Gaussian 09 GINC-KIMIK2028 CBGUSER 000142949 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08769999999998 0 1 AuxInfo=1/0/N:7,9,10,6,4,5,8,2,3,1/E:(2,3)/CRV:7.3,10.1/rA:26O1NNCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s1s2s3;s3;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14985.inp" -scrdir="/scratch/" chk=000142949.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 000142949 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 16 14 14 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 5 8 17 8 9 10 5 6 11 12 13 14 7 15 16 18 19 20 21 22 23 24 25 26 1.2349 1.4454 1.3921 1.0128 1.407 1.457 1.4607 1.5251 1.5304 1.097 1.0967 1.0954 1.0953 1.5207 1.0962 1.0959 1.0946 1.0945 1.0947 1.0938 1.0928 1.0938 1.094 1.094 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 8 9 5 5 5 6 6 11 2 2 2 4 4 13 4 4 4 7 7 15 6 6 6 18 18 19 1 1 2 3 3 3 21 21 22 3 3 3 24 24 25 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 17 17 9 10 10 6 11 12 11 12 12 4 13 14 13 14 14 7 15 16 15 16 16 18 19 20 19 20 20 2 3 3 21 22 23 22 23 23 24 25 26 25 26 26 122.2839 116.8505 120.8639 122.0533 122.0567 115.8901 112.5942 109.6622 108.6605 109.2989 109.4303 107.0382 112.4296 107.165 109.2631 110.3975 109.7275 107.718 111.4109 109.8298 110.3578 109.1192 108.7455 107.2743 110.9881 110.2566 111.0156 108.0903 108.3202 108.064 122.0555 123.0814 114.8612 108.8188 111.1809 108.8099 109.0801 109.8652 109.074 109.3248 110.5404 109.2335 108.9482 109.7788 109.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 17 17 17 5 5 17 17 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 13 14 4 13 14 1 3 1 3 1 2 1 2 21 22 23 21 22 23 24 25 26 24 25 26 2 13 14 2 13 14 2 13 14 7 15 16 7 15 16 7 15 16 18 19 20 18 19 20 18 19 20 89.9958 -148.5289 -32.0828 -89.5286 31.9467 148.3927 0.0036 -179.5072 179.5093 -0.0015 0.0039 179.5091 179.9982 -0.4966 120.0484 -0.1123 -120.2597 -59.9463 179.893 59.7456 -59.2894 -179.2138 60.8525 120.7053 0.7809 -119.1529 61.1299 -58.4822 -177.0552 -60.7963 179.5916 61.0186 -177.4812 62.9067 -55.6663 177.5382 56.5146 -61.5524 -60.3301 178.6462 60.5793 56.5887 -64.435 177.4981 60.2664 -179.9925 -60.2665 -178.2955 -58.5544 61.1716 -61.5819 58.1592 177.8852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4052 LenP2D= 13920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.83D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00210 0.00362 0.00432 0.00490 0.00887 0.00997 0.01172 0.01580 0.01760 0.03449 0.03584 0.04214 0.04855 0.04879 0.05299 0.05344 0.05531 0.05648 0.07088 0.07379 0.07450 0.07751 0.08364 0.08522 0.09763 0.12199 0.12415 0.12960 0.15359 0.15837 0.15961 0.15998 0.16001 0.16001 0.16033 0.16182 0.16231 0.16844 0.21735 0.21924 0.22007 0.23025 0.23565 0.25123 0.25513 0.29377 0.30098 0.31215 0.32833 0.34018 0.34053 0.34104 0.34125 0.34200 0.34216 0.34280 0.34291 0.34310 0.34330 0.34336 0.34363 0.34397 0.34521 0.35167 0.36518 0.37870 0.41178 0.45154 0.45880 0.53140 0.77201 RFO step: Lambda=-2.13515572D-08. 1 2 3 0.00573545 0.00001423 0.00000000 0.00001028 0.00000122 0.00000122 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 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 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 2.40945 2.78173 2.64101 1.92416 2.65193 2.77715 2.77281 2.92519 2.91977 2.09241 2.09718 2.09458 2.08497 2.91848 2.09824 2.09680 2.09036 2.08943 2.09065 2.09364 2.08056 2.09319 2.09708 2.08210 2.09914 2.10380 2.06616 2.10813 2.06914 2.14148 2.07245 1.98997 1.89422 1.88697 1.91948 1.90587 1.86287 1.98705 1.89302 1.86198 1.91838 1.91055 1.88991 1.96659 1.90760 1.90906 1.91105 1.90528 1.86129 1.93455 1.94883 1.93531 1.88306 1.87712 1.88226 2.12545 2.13925 2.01845 1.94221 1.87947 1.94056 1.89969 1.89821 1.90294 1.95734 1.90307 1.96143 1.87213 1.89610 1.86966 1.64380 -2.49788 -0.46553 -1.39028 0.75123 2.78358 0.04036 -3.10833 3.07183 -0.07686 -0.01017 3.13858 3.11510 -0.01933 2.05948 -0.02114 -2.10476 -1.06645 3.13612 1.05250 -1.03222 -3.10301 1.10993 2.09302 0.02223 -2.04801 1.10738 -1.02017 -3.09386 -1.03844 3.11720 1.04351 -3.05282 1.10282 -0.97087 3.11872 0.98988 -1.04195 -1.03248 3.12187 1.09004 1.00621 -1.12262 3.12873 1.04050 3.14054 -1.04311 -3.11581 -1.01576 1.08378 -1.08416 1.01588 3.11542 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00011 -0.00016 0.00003 -0.00004 0.00013 -0.00001 -0.00003 0.00003 0.00002 0.00001 0.00007 -0.00002 0.00007 -0.00001 0.00004 0.00000 0.00002 0.00001 -0.00006 -0.00002 0.00003 0.00000 0.00000 0.00005 0.00031 -0.00038 0.00017 0.00008 0.00007 -0.00009 0.00004 0.00009 0.00007 -0.00003 -0.00014 -0.00004 -0.00003 0.00022 -0.00027 -0.00011 0.00026 -0.00007 0.00005 -0.00007 0.00020 -0.00001 -0.00015 -0.00001 0.00008 -0.00001 -0.00002 -0.00003 0.00001 -0.00004 0.00011 -0.00006 -0.00005 -0.00019 -0.00006 0.00010 0.00014 0.00006 -0.00005 -0.00002 -0.00002 0.00014 -0.00016 -0.00004 0.00009 0.00617 0.00617 0.00606 0.00493 0.00493 0.00481 -0.00065 -0.00083 0.00059 0.00041 -0.00136 -0.00117 0.00234 0.00253 0.00307 0.00305 0.00309 -0.00049 -0.00050 -0.00047 -0.00059 -0.00037 -0.00055 0.00312 0.00334 0.00316 0.00072 0.00055 0.00054 0.00066 0.00048 0.00048 0.00062 0.00045 0.00044 -0.00002 0.00002 -0.00004 0.00011 0.00015 0.00009 -0.00003 0.00000 -0.00006 0.00086 0.00087 0.00080 0.00079 0.00080 0.00073 0.00068 0.00069 0.00062 -0.00007 -0.00008 0.00012 -0.00001 -0.00002 -0.00008 0.00006 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00009 -0.00008 -0.00003 0.00003 0.00002 -0.00001 0.00010 -0.00007 -0.00003 -0.00001 0.00002 0.00000 0.00005 -0.00008 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00007 -0.00005 -0.00003 -0.00009 0.00000 0.00010 0.00009 0.00000 -0.00010 -0.00006 0.00001 0.00000 -0.00002 0.00004 0.00004 0.00055 0.00060 0.00059 0.00036 0.00041 0.00039 0.00010 0.00004 0.00031 0.00025 -0.00039 -0.00032 0.00063 0.00069 0.00191 0.00185 0.00191 0.00093 0.00088 0.00094 -0.00021 -0.00016 -0.00021 0.00080 0.00085 0.00080 -0.00015 -0.00023 -0.00024 -0.00018 -0.00026 -0.00027 -0.00023 -0.00030 -0.00031 -0.00022 -0.00022 -0.00022 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00008 0.00008 0.00009 0.00004 0.00003 -0.00004 0.00002 -0.00006 0.00005 0.00005 -0.00005 0.00003 0.00002 -0.00001 0.00007 -0.00003 0.00005 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00008 -0.00003 0.00006 -0.00003 -0.00002 0.00003 0.00032 -0.00029 0.00010 0.00004 0.00009 -0.00008 0.00003 0.00019 0.00000 -0.00005 -0.00015 -0.00002 -0.00004 0.00027 -0.00034 -0.00010 0.00027 -0.00007 0.00001 -0.00006 0.00018 0.00000 -0.00012 0.00000 0.00007 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00018 -0.00010 -0.00008 -0.00028 -0.00006 0.00020 0.00023 0.00006 -0.00015 -0.00008 -0.00001 0.00014 -0.00018 0.00000 0.00012 0.00673 0.00678 0.00665 0.00529 0.00534 0.00521 -0.00054 -0.00080 0.00091 0.00065 -0.00175 -0.00149 0.00297 0.00322 0.00497 0.00490 0.00500 0.00045 0.00037 0.00047 -0.00081 -0.00053 -0.00076 0.00392 0.00419 0.00396 0.00057 0.00032 0.00030 0.00047 0.00022 0.00020 0.00040 0.00014 0.00013 -0.00024 -0.00020 -0.00026 -0.00001 0.00003 -0.00003 -0.00015 -0.00012 -0.00018 0.00091 0.00092 0.00086 0.00084 0.00085 0.00079 0.00076 0.00077 0.00072 2.40949 2.78176 2.64097 1.92418 2.65187 2.77719 2.77286 2.92513 2.91981 2.09243 2.09717 2.09465 2.08494 2.91853 2.09821 2.09683 2.09036 2.08943 2.09065 2.09356 2.08053 2.09325 2.09705 2.08208 2.09918 2.10413 2.06587 2.10823 2.06918 2.14157 2.07238 1.99000 1.89441 1.88697 1.91943 1.90572 1.86285 1.98701 1.89329 1.86164 1.91828 1.91082 1.88983 1.96660 1.90753 1.90924 1.91105 1.90516 1.86128 1.93462 1.94881 1.93528 1.88304 1.87714 1.88224 2.12563 2.13915 2.01837 1.94193 1.87941 1.94076 1.89992 1.89827 1.90280 1.95727 1.90306 1.96157 1.87195 1.89609 1.86978 1.65052 -2.49110 -0.45888 -1.38499 0.75657 2.78879 0.03982 -3.10913 3.07274 -0.07620 -0.01192 3.13709 3.11807 -0.01611 2.06445 -0.01624 -2.09977 -1.06600 3.13649 1.05297 -1.03302 -3.10354 1.10917 2.09694 0.02642 -2.04405 1.10795 -1.01986 -3.09356 -1.03796 3.11742 1.04371 -3.05242 1.10296 -0.97074 3.11848 0.98968 -1.04221 -1.03249 3.12190 1.09001 1.00606 -1.12274 3.12855 1.04140 3.14146 -1.04224 -3.11497 -1.01492 1.08457 -1.08340 1.01665 3.11614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.021433 0.005735 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.549755e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 5 8 17 8 9 10 5 6 11 12 13 14 7 15 16 18 19 20 21 22 23 24 25 26 1.275 1.472 1.3976 1.0182 1.4033 1.4696 1.4673 1.5479 1.5451 1.1073 1.1098 1.1084 1.1033 1.5444 1.1103 1.1096 1.1062 1.1057 1.1063 1.1079 1.101 1.1077 1.1097 1.1018 1.1108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 8 9 5 5 5 6 6 11 2 2 2 4 4 13 4 4 4 7 7 15 6 6 6 18 18 19 1 1 2 3 3 3 21 21 22 3 3 3 24 24 25 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 17 17 9 10 10 6 11 12 11 12 12 4 13 14 13 14 14 7 15 16 15 16 16 18 19 20 19 20 20 2 3 3 21 22 23 22 23 23 24 25 26 25 26 26 120.539 118.382 120.7867 118.5531 122.6977 118.7427 114.0168 108.5307 108.1153 109.978 109.1986 106.7346 113.8497 108.4622 106.6837 109.915 109.4662 108.2837 112.6774 109.2973 109.3811 109.4951 109.1646 106.6439 110.8417 111.6595 110.8851 107.8914 107.5513 107.8454 121.7795 122.5703 115.6489 111.2803 107.6854 111.1861 108.8442 108.7593 109.0306 112.1474 109.0378 112.3814 107.265 108.6384 107.1235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 17 17 17 5 5 17 17 9 9 10 10 8 8 8 10 10 10 8 8 8 9 9 9 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 15 15 15 16 16 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 6 6 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 13 14 4 13 14 1 3 1 3 1 2 1 2 21 22 23 21 22 23 24 25 26 24 25 26 2 13 14 2 13 14 2 13 14 7 15 16 7 15 16 7 15 16 18 19 20 18 19 20 18 19 94.1826 -143.1179 -26.6728 -79.6572 43.0422 159.4874 2.3124 -178.0943 176.0031 -4.4036 -0.5826 179.8277 178.4821 -1.1076 117.9994 -1.211 -120.5941 -61.1029 179.6867 60.3036 -59.1417 -177.7895 63.5945 119.9213 1.2736 -117.3425 63.4481 -58.4515 -177.2651 -59.498 178.6024 59.7888 -174.9135 63.1868 -55.6267 178.6893 56.7161 -59.6993 -59.1566 178.8702 62.4547 57.6516 -64.3216 179.2629 59.616 179.9396 -59.7657 -178.5226 -58.199 62.0957 -62.118 58.2056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 128.08769999999998 AuxInfo=1/0/N:7,9,10,6,4,5,8,2,3,1/E:(2,3)/CRV:7.3,10.1/rA:26O1NNCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s1s2s3;s3;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299477 0.000000 2.324049 2.358922 0.000000 3.497332 2.469296 4.505834 0.000000 2.824983 1.445449 3.719758 1.525091 0.000000 4.548597 3.009756 4.896017 1.530417 2.541959 0.000000 5.609970 4.422900 6.098968 2.520704 3.886787 1.520714 0.000000 1.234865 1.392104 1.406989 3.324148 2.485313 4.039725 5.271020 0.000000 2.861281 3.726656 1.457023 5.687445 4.983739 6.166561 7.239809 2.505684 0.000000 3.650168 2.767696 1.460744 4.986779 4.206250 4.975571 6.225761 2.508998 2.472923 0.000000 3.058614 2.736227 4.300590 1.097000 2.157583 2.157616 2.760155 3.135840 5.281671 5.005951 0.000000 4.232337 3.395776 5.506719 1.096685 2.144507 2.159065 2.732373 4.242914 6.655293 6.028446 1.763843 0.000000 3.786573 2.055173 4.375207 2.165698 1.095383 2.785343 4.182152 3.300460 5.723939 4.584907 3.069614 2.501894 0.000000 2.522552 2.081766 3.986858 2.157178 1.095342 3.483344 4.672530 2.626100 5.060452 4.745247 2.494688 2.444881 1.769159 0.000000 5.197063 3.331337 5.395264 2.163775 2.763140 1.096165 2.146187 4.575981 6.765583 5.277236 3.065834 2.520356 2.555572 3.753712 0.000000 4.323429 2.710615 4.203910 2.170308 2.810352 1.095943 2.141225 3.615994 5.458117 4.127310 2.500937 3.071007 3.156451 3.814740 1.765257 0.000000 3.203261 1.012834 2.536121 2.992850 2.106567 3.049355 4.512794 2.100100 3.992529 2.360266 3.416276 3.933824 2.294081 2.933294 3.159122 2.554019 0.000000 5.393521 4.619352 5.992576 2.781758 4.214368 2.168660 1.094585 5.199692 6.969379 6.280267 2.569797 3.084796 4.747711 4.878062 3.064981 2.498405 4.842118 0.000000 6.440052 5.060337 6.611371 3.471832 4.693300 2.159381 1.094469 5.956287 7.769113 6.522010 3.759576 3.740164 4.860421 5.580892 2.473664 2.465316 4.951113 1.771995 0.000000 6.126613 5.016198 6.890106 2.782213 4.189315 2.169074 1.094677 5.917060 8.044836 7.096607 3.130374 2.540442 4.375111 4.837960 2.501936 3.061574 5.192576 1.774740 1.771775 0.000000 3.601435 4.323113 2.085075 6.497954 5.609455 6.977763 8.145308 3.204131 1.093816 2.725304 6.197515 7.445024 6.223395 5.639906 7.467217 6.267833 4.481036 7.952367 8.649053 8.938410 0.000000 2.449044 3.979685 2.113691 5.667609 5.023878 6.371152 7.368337 2.604352 1.092790 3.412024 5.128324 6.542916 5.875444 4.894393 7.053179 5.795867 4.483488 7.006893 8.016124 8.088914 1.781038 0.000000 3.603468 4.319285 2.084969 6.090273 5.603275 6.376978 7.305558 3.205266 1.093824 2.723658 5.602840 7.108210 6.371292 5.806294 7.045251 5.555421 4.473760 6.944659 7.734655 8.195439 1.790533 1.780976 0.000000 3.966396 2.727148 2.094851 5.085338 4.067202 5.108355 6.491880 2.798746 3.195723 1.094040 5.310042 6.046071 4.208876 4.594582 5.200716 4.386899 2.160905 6.708817 6.792532 7.273783 3.206368 4.054207 3.667396 0.000000 4.433018 3.847287 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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 -18.70446 -14.01059 -14.00203 -10.00152 -9.93140 -9.91535 -9.91278 -9.88272 -9.87685 -9.87308 -0.95209 -0.85158 -0.82679 -0.71547 -0.66430 -0.65363 -0.61723 -0.56444 -0.53010 -0.50501 -0.48082 -0.43605 -0.42512 -0.41404 -0.39160 -0.38595 -0.37977 -0.36566 -0.35907 -0.34464 -0.34029 -0.33092 -0.31908 -0.31248 -0.29468 -0.28013 -0.27458 -0.19876 -0.19423 -0.18116 0.03508 0.05163 0.08352 0.09349 0.10264 0.10688 0.11845 0.12921 0.13434 0.13952 0.14555 0.15383 0.15867 0.16695 0.17235 0.18081 0.18838 0.19339 0.19972 0.20949 0.21333 0.21925 0.22828 0.24115 0.25913 0.27378 0.28172 0.28790 0.29394 0.29648 0.29756 0.30355 0.31551 0.32487 0.34834 0.37147 0.37820 0.39124 0.40472 0.41676 0.44300 0.45526 0.47416 0.49325 0.49704 0.50834 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0.01612 -0.01577 0.01560 0.09500 -0.04705 0.00231 -0.03132 0.01185 -0.02669 -0.04238 -0.02440 -0.05264 -0.00631 -0.03622 0.08949 0.00772 0.01954 -0.07668 0.02104 -0.00540 0.03253 -0.00375 0.03657 0.01344 0.01429 -0.02528 -0.01597 0.01807 -0.00755 0.01896 0.00181 0.03170 0.02854 -0.05857 0.04094 -0.02446 0.00598 0.02453 -0.00023 0.01408 0.01237 -0.03058 0.00329 -0.03759 0.01024 0.01681 0.00872 -0.13780 0.06756 -0.03890 0.00234 -0.13418 0.03323 0.03517 0.11613 -0.07241 -0.07281 0.00059 0.19425 0.01912 -0.07895 -0.09318 -0.17187 -0.15287 0.26134 -0.29311 0.12379 0.56676 -0.37275 0.33729 0.60123 0.42188 0.15704 0.51473 0.27574 0.10994 0.31335 0.30913 -0.19471 -0.14764 0.21889 0.28358 0.05896 0.27713 -0.03621 0.05142 0.01225 0.00208 0.01837 -0.00941 0.00130 0.00230 0.00226 0.00329 0.00764 0.00490 0.00008 -0.00071 -0.00035 0.00001 0.00464 0.00007 -0.00024 -0.00027 -0.00008 0.00013 -0.00036 -0.00848 0.00401 0.00201 0.00116 0.00802 0.00978 -0.00499 0.00128 0.00633 -0.04338 0.04747 -0.06637 0.01167 -0.01571 -0.03695 -0.03744 0.13240 0.04991 0.05401 -0.01007 0.03588 -0.04240 0.00931 0.00044 0.01707 0.01206 0.01550 0.00668 0.13237 -0.15539 -0.59443 -0.26897 -0.11961 -0.46684 -0.84741 -0.63790 -0.76734 0.15655 -0.61533 1.09241 0.01732 0.52189 -0.55656 0.07065 0.09653 0.57537 0.16376 0.31582 0.16595 -0.28267 -0.57973 -0.20282 0.33368 -0.07631 0.17317 -0.18120 0.23042 0.13892 -0.70625 0.44166 -0.24944 -0.01382 0.27952 -0.14088 0.13223 0.30446 -0.09589 -0.33919 -0.22602 -0.30731 -0.08129 0.20203 -0.34760 0.17438 -0.15706 0.01122 -0.05335 -0.33900 0.05070 -0.12111 -0.31841 -0.33339 -0.40689 -1.20405 -0.33974 0.25599 0.27214 0.94926 0.30584 -0.45427 0.17137 -0.03483 -0.48975 0.75349 -0.68497 -0.94157 -0.74960 -0.22120 -1.00055 -0.78061 -0.11609 -0.75479 -0.56123 -0.07977 0.13598 0.12983 0.25107 0.06178 0.44386 0.05284 -0.19158 -0.02748 -0.02341 -0.17146 0.10366 -0.00019 -0.01305 -0.01792 0.03814 0.02774 -0.01190 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85931 0.96561 0.83701 1.25237 1.06234 1.10378 0.44347 0.27223 0.36525 1.15907 0.83128 0.81906 0.68206 1.00499 1.02083 1.11559 0.19885 0.21765 0.34820 1.15909 0.83125 0.81215 0.66071 1.00261 0.98929 1.11227 0.16357 0.12559 0.29638 1.17427 0.81422 0.72923 0.58567 0.89443 0.87592 0.90613 0.10203 0.09123 0.16039 1.17427 0.81426 0.73327 0.61561 0.82549 0.91037 0.92295 0.06470 0.18867 0.16638 1.17426 0.81429 0.72715 0.58066 0.89291 0.88397 0.89829 0.13023 0.12283 0.14372 1.17422 0.81434 0.72688 0.67164 0.89668 0.92222 0.90375 0.17175 0.22313 0.18736 1.17443 0.81453 0.78961 0.10032 0.84188 0.85442 0.82427 0.10485 0.07239 0.12816 1.17422 0.81439 0.73508 0.68878 0.82507 0.97837 0.90080 0.11469 0.23893 0.16807 1.17422 0.81439 0.73472 0.70022 0.96326 0.83268 0.91253 0.23876 0.12219 0.17496 0.51530 0.25359 0.51786 0.28737 0.52088 0.27861 0.51401 0.22746 0.52005 0.28998 0.51958 0.27424 0.50362 0.18614 0.51499 0.26870 0.51633 0.26966 0.51533 0.27408 0.51842 0.25950 0.50826 0.21099 0.51848 0.25997 0.51731 0.24826 0.51452 0.24395 0.51743 0.24988 -0.0897 3.8340 2.0673 4.3568 -56.8631 -65.6012 -62.1009 -7.0597 0.6235 -1.1354 4.6586 -4.0794 -0.5792 -7.0597 0.6235 -1.1354 -39.5309 -1.1475 3.2088 -1.9121 2.5262 0.5304 -5.0814 -1.3273 6.6652 0.4239 -2157.6356 -474.4693 -277.5063 -30.8997 33.4696 -13.8232 -9.0219 12.4758 3.3512 -438.3691 -417.2378 -128.7524 3.3032 -0.6584 -1.6391 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 0 128.08769999999998 AuxInfo=1/0/N:7,9,10,6,4,5,8,2,3,1/E:(2,3)/CRV:7.3,10.1/rA:26O1NNCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s1s2s3;s3;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335762 0.000000 2.349796 2.370743 0.000000 3.600572 2.530939 4.579855 0.000000 2.823426 1.472028 3.740677 1.547941 0.000000 4.742544 3.128841 5.079253 1.545078 2.594272 0.000000 5.841816 4.555541 6.295472 2.571454 3.966642 1.544392 0.000000 1.275027 1.397561 1.403341 3.403972 2.492131 4.205899 5.458990 0.000000 2.800558 3.722108 1.469603 5.730768 4.960880 6.353753 7.447868 2.469939 0.000000 3.693239 2.801148 1.467306 5.075007 4.270154 5.165902 6.415956 2.519339 2.527174 0.000000 3.195154 2.775819 4.347140 1.107255 2.170617 2.186847 2.817336 3.212312 5.299162 5.042239 0.000000 4.275925 3.456190 5.562606 1.109778 2.167027 2.178670 2.794296 4.294860 6.659158 6.123420 1.779119 0.000000 3.766233 2.104475 4.428464 2.189416 1.108405 2.839622 4.267829 3.315976 5.733069 4.708841 3.092281 2.522366 0.000000 2.397883 2.077669 3.933118 2.179847 1.103318 3.532873 4.747882 2.556731 4.928461 4.755262 2.495375 2.463011 1.792538 0.000000 5.356975 3.459742 5.593845 2.180368 2.816561 1.110340 2.182326 4.733512 6.965041 5.516276 3.099564 2.535609 2.608740 3.808342 0.000000 4.560821 2.809469 4.412604 2.180889 2.840744 1.109581 2.177482 3.803613 5.700947 4.312273 2.534261 3.094866 3.186838 3.848582 1.780386 0.000000 3.246660 1.018219 2.557430 3.002972 2.151415 3.097939 4.559332 2.108716 4.021637 2.405985 3.377101 3.977766 2.419429 2.976330 3.269633 2.537740 0.000000 5.647315 4.734698 6.166249 2.833660 4.288242 2.196450 1.106172 5.383944 7.160261 6.420840 2.628354 3.151158 4.829152 4.945276 3.107548 2.540470 4.845803 0.000000 6.713117 5.222573 6.866496 3.537176 4.792808 2.206399 1.105681 6.185813 8.057055 6.772397 3.833024 3.812895 4.966908 5.675568 2.532672 2.527225 5.028418 1.788194 0.000000 6.313391 5.152399 7.066029 2.835563 4.276345 2.197115 1.106325 6.082394 8.208814 7.290167 3.179695 2.604226 4.472273 4.918277 2.546441 3.104329 5.271096 1.784842 1.787794 0.000000 3.543138 4.365589 2.137529 6.581646 5.633332 7.203397 8.387725 3.200648 1.107908 2.842483 6.251957 7.487462 6.278206 5.556362 7.710206 6.542438 4.584542 8.171879 8.972399 9.140275 0.000000 2.269042 3.872290 2.086858 5.593522 4.869970 6.445031 7.475993 2.481758 1.100986 3.428235 5.053334 6.410455 5.737472 4.618457 7.118951 5.946265 4.417196 7.123354 8.204207 8.134196 1.796553 0.000000 3.574881 4.373421 2.136176 6.182386 5.634486 6.645048 7.588558 3.215124 1.107666 2.835231 5.642194 7.161844 6.456780 5.707996 7.344707 5.890383 4.556332 7.189479 8.118123 8.428561 1.801027 1.798444 0.000000 4.062933 2.805349 2.147601 5.210191 4.187973 5.284543 6.667592 2.862756 3.279996 1.109725 5.395918 6.188028 4.375945 4.698559 5.417066 4.523062 2.264149 6.845415 7.001617 7.472168 3.353272 4.101507 3.795610 0.000000 4.451994 3.881899 2.102770 6.131976 5.353755 6.187289 7.365936 3.408639 2.545545 1.101799 6.019662 7.190466 5.800005 5.779883 6.559576 5.275635 3.501138 7.301832 7.665208 8.283289 2.592647 3.614232 2.597273 1.780792 0.000000 4.100081 2.851700 2.151314 4.728786 4.222580 4.532718 5.663511 2.895622 3.267321 1.110820 4.702261 5.821673 4.665201 4.902924 4.925048 3.555794 2.253007 5.665089 5.902298 6.616336 3.790820 4.092180 3.322180 1.803702 1.780054 0.000000 2.2921854 0.5725726 0.5245705 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4033 LenP2D= 13811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.88D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.164463320167 -460.121634615267 0.042828704900 -460.366011223577 -0.244376608310 -460.353236011472 0.012775212105 -460.425286450480 -0.072050439008 -460.468220908688 -0.042934458208 -460.468785555613 -0.000564646925 -460.468890000712 -0.000104445099 -460.468902919394 -0.000012918682 -460.468927463306 -0.000024543912 -460.468927275879 0.000000187427 -460.468927676282 -0.000000400403 -460.468927740736 -0.000000064454 -460.468927747540 -0.000000006804 -460.468927747600 -0.000000000060 -460.468927747596 0.000000000004 -460.468927747618 -0.000000000023 -460.468927748 17 4.587070791546e+02 -2.200216054055e+03 7.175246240701e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52756696e-02 1.50840736e+00 8.13342797e-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 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002399989 -0.044077282 -0.026214655 -0.010508347 0.009153763 0.005724434 0.003202030 -0.002384922 0.001212812 0.001853619 0.002913482 0.000965919 0.001574682 -0.007452636 -0.001154945 0.001308736 -0.003863005 -0.002188143 0.003568173 0.005063150 -0.000962043 -0.005689188 0.038235299 0.016724223 0.005046169 -0.003442496 0.000965759 0.004276673 -0.008440229 -0.002224401 -0.003257327 -0.002434199 -0.005046513 0.006532218 -0.004977119 0.000540240 0.005091969 -0.000440412 0.007275776 -0.003459696 -0.005061754 -0.000856432 0.001738788 0.001491808 0.008857740 -0.007028670 0.003917087 -0.000133468 -0.001098868 0.003891644 0.001116973 -0.001309653 -0.001323328 -0.006981053 0.004543740 0.006788638 -0.001500478 0.005787510 -0.004410393 0.000137547 -0.010415841 -0.000489684 0.001465888 0.003200725 -0.004833219 -0.000925017 -0.004866270 0.005065195 -0.007822986 -0.000618726 0.004146723 0.011190993 -0.002997726 0.002081018 -0.000533144 0.005925267 0.010882873 0.000364970 0.044077282 0.008809335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.476444748088 -460.476665335362 -0.000220587274 -460.476665534883 -0.000000199520 -460.476718655168 -0.000053120285 -460.476717733899 0.000000921269 -460.476719039938 -0.000001306039 -460.476719017596 0.000000022342 -460.476719059301 -0.000000041705 -460.476719059709 -0.000000000409 -460.476719059740 -0.000000000031 -460.476719059745 -0.000000000004 -460.476719060 11 4.581360477116e+02 -2.183878362910e+03 7.097199302530e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 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 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 -18.705242 -14.018113 -14.007713 -10.004345 -9.937517 -9.919994 -9.914290 -9.890866 -9.884272 -9.880269 -0.936322 -0.844170 -0.821347 -0.709812 -0.659874 -0.652867 -0.614713 -0.563989 -0.525960 -0.505934 -0.480423 -0.434215 -0.419913 -0.411442 -0.388379 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22.047552 22.046445 15.960831 15.958086 15.959132 15.957953 15.959172 15.957968 15.957797 2.278095 2.179692 1.940847 1.387518 1.445230 1.537318 1.563174 1.475280 1.425019 1.409805 1.438457 1.275084 1.055088 1.103366 1.233835 1.098462 1.106006 1.013775 1.269226 1.513311 1.186083 1.370656 1.832953 1.166660 1.328261 1.102319 1.228883 2.071537 2.254670 1.854238 2.230815 1.253914 1.503434 1.115491 1.139068 1.089677 1.062352 1.298430 1.074716 1.216345 1.036641 1.272987 1.177949 1.166084 1.157933 0.941994 1.237016 1.345600 0.746512 1.018299 1.415453 1.591718 1.287685 1.401592 1.420555 1.337898 1.721825 1.464333 1.646610 1.950369 1.421560 1.491183 1.920078 1.390554 1.796430 2.313989 1.723335 1.374452 2.048628 1.920818 2.800040 2.177721 2.111057 2.089129 2.308202 2.227861 2.933173 2.358847 2.251695 2.210161 2.405736 2.323702 2.156641 2.662034 2.845417 2.858903 2.825045 2.949994 3.003026 2.953177 3.024021 2.822902 2.788676 2.914126 2.540228 2.623451 2.582903 2.716045 2.602676 2.567124 2.741818 2.663465 2.692348 2.607939 2.677012 2.591624 2.783408 2.794057 2.952195 3.871265 3.493297 5.130464 57.395426 57.413497 57.393894 57.394750 57.404759 57.388555 57.371990 80.072226 80.074378 105.845368 4.581360477116D+02 PT1264.900S 2017-07-17T16:13:51.000+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 O N N C C C C C C C H H H H H H H H H H H H H H H H -0.293785 -0.397581 -0.152921 -0.333525 -0.415958 -0.368303 -0.691959 0.295130 -0.638410 -0.667944 0.231109 0.194768 0.200519 0.258534 0.189974 0.206183 0.310239 0.216308 0.214012 0.210592 0.222082 0.280752 0.221544 0.234431 0.241523 0.232687 0.00000 -9.91999 -9.91429 -9.89087 -9.88427 -9.88027 -0.93632 -0.84417 -0.82135 -0.70981 -0.65987 -0.65287 -0.61471 -0.56399 -0.52596 -0.50593 -0.48042 -0.43421 -0.41991 -0.41144 -0.38838 -0.37986 -0.37693 -0.36168 -0.35557 -0.34349 -0.33916 -0.32700 -0.31762 -0.31260 -0.29342 -0.27984 -0.27721 -0.19777 -0.19155 -0.18553 0.02515 0.04878 0.07956 0.08993 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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 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 -18.70524 -14.01811 -14.00771 -10.00434 -9.93752 -9.91999 -9.91429 -9.89087 -9.88427 -9.88027 -0.93632 -0.84417 -0.82135 -0.70981 -0.65987 -0.65287 -0.61471 -0.56399 -0.52596 -0.50593 -0.48042 -0.43421 -0.41991 -0.41144 -0.38838 -0.37986 -0.37693 -0.36168 -0.35557 -0.34349 -0.33916 -0.32700 -0.31762 -0.31260 -0.29342 -0.27984 -0.27721 -0.19777 -0.19155 -0.18553 0.02515 0.04878 0.07956 0.08993 0.09857 0.10331 0.11349 0.12619 0.12998 0.13890 0.14388 0.15210 0.15502 0.16264 0.16748 0.17508 0.18340 0.18763 0.19887 0.20472 0.21051 0.21409 0.22166 0.23328 0.25025 0.27072 0.27584 0.28094 0.28982 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13249 0.85925 0.96767 0.85736 1.25585 1.03535 1.09711 0.45870 0.28091 0.38770 1.15911 0.83127 0.81842 0.69924 0.98958 1.00356 1.12910 0.19396 0.20489 0.37757 1.15912 0.83125 0.81274 0.67001 0.99466 0.97993 1.12015 0.15734 0.11801 0.30916 1.17432 0.81425 0.72758 0.60240 0.88346 0.87200 0.89765 0.09573 0.09960 0.16129 1.17432 0.81427 0.73135 0.63496 0.81898 0.89372 0.91788 0.06360 0.16997 0.17110 1.17431 0.81432 0.72556 0.59785 0.88092 0.87804 0.88981 0.12117 0.12422 0.14576 1.17426 0.81437 0.72524 0.68600 0.88821 0.91569 0.89504 0.17404 0.22381 0.18967 1.17449 0.81454 0.79031 0.11869 0.83642 0.84842 0.80909 0.09169 0.06469 0.13323 1.17425 0.81441 0.73215 0.69966 0.82413 0.97214 0.89019 0.11898 0.23212 0.17202 1.17425 0.81444 0.73168 0.70771 0.95717 0.82066 0.91194 0.24165 0.11736 0.18631 0.51134 0.26643 0.51223 0.29771 0.51495 0.28665 0.50826 0.23291 0.51402 0.29794 0.51460 0.29357 0.50024 0.19164 0.51047 0.27520 0.51137 0.27576 0.51059 0.27969 0.51228 0.26862 0.50259 0.21053 0.51248 0.26950 0.51056 0.25505 0.51152 0.24654 0.51084 0.26095 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 O N N C C C C C C C H H H H H H H H H H H H H H H H -0.332379 -0.406698 -0.152374 -0.328285 -0.390144 -0.351973 -0.686348 0.318436 -0.630054 -0.663155 0.222233 0.190054 0.198397 0.258832 0.188044 0.191833 0.308122 0.214330 0.212864 0.209721 0.219093 0.286887 0.218015 0.234386 0.241948 0.228214 0.00000 4.66066005e-02 1.57225867e+00 7.19417303e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1185 3.9963 1.8286 4.3964 -56.6778 -65.4772 -62.5871 -7.4945 0.4392 -0.6854 4.9029 -3.8965 -1.0064 -7.4945 0.4392 -0.6854 -36.8365 -0.7201 0.4787 -0.4343 3.6212 -0.8883 -4.1983 -1.5724 6.1783 -0.1448 -2273.5554 -486.2615 -266.7549 -39.4410 36.4268 -25.7611 -10.3740 18.9831 -1.5172 -462.0571 -437.5128 -127.8874 0.8883 0.2494 -5.2336 0 -460.4767191 3.803E-9 1.466E-5 3.64519,-2.8969718,-0.7482183,-5.5719825,0.3265279,-0.5095849 C01 [X(C7H16N2O1)] 0.0466066 1.5722587 0.7194173 @ 0.000000294 0.000003855 -0.000007740 -0.000021695 -0.000003220 0.000034338 -0.000026981 -0.000064761 0.000053449 -0.000005778 -0.000005321 0.000004622 0.000020903 -0.000001662 -0.000018538 -0.000002314 0.000001807 0.000014012 0.000004069 0.000007332 -0.000004017 0.000010292 0.000007414 -0.000059147 0.000001444 -0.000006381 -0.000002100 -0.000003280 0.000019327 0.000007153 0.000003170 0.000003049 -0.000002316 0.000001880 0.000005458 0.000000042 -0.000004065 -0.000001833 0.000004127 0.000002501 0.000000787 0.000000276 -0.000002544 0.000005090 0.000002078 -0.000001395 0.000004773 0.000001345 0.000008749 0.000009008 -0.000007696 0.000001238 0.000009434 0.000004845 -0.000000276 0.000004172 0.000008223 0.000000142 0.000004514 0.000003677 0.000010601 0.000015195 -0.000003268 0.000004147 0.000002037 -0.000000952 0.000001289 -0.000010593 -0.000027085 -0.000003908 -0.000005748 -0.000004871 0.000001661 -0.000005061 -0.000002851 -0.000000146 0.000001329 0.000002396 128.08769999999998 AuxInfo=1/0/N:7,9,10,6,4,5,8,2,3,1/E:(2,3)/CRV:7.3,10.1/rA:26O1NNCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s1s2s3;s3;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000142949 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:7,9,10,6,4,5,8,2,3,1/E:(2,3)/CRV:7.3,10.1/rA:26O1NNCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s1s2s3;s3;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5112.inp" -scrdir="/scratch/" chk=000142949-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000142949 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 16 14 14 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 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 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 (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| 0.000161 0.000043 0.116875 0.034030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.209133e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 555.5456277867 132 304 132 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 128.08769999999998 AuxInfo=1/0/N:7,9,10,6,4,5,8,2,3,1/E:(2,3)/CRV:7.3,10.1/rA:26O1NNCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s1s2s3;s3;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335763 0.000000 2.349796 2.370743 0.000000 3.600573 2.530939 4.579856 0.000000 2.823426 1.472027 3.740677 1.547942 0.000000 4.742544 3.128841 5.079253 1.545078 2.594272 0.000000 5.841817 4.555542 6.295472 2.571454 3.966643 1.544392 0.000000 1.275028 1.397562 1.403340 3.403973 2.492132 4.205900 5.458990 0.000000 2.800558 3.722108 1.469604 5.730769 4.960880 6.353753 7.447868 2.469939 0.000000 3.693239 2.801148 1.467306 5.075007 4.270153 5.165902 6.415956 2.519338 2.527175 0.000000 3.195154 2.775819 4.347139 1.107255 2.170617 2.186847 2.817336 3.212312 5.299162 5.042238 0.000000 4.275926 3.456190 5.562606 1.109777 2.167028 2.178669 2.794295 4.294861 6.659159 6.123421 1.779119 0.000000 3.766233 2.104475 4.428464 2.189416 1.108405 2.839622 4.267830 3.315977 5.733069 4.708841 3.092281 2.522366 0.000000 2.397884 2.077669 3.933118 2.179848 1.103318 3.532873 4.747882 2.556732 4.928461 4.755262 2.495375 2.463011 1.792537 0.000000 5.356976 3.459741 5.593844 2.180368 2.816561 1.110341 2.182327 4.733512 6.965041 5.516276 3.099565 2.535610 2.608740 3.808342 0.000000 4.560822 2.809469 4.412604 2.180889 2.840744 1.109582 2.177483 3.803613 5.700947 4.312272 2.534261 3.094866 3.186839 3.848583 1.780387 0.000000 3.246660 1.018219 2.557430 3.002972 2.151414 3.097939 4.559332 2.108716 4.021637 2.405986 3.377100 3.977766 2.419429 2.976329 3.269633 2.537740 0.000000 5.647316 4.734699 6.166250 2.833660 4.288243 2.196450 1.106172 5.383945 7.160261 6.420840 2.628355 3.151158 4.829153 4.945276 3.107548 2.540470 4.845804 0.000000 6.713118 5.222573 6.866496 3.537176 4.792808 2.206399 1.105682 6.185814 8.057056 6.772396 3.833025 3.812894 4.966908 5.675568 2.532673 2.527225 5.028417 1.788195 0.000000 6.313392 5.152399 7.066029 2.835563 4.276345 2.197115 1.106324 6.082395 8.208814 7.290166 3.179696 2.604226 4.472274 4.918278 2.546442 3.104330 5.271096 1.784841 1.787794 0.000000 3.543138 4.365589 2.137530 6.581647 5.633333 7.203397 8.387725 3.200648 1.107908 2.842483 6.251957 7.487463 6.278206 5.556363 7.710206 6.542438 4.584543 8.171879 8.972399 9.140275 0.000000 2.269043 3.872291 2.086859 5.593523 4.869970 6.445031 7.475994 2.481758 1.100985 3.428236 5.053334 6.410455 5.737473 4.618457 7.118951 5.946265 4.417196 7.123355 8.204208 8.134196 1.796554 0.000000 3.574880 4.373420 2.136176 6.182386 5.634485 6.645048 7.588558 3.215123 1.107666 2.835231 5.642193 7.161844 6.456780 5.707996 7.344707 5.890382 4.556333 7.189479 8.118123 8.428560 1.801027 1.798444 0.000000 4.062934 2.805349 2.147601 5.210192 4.187972 5.284543 6.667592 2.862756 3.279996 1.109725 5.395917 6.188028 4.375945 4.698559 5.417065 4.523061 2.264149 6.845415 7.001616 7.472168 3.353272 4.101508 3.795610 0.000000 4.451994 3.881899 2.102770 6.131976 5.353754 6.187289 7.365936 3.408638 2.545546 1.101799 6.019662 7.190466 5.800005 5.779883 6.559575 5.275634 3.501138 7.301832 7.665208 8.283289 2.592647 3.614232 2.597274 1.780792 0.000000 4.100082 2.851701 2.151314 4.728787 4.222580 4.532719 5.663512 2.895622 3.267321 1.110819 4.702262 5.821674 4.665201 4.902925 4.925048 3.555794 2.253007 5.665090 5.902299 6.616336 3.790819 4.092180 3.322180 1.803702 1.780053 0.000000 C7H16N2O 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 0 128.08769999999998 AuxInfo=1/0/N:7,9,10,6,4,5,8,2,3,1/E:(2,3)/CRV:7.3,10.1/rA:26O1NNCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s6;s1s2s3;s3;s3;s4;s4;s5;s5;s6;s6;s2;s7;s7;s7;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2921848 0.5725725 0.5245704 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= 4278 NPrTT= 21168 LenC2= 4033 LenP2D= 13811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.88D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.186062834113 -460.097223210238 0.088839623875 -460.364321113951 -0.267097903713 -460.386763474662 -0.022442360712 -460.451677862110 -0.064914387447 -460.475019935404 -0.023342073294 -460.476558321898 -0.001538386494 -460.476635859015 -0.000077537117 -460.476649483944 -0.000013624929 -460.476650992887 -0.000001508943 -460.476697076613 -0.000046083726 -460.476697270954 -0.000000194341 -460.476697227858 0.000000043096 -460.476697282764 -0.000000054906 -460.476697285357 -0.000000002594 -460.476697285400 -0.000000000042 -460.476697285408 -0.000000000009 -460.476697285416 -0.000000000008 -460.476697285 18 4.581361832101e+02 -2.183878470615e+03 7.097199623330e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780229. IVT= 72946 IEndB= 72946 NGot= 2818572288 MDV= 2779968312 LenX= 2779968312 LenY= 2779950447 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714877. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 1.01D+02 4.44D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 4.72D+01 1.90D+00. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 9.52D-02 2.70D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 3.30D-05 5.44D-04. 33 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 2.55D-09 6.18D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 1.50D-13 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 348 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.057 -4.443 90.665 6.515 2.718 78.081 152.772 -8.538 159.307 15.987 14.884 126.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT579.600S 2017-07-17T16:15:46.000+02:00 -18.70524 -14.01811 -14.00771 -10.00434 -9.93751 -9.91999 -9.91429 -9.89087 -9.88427 -9.88027 -0.93632 -0.84417 -0.82135 -0.70981 -0.65987 -0.65287 -0.61471 -0.56399 -0.52596 -0.50593 -0.48042 -0.43421 -0.41991 -0.41144 -0.38838 -0.37986 -0.37693 -0.36168 -0.35557 -0.34349 -0.33916 -0.32700 -0.31762 -0.31260 -0.29342 -0.27984 -0.27722 -0.19777 -0.19156 -0.18552 0.02515 0.04879 0.07956 0.08993 0.09857 0.10331 0.11349 0.12620 0.12999 0.13890 0.14388 0.15210 0.15502 0.16264 0.16748 0.17508 0.18340 0.18764 0.19888 0.20473 0.21050 0.21410 0.22167 0.23328 0.25026 0.27072 0.27585 0.28094 0.28983 0.29394 0.29826 0.30165 0.30697 0.32232 0.34503 0.36601 0.37019 0.38245 0.39631 0.41427 0.43458 0.44104 0.47298 0.48288 0.48984 0.50013 0.52760 0.60843 0.64256 0.65556 0.68168 0.69919 0.74197 0.80270 0.82181 0.85000 0.85016 0.88602 0.89740 0.92948 0.95220 0.97264 0.99958 1.00996 1.02778 1.03783 1.06307 1.06806 1.09326 1.09612 1.10826 1.12184 1.13642 1.14493 1.19806 1.21704 1.25346 1.30772 1.37885 1.42870 1.47198 1.71274 22.38102 22.49388 22.53023 22.56796 22.59443 22.64757 22.66795 31.48926 31.51530 41.58264 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 O N N C C C C C C C H H H H H H H H H H H H H H H H -0.332396 -0.406756 -0.152316 -0.328346 -0.389841 -0.352086 -0.686268 0.318373 -0.630095 -0.663167 0.222245 0.190068 0.198329 0.258760 0.188052 0.191864 0.308121 0.214317 0.212856 0.209711 0.219097 0.286898 0.218026 0.234377 0.241955 0.228223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.332396 -0.098635 -0.152316 0.083966 0.067247 0.027829 -0.049385 0.318373 0.093927 0.041388 0.00000 4.18567195e-02 1.61637233e+00 6.14213881e-01 1.14056858e+02 -4.44325543e+00 9.06649289e+01 6.51478638e+00 2.71779734e+00 7.80806445e+01 -18.9025 -4.8173 0.0007 0.0008 0.0010 9.7549 19.7949 46.8818 58.8336 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 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 15.1477 46.7117 58.7829 72.1148 115.4207 116.5893 161.0147 195.1167 212.9779 230.0479 257.8596 292.1516 368.7522 382.3711 427.1580 490.3975 531.9586 580.9561 709.0569 736.0305 773.2133 846.1855 850.6280 934.9957 969.5921 999.8025 1051.5528 1060.6276 1097.1033 1106.6492 1120.7719 1132.6134 1136.2691 1201.6487 1226.8030 1257.3505 1266.7348 1285.7405 1308.8850 1341.1445 1348.2412 1370.2513 1391.5890 1416.6919 1444.8560 1447.4455 1458.0299 1472.4035 1476.2152 1477.6510 1478.0254 1485.5394 1492.8366 1498.9170 1506.1880 1610.1053 2932.3809 2955.1951 2958.3228 2973.4199 2975.1995 2985.1927 2997.7694 3000.9566 3029.0854 3043.8090 3071.1387 3071.9237 3076.2164 3094.1148 3110.6783 3583.7207 3.5239 3.2020 1.6283 1.5664 2.2412 2.4659 1.2917 2.5730 2.0355 1.1644 2.2681 2.8080 3.2223 2.5303 1.1937 2.9149 2.9751 4.3258 7.1561 1.3149 2.1355 2.0727 1.8426 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