6.129046 7.073074 1.791228 0.000000 6.923888 5.339464 2.174130 3.596425 4.479659 2.818517 5.463700 4.281054 4.956580 6.627495 6.199363 6.937353 1.120228 2.766786 8.272447 3.744717 2.598019 4.391208 6.119018 4.680685 7.465846 7.951682 1.801704 1.798418 0.000000 8.914611 6.310222 2.119390 4.586732 5.943194 3.409517 6.855130 4.921130 6.692843 8.229056 8.082375 8.764884 2.672403 1.105001 10.341372 3.567233 3.852460 4.488719 6.967239 6.400869 8.996591 9.854500 2.442712 3.674922 3.083723 0.000000 7.775361 6.387832 2.180386 4.263918 5.373762 2.804652 6.562332 5.081250 5.768308 7.832446 7.167003 8.086871 2.791731 1.120636 9.230789 2.919973 2.754197 5.028293 7.226444 5.230584 8.746045 9.151030 3.144072 3.800372 2.644653 1.797415 0.000000 8.101109 5.882642 2.122417 3.987212 5.269517 2.688952 6.280651 4.520172 5.923228 7.622294 7.317614 8.067048 3.400701 1.104882 9.534043 2.297160 3.231898 4.274878 6.628999 5.580191 8.445777 9.150925 3.680094 4.225821 3.792314 1.788792 1.800670 0.000000 2.045740 7.482519 8.979449 7.059910 5.717297 7.636048 6.083192 7.974821 4.428264 5.362168 3.337038 3.954786 9.083330 9.863769 1.100518 7.899735 7.017144 9.056040 8.161104 4.483225 6.040520 3.649212 10.166944 8.623320 8.768710 10.865369 9.619431 10.033025 0.000000 2.134332 6.522129 8.631145 6.541784 5.124064 7.394763 5.147294 7.228804 4.095157 4.209331 2.786111 2.865343 8.568262 9.722285 1.108492 7.836294 6.913062 8.306580 7.069094 4.520538 4.727749 2.351215 9.600824 7.919940 8.367396 10.641188 9.618544 9.991280 1.803800 0.000000 2.134402 6.522033 8.764614 6.542145 5.123783 7.385059 5.146981 7.228420 4.094350 4.208922 2.785961 2.865207 9.002268 9.772333 1.108500 7.579998 7.015173 8.308086 7.073121 4.517978 4.726937 2.350364 10.070693 8.438568 8.909830 10.765801 9.728611 9.840552 1.803797 1.808661 0.000000 1.1615002 0.3014163 0.2526878 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 7503 NPrTT= 38038 LenC2= 6774 LenP2D= 22535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.52D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.441565373847 -650.518179718835 -0.076614344988 -650.653748356046 -0.135568637211 -650.377323886531 0.276424469515 -650.662243542090 -0.284919655559 -650.693406747749 -0.031163205659 -650.693575696766 -0.000168949018 -650.693589815232 -0.000014118466 -650.693591723047 -0.000001907815 -650.693495551276 0.000096171770 -650.693495787658 -0.000000236382 -650.693495783381 0.000000004277 -650.693495898724 -0.000000115343 -650.693495906012 -0.000000007287 -650.693495906303 -0.000000000291 -650.693495906364 -0.000000000061 -650.693495906357 0.000000000007 -650.693495906 17 6.485805028000e+02 -3.463482365346e+03 1.190362495407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.79202818e-01 -8.14147718e-01 -2.84982812e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000379088 0.036852933 0.005508067 0.008360069 -0.032284690 -0.006009339 -0.002415450 -0.008150422 0.001284501 -0.012035616 0.012884612 0.001046280 0.005164727 0.023945149 0.002933487 -0.005922623 -0.002745596 0.010436149 0.020492687 -0.022388044 -0.005899346 -0.012994515 -0.005692093 0.003088996 -0.003797521 0.010994037 0.001965532 -0.003953899 -0.001731066 0.000365110 -0.014328741 -0.006347555 0.000997261 0.007149231 -0.035007089 -0.006261771 -0.009001393 -0.006545882 -0.011583567 -0.009922444 -0.005683194 0.003112385 0.015230662 0.012173224 -0.000408501 -0.006730770 0.003400590 0.006302249 0.008457733 0.012529750 -0.001376115 -0.005986246 0.002211670 0.000379074 0.000809500 -0.005786391 -0.001092531 0.000183006 0.005955772 0.000991218 0.003483993 -0.006237157 -0.001417756 0.005189708 0.003880702 -0.000113391 -0.006676362 0.001547731 -0.001569538 0.005770097 -0.003685636 0.003289788 0.008065919 0.011908062 -0.004288671 -0.004104168 -0.000548735 -0.004673290 0.004113699 0.014850555 -0.001484073 0.000664745 -0.000777142 0.006647308 -0.001063398 0.006554038 0.001124960 0.002523815 -0.007450781 -0.005584021 0.003652642 -0.008627353 0.002289544 0.036852933 0.009711629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.710585861980 -650.710665298606 -0.000079436626 -650.710665042550 0.000000256056 -650.710616438556 0.000048603994 -650.710616399860 0.000000038696 -650.710616608051 -0.000000208191 -650.710616662354 -0.000000054303 -650.710616672914 -0.000000010560 -650.710616673111 -0.000000000197 -650.710616673125 -0.000000000014 -650.710616673128 -0.000000000003 -650.710616673 11 6.474586358084e+02 -3.419705678731e+03 1.169226488774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.775998 -14.034176 -13.983424 -9.947572 -9.940795 -9.927330 -9.920327 -9.916194 -9.904297 -9.902952 -9.898898 -9.896976 -9.896501 -9.888565 -9.888060 -0.950337 -0.887124 -0.828276 -0.756076 -0.712230 -0.673154 -0.653211 -0.627947 -0.625154 -0.617175 -0.556894 -0.542363 -0.519484 -0.491587 -0.480955 -0.449864 -0.432239 -0.415503 -0.411403 -0.400477 -0.398803 -0.390369 -0.379804 -0.370513 -0.364201 -0.348121 -0.346394 -0.339319 -0.326177 -0.323360 -0.316405 -0.312377 -0.307228 -0.293412 -0.266943 -0.248284 -0.232250 -0.178367 -0.162248 -0.154954 -0.038147 0.005485 0.029971 0.052043 0.060103 0.083767 0.096910 0.101944 0.111468 0.117431 0.121910 0.129055 0.134865 0.144968 0.152049 0.161177 0.165413 0.167113 0.172846 0.176923 0.177340 0.179381 0.198844 0.199637 0.206051 0.212423 0.221830 0.227967 0.235913 0.240361 0.243495 0.261773 0.269657 0.280094 0.288154 0.299613 0.301955 0.305840 0.311420 0.313409 0.330686 0.339326 0.343673 0.356101 0.358248 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2.725753 2.655751 2.890141 3.019943 2.878469 2.921633 2.887528 2.787420 2.704799 2.625958 2.496947 2.695341 2.738496 2.681469 2.603970 2.910053 2.624841 2.689833 2.666409 2.693989 2.686387 2.755255 2.594363 2.744453 3.054105 2.859525 3.293465 3.041320 3.783361 3.601797 5.373321 57.408251 57.402025 57.393572 57.392360 57.404677 57.402636 57.403289 57.403512 57.396398 57.399218 57.392304 57.383438 80.072374 80.072453 105.841287 6.474586358084D+02 PT2465.900S 2017-04-29T23:47:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.243340 -0.374776 -0.059668 0.375777 0.126150 -0.519082 0.246706 -0.435058 -0.585588 -0.388121 0.357515 -0.387860 -0.651350 -0.636450 -0.565378 0.230497 0.201625 0.282042 0.300102 0.253777 0.226635 0.246529 0.219012 0.254734 0.193031 0.229842 0.188960 0.229342 0.246532 0.218851 0.219012 0.00000 -9.92733 -9.92033 -9.91619 -9.90430 -9.90295 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85937 0.94413 0.90368 0.97677 1.13314 1.31891 0.15824 0.36646 0.48362 1.15911 0.83118 0.82410 0.72689 0.97239 0.99448 1.15646 0.12383 0.16321 0.46236 1.15941 0.83093 0.83429 0.72955 0.91262 1.17754 0.91393 0.09462 0.38746 0.05282 1.17428 0.81396 0.74373 0.38585 0.88986 0.89333 0.83652 -0.20414 -0.13828 0.25115 1.17431 0.81380 0.74705 0.49923 0.91324 0.90431 0.80562 -0.06462 -0.12462 0.22116 1.17431 0.81414 0.72721 0.68278 0.81569 0.90760 0.91821 0.06233 0.19023 0.18005 1.17430 0.81398 0.75691 0.30739 0.88894 0.86750 0.84496 -0.09157 -0.02216 0.20411 1.17436 0.81411 0.75066 0.54168 0.87764 0.89338 0.82197 0.16709 0.12103 0.24844 1.17428 0.81403 0.74146 0.57620 0.89847 0.93825 0.80584 0.16657 0.19587 0.25371 1.17432 0.81414 0.74316 0.54165 0.90505 0.92990 0.79704 0.01934 0.16553 0.25826 1.17446 0.81400 0.77206 0.32404 0.87672 0.82473 0.82675 -0.10198 -0.04367 0.20473 1.17431 0.81416 0.74381 0.53795 0.93164 0.89013 0.81302 0.12916 0.02705 0.29108 1.17429 0.81434 0.73293 0.69483 0.94973 0.93695 0.78916 0.22986 0.22121 0.08662 1.17430 0.81433 0.73463 0.68306 0.87001 0.88031 0.92250 0.15667 0.17362 0.20749 1.17435 0.81432 0.74764 0.68361 0.70410 0.97213 0.95867 0.06580 0.22978 0.18868 0.51323 0.26620 0.51131 0.29430 0.51162 0.20448 0.49476 0.20501 0.51178 0.23488 0.51541 0.26155 0.51618 0.24803 0.51388 0.26773 0.51220 0.23841 0.50859 0.30476 0.51341 0.26518 0.50896 0.30530 0.51370 0.26029 0.51350 0.24620 0.51213 0.27248 0.51212 0.27241 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.276652 -0.414028 -0.093173 0.353730 0.110518 -0.472550 0.255646 -0.410353 -0.564681 -0.348380 0.328147 -0.352305 -0.629910 -0.616921 -0.539073 0.220568 0.194388 0.283899 0.300227 0.253341 0.223041 0.235786 0.218398 0.249388 0.186646 0.221404 0.185740 0.226012 0.240296 0.215388 0.215463 0.00000 1.86477638e-01 -7.66300039e-01 -2.27196463e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4740 -1.9477 -0.5775 2.0861 -73.1383 -78.8728 -93.1837 -2.9303 -0.7051 1.9561 8.5933 2.8588 -11.4521 -2.9303 -0.7051 1.9561 85.9368 -65.2481 12.2170 -3.1050 13.6112 -4.7045 -6.2051 -0.5907 -1.2752 -2.0610 -3869.1104 -925.3911 -278.7556 108.3614 -36.8210 67.9005 -0.9401 -48.5318 -15.0733 -883.1970 -785.8578 -244.1017 0.9450 -20.9140 17.0666 0 -650.7106167 5.787E-9 6.037E-6 6.3889135,2.1254719,-8.5143855,-2.1786208,-0.5242451,1.4543266 C01 [X(C12H16N2O1)] 0.1864776 -0.7663 -0.2271965 @ -0.000005860 0.000022901 -0.000017259 -0.000002372 0.000002321 -0.000005868 -0.000010141 -0.000006378 0.000001224 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-0.000002384 -0.000002930 0.000004203 -0.000003160 188.1411999999999 AuxInfo=1/0/N:13,14,15,12,10,9,8,6,4,11,5,7,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2s4;s5;s7;s1s9;s10s11;s3;s3;s1;s6;s6;s8;s2;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000027965 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:13,14,15,12,10,9,8,6,4,11,5,7,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2s4;s5;s7;s1s9;s10s11;s3;s3;s1;s6;s6;s8;s2;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5820.inp" -scrdir="/scratch/" chk=000027965-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000027965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000022 0.078346 0.024365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.502391e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.3099185110 182 424 182 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:13,14,15,12,10,9,8,6,4,11,5,7,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2s4;s5;s7;s1s9;s10s11;s3;s3;s1;s6;s6;s8;s2;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.585247 0.000000 6.978330 4.344969 0.000000 5.014628 2.287962 2.495194 0.000000 3.689154 2.288565 3.841254 1.453008 0.000000 5.631657 3.750262 1.486189 1.509904 2.651305 0.000000 4.212697 1.402549 4.760082 2.332904 1.442976 3.802999 0.000000 5.963350 1.402577 2.998846 1.394667 2.285637 2.591410 2.285063 0.000000 2.382785 3.622896 4.680596 2.636822 1.416953 3.341074 2.466537 3.687186 0.000000 3.779948 2.557494 6.120040 3.678832 2.492782 5.087677 1.408031 3.668764 2.878894 0.000000 1.414231 4.179952 6.041592 3.851072 2.433435 4.730776 2.799982 4.649140 1.410191 2.464335 0.000000 2.503999 3.778036 6.656872 4.262272 2.838819 5.455640 2.419560 4.650680 2.476604 1.411360 1.428681 0.000000 7.139286 4.621790 1.478016 3.070115 4.188573 2.464679 4.999789 3.464085 4.966258 6.270532 6.227023 6.793117 0.000000 7.924222 5.731319 1.476102 3.788758 5.081815 2.457368 6.113433 4.358558 5.734115 7.459566 7.138426 7.896961 2.446206 0.000000 1.460453 6.499310 8.369901 6.293085 4.890601 7.036206 5.096847 7.095153 3.719684 4.290682 2.458312 2.879476 8.476152 9.362900 0.000000 5.940307 4.232214 2.099252 2.156177 3.171058 1.109134 4.291290 3.099082 3.753033 5.535808 5.110445 5.866332 3.389357 2.541251 7.341192 0.000000 5.090694 4.414771 2.167019 2.157211 2.799390 1.122058 4.152088 3.447459 3.016941 5.274275 4.413319 5.369588 2.710548 2.856717 6.535451 1.782523 0.000000 7.037650 2.184332 2.887954 2.236817 3.350430 2.982141 3.316479 1.087854 4.731636 4.659945 5.734659 5.713987 3.393926 4.135224 8.182564 3.398477 3.981247 0.000000 6.354000 1.016874 5.114668 3.263632 3.272955 4.679458 2.158355 2.156973 4.552930 2.926587 4.939968 4.294233 5.325384 6.492226 7.130863 5.129186 5.396921 2.570659 0.000000 2.558611 4.493320 4.554073 3.004108 2.204762 3.191944 3.477060 4.275957 1.094121 3.972390 2.162830 3.456287 4.882331 5.387638 4.015840 3.523685 2.558921 5.232094 5.471685 0.000000 4.676158 2.906434 6.915944 4.522511 3.492543 5.992829 2.191826 4.223752 3.974634 1.095784 3.457653 2.177924 7.025515 8.293502 4.941973 6.432295 6.273093 5.090699 2.890476 5.067978 0.000000 2.775620 4.700209 7.746236 5.353471 3.932555 6.543314 3.409996 5.681358 3.464812 2.164706 2.197281 1.093756 7.840452 8.984908 2.555767 6.934324 6.418643 6.726259 5.076471 4.352268 2.491319 0.000000 8.227963 5.305867 2.122759 4.005796 5.194603 3.414591 5.872422 4.133076 6.048257 7.158652 7.289226 7.779660 1.104977 2.692553 9.548132 4.209975 3.754343 3.795209 5.875203 5.986864 7.830214 8.818192 0.000000 6.680443 3.836517 2.119952 2.694059 3.637697 2.675481 4.229791 2.886426 4.530608 5.444702 5.662448 6.056321 1.102857 3.397856 7.931776 3.717909 2.968937 2.952608 4.488281 4.665060 6.129047 7.073075 1.791227 0.000000 6.923888 5.339463 2.174130 3.596424 4.479659 2.818517 5.463700 4.281054 4.956580 6.627495 6.199362 6.937352 1.120227 2.766786 8.272447 3.744716 2.598019 4.391207 6.119017 4.680684 7.465845 7.951682 1.801703 1.798417 0.000000 8.914612 6.310223 2.119391 4.586732 5.943194 3.409517 6.855130 4.921131 6.692844 8.229056 8.082375 8.764885 2.672403 1.105002 10.341373 3.567233 3.852461 4.488720 6.967240 6.400869 8.996591 9.854501 2.442712 3.674923 3.083723 0.000000 7.775361 6.387832 2.180386 4.263918 5.373762 2.804652 6.562332 5.081250 5.768309 7.832446 7.167003 8.086871 2.791731 1.120635 9.230789 2.919972 2.754197 5.028292 7.226444 5.230584 8.746044 9.151031 3.144073 3.800372 2.644654 1.797415 0.000000 8.101109 5.882642 2.122417 3.987211 5.269517 2.688952 6.280651 4.520171 5.923228 7.622294 7.317614 8.067048 3.400701 1.104882 9.534043 2.297159 3.231897 4.274878 6.628999 5.580191 8.445776 9.150925 3.680095 4.225821 3.792314 1.788793 1.800670 0.000000 2.045740 7.482519 8.979449 7.059911 5.717297 7.636048 6.083192 7.974822 4.428264 5.362168 3.337038 3.954785 9.083331 9.863770 1.100518 7.899735 7.017145 9.056041 8.161104 4.483225 6.040520 3.649212 10.166944 8.623321 8.768710 10.865370 9.619431 10.033025 0.000000 2.134331 6.522129 8.631145 6.541784 5.124064 7.394763 5.147293 7.228805 4.095156 4.209332 2.786111 2.865343 8.568262 9.722285 1.108492 7.836293 6.913062 8.306580 7.069094 4.520538 4.727749 2.351215 9.600823 7.919940 8.367395 10.641188 9.618544 9.991280 1.803799 0.000000 2.134402 6.522032 8.764614 6.542145 5.123784 7.385059 5.146980 7.228421 4.094349 4.208922 2.785961 2.865206 9.002268 9.772332 1.108499 7.579997 7.015173 8.308085 7.073120 4.517978 4.726937 2.350364 10.070693 8.438568 8.909830 10.765801 9.728611 9.840552 1.803796 1.808661 0.000000 C12H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:13,14,15,12,10,9,8,6,4,11,5,7,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31ONNC3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s2s5;s2s4;s5;s7;s1s9;s10s11;s3;s3;s1;s6;s6;s8;s2;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1615002 0.3014163 0.2526878 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= 7503 NPrTT= 38038 LenC2= 6774 LenP2D= 22535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.52D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -650.483432674900 -650.552175825936 -0.068743151036 -650.672678689236 -0.120502863300 -650.396675327915 0.276003361321 -650.678808510673 -0.282133182759 -650.710494735525 -0.031686224851 -650.710666072438 -0.000171336913 -650.710683658404 -0.000017585966 -650.710685361669 -0.000001703265 -650.710619863379 0.000065498290 -650.710619987563 -0.000000124184 -650.710620052904 -0.000000065341 -650.710620120333 -0.000000067429 -650.710620128821 -0.000000008489 -650.710620129260 -0.000000000439 -650.710620129310 -0.000000000050 -650.710620129299 0.000000000011 -650.710620129 17 6.474585976878e+02 -3.419705546271e+03 1.169226409943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742832. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 3.97D+02 1.30D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 9.39D+01 1.61D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 4.91D-01 5.70D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 1.41D-04 1.35D-03. 60 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 1.18D-08 1.09D-05. 7 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 6.38D-13 7.64D-08. 2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 6.22D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 441 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.894 -10.749 150.636 7.200 3.441 87.114 360.169 -35.351 316.046 19.191 10.338 135.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1494.200S 2017-04-29T23:54:19.000+02:00 -18.77600 -14.03418 -13.98343 -9.94757 -9.94079 -9.92733 -9.92033 -9.91619 -9.90430 -9.90295 -9.89890 -9.89697 -9.89650 -9.88856 -9.88806 -0.95034 -0.88713 -0.82828 -0.75608 -0.71223 -0.67315 -0.65321 -0.62795 -0.62516 -0.61717 -0.55689 -0.54236 -0.51948 -0.49159 -0.48096 -0.44986 -0.43224 -0.41550 -0.41141 -0.40048 -0.39880 -0.39037 -0.37980 -0.37051 -0.36420 -0.34812 -0.34639 -0.33932 -0.32618 -0.32336 -0.31641 -0.31238 -0.30723 -0.29341 -0.26694 -0.24828 -0.23225 -0.17837 -0.16225 -0.15495 -0.03815 0.00549 0.02997 0.05204 0.06010 0.08377 0.09691 0.10194 0.11147 0.11743 0.12191 0.12905 0.13486 0.14497 0.15205 0.16118 0.16541 0.16711 0.17284 0.17692 0.17734 0.17937 0.19885 0.19963 0.20606 0.21242 0.22183 0.22797 0.23591 0.24035 0.24349 0.26178 0.26965 0.28010 0.28812 0.29961 0.30196 0.30584 0.31141 0.31341 0.33069 0.33934 0.34366 0.35610 0.35824 0.37017 0.37897 0.38417 0.38693 0.39232 0.40078 0.40701 0.41237 0.42562 0.43061 0.44359 0.45148 0.46692 0.47475 0.48625 0.50146 0.52257 0.52387 0.54055 0.57655 0.58774 0.59331 0.61691 0.62833 0.66349 0.67097 0.69862 0.73350 0.75282 0.77050 0.78870 0.80307 0.81447 0.83708 0.84071 0.85529 0.88358 0.90986 0.92884 0.93996 0.96121 0.97253 1.00182 1.00676 1.01609 1.03314 1.05227 1.06010 1.07082 1.08863 1.10979 1.12603 1.13728 1.13976 1.14901 1.17418 1.18906 1.23863 1.26292 1.27881 1.32596 1.35394 1.38035 1.45000 1.47461 1.51065 1.80566 22.31922 22.51538 22.52675 22.54610 22.57530 22.59302 22.61793 22.64721 22.66673 22.72521 22.76547 22.81666 31.50901 31.52973 41.57546 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.276637 -0.414008 -0.093253 0.353727 0.110640 -0.472511 0.255585 -0.410349 -0.564776 -0.348402 0.328068 -0.352191 -0.629852 -0.616933 -0.539066 0.220546 0.194398 0.283887 0.300229 0.253354 0.223062 0.235766 0.218390 0.249365 0.186632 0.221418 0.185750 0.226014 0.240296 0.215387 0.215461 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 O N N C C C C C C C C C C C C -0.276637 -0.113779 -0.093253 0.353727 0.110640 -0.057566 0.255585 -0.126462 -0.311422 -0.125341 0.328068 -0.116425 0.024535 0.016250 0.132079 0.00000 1.96924344e-01 7.72646165e-01 1.94511817e-01 2.14893990e+02 -1.07488086e+01 1.50636124e+02 7.20029979e+00 3.44059316e+00 8.71138543e+01 -4.1421 -0.0005 -0.0004 -0.0002 2.6118 7.7510 38.2277 68.5139 73.4939 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.8166 68.5111 73.4848 84.6705 147.1903 172.8582 193.8901 238.8764 241.9122 243.6161 247.9549 306.9963 320.1897 356.4191 370.9614 381.9134 416.2494 426.4183 461.8565 485.0117 550.1404 589.6419 615.9408 641.0149 706.6472 745.0551 753.3330 781.7785 808.3855 813.0143 830.0211 870.6509 899.2253 908.7611 975.3279 1002.6911 1012.5976 1034.0308 1056.0281 1085.9224 1091.9087 1112.4304 1135.1247 1135.6192 1161.5424 1169.0715 1185.0462 1233.3094 1240.1076 1260.4936 1274.7814 1290.2068 1306.3181 1361.1376 1400.0529 1416.0334 1425.7129 1438.0940 1439.8682 1459.7249 1461.2696 1464.2925 1465.7108 1471.1581 1477.4064 1479.4360 1485.6607 1486.8217 1565.8374 1587.2928 1643.7220 2829.6861 2846.5540 2862.5725 2948.6089 2980.5131 3016.0078 3025.6213 3032.0763 3075.5675 3088.9047 3115.2377 3132.3762 3160.0489 3166.5463 3233.2419 3616.8122 3.0879 2.9486 3.1082 3.7457 3.6399 3.6208 3.4587 3.1012 1.2262 1.1775 1.0706 3.4890 2.7310 2.1407 5.6316 4.2997 2.7475 2.8819 3.4905 1.2465 4.3038 2.5396 5.1763 3.7477 4.5898 5.8204 3.3048 1.6211 4.3856 3.2532 1.5766 1.6089 4.8711 1.3387 1.8802 3.3629 2.5582 1.5288 2.6705 1.4619 1.2678 1.2587 1.4212 1.4105 1.3061 1.9013 2.5461 2.0464 2.0769 2.4478 1.6050 2.8043 1.9342 1.8042 3.4878 1.1416 1.6894 1.2268 1.4533 1.1442 2.9199 1.0760 1.0514 1.4160 1.0640 1.0840 2.0775 1.0583 6.1322 6.0005 7.5018 1.0701 1.0577 1.0574 1.0334 1.0853 1.0718 1.0729 1.1035 1.1011 1.1000 1.0984 1.0890 1.0918 1.0941 1.0983 1.0808 0.0026 0.0082 0.0099 0.0158 0.0465 0.0637 0.0766 0.1043 0.0423 0.0412 0.0388 0.1937 0.1650 0.1602 0.4566 0.3695 0.2805 0.3088 0.4387 0.1728 0.7675 0.5202 1.1570 0.9073 1.3504 1.9036 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