Gaussian 09 GINC-KIMIK2021 CBGUSER 000194312 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.08929999999992 0 1 AuxInfo=1/0/N:13,12,14,9,10,11,8,7,6,3,4,5,2,1/E:(11,12)/CRV:11.1,12.1/rA:29OOOO1O1NCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s4s5;s6;s2s7;s7;s1s8;s1s3s9;s7;s10;s2;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27220.inp" -scrdir="/scratch/" chk=000194312.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000194312 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 10 11 8 14 11 26 6 6 7 8 9 12 10 15 11 16 17 13 18 19 20 21 22 23 24 25 27 28 29 1.4393 1.4416 1.4375 1.4453 1.4085 0.9883 1.2153 1.2214 1.5616 1.559 1.5356 1.5213 1.5554 1.1167 1.5378 1.1108 1.1113 1.5177 1.1187 1.1062 1.1012 1.0996 1.1039 1.1017 1.0971 1.0985 1.0934 1.0963 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 11 4 4 5 6 6 6 8 8 9 2 2 2 7 7 10 7 7 7 11 11 16 1 1 1 8 8 13 1 1 1 3 3 9 7 7 7 20 20 21 10 10 10 23 23 24 2 2 2 27 27 28 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 14 26 5 7 7 8 9 12 9 12 12 7 10 15 10 15 15 11 16 17 16 17 17 8 13 18 13 18 18 3 9 19 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 116.6438 114.662 110.9805 124.7717 117.6781 117.5304 108.7645 105.1265 106.9271 109.8431 112.4422 113.3408 108.7768 105.0079 111.3466 112.9638 109.3883 109.3189 111.5758 111.0359 111.0929 109.2891 108.6163 104.9933 109.2863 111.4968 100.7195 114.4281 109.2939 110.7388 102.9459 109.9704 111.5306 110.6462 105.92 115.0728 111.2113 112.4911 110.9299 107.9966 106.1912 107.7417 110.1708 111.0376 112.9509 108.3084 106.5549 107.6061 109.937 111.1727 102.2609 111.205 110.9523 110.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 11 11 11 10 10 10 14 14 14 8 8 8 26 26 26 4 4 4 5 5 5 6 6 6 9 9 9 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 8 8 8 9 9 9 2 2 2 7 7 7 15 15 15 7 7 7 16 16 16 17 17 17 1 1 1 8 8 8 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 8 8 8 14 14 14 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 8 13 18 3 9 19 7 10 15 27 28 29 1 9 19 8 9 12 8 9 12 2 10 15 2 10 15 2 10 15 11 16 17 11 16 17 11 16 17 20 21 22 20 21 22 20 21 22 1 13 18 1 13 18 1 13 18 1 3 19 1 3 19 1 3 19 23 24 25 23 24 25 23 24 25 56.888 -70.6085 171.8818 -177.6468 -59.7117 69.1961 108.5743 -130.2423 -12.0446 69.0781 -54.5028 -173.0112 33.4781 -83.9806 150.6819 160.4438 -81.9621 38.7867 -21.098 96.4961 -142.7551 -79.3749 164.4506 42.4437 166.0681 49.8936 -72.1133 38.8555 -77.319 160.6741 -168.4172 69.3969 -47.0537 -51.5573 -173.7432 69.8061 75.151 -47.0349 -163.4856 -172.24 -50.9492 69.812 68.4521 -170.2571 -49.4959 -56.8735 64.4174 -174.8214 -169.1216 -43.2939 81.5314 -50.7276 75.1001 -160.0745 71.3183 -162.854 -38.0287 55.2314 168.2883 -71.7183 178.4169 -68.5262 51.4673 -67.5591 45.4978 165.4913 -176.0462 -56.0564 64.9278 59.289 179.2788 -59.7369 -64.7688 55.221 176.2053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6247 LenP2D= 21499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.69D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00268 0.00338 0.00510 0.00548 0.00874 0.01036 0.01167 0.01500 0.02905 0.03885 0.04375 0.04443 0.04787 0.05022 0.05139 0.05491 0.05539 0.05642 0.05734 0.05819 0.05954 0.06056 0.06718 0.06848 0.07387 0.08000 0.08107 0.09126 0.09957 0.10146 0.10554 0.11472 0.14680 0.15039 0.15792 0.15839 0.15898 0.15972 0.16005 0.16020 0.16038 0.16131 0.16382 0.16605 0.17692 0.18525 0.18991 0.22266 0.24778 0.25484 0.25859 0.26617 0.27203 0.28735 0.28951 0.30591 0.31350 0.31744 0.31818 0.32476 0.32499 0.33008 0.33299 0.33367 0.33592 0.33664 0.34015 0.34025 0.34104 0.34428 0.34880 0.36460 0.37809 0.38399 0.39630 0.41123 0.43905 0.49834 0.71355 0.95545 RFO step: Lambda=-7.85036789D-08. 1 2 3 0.00110581 0.00000176 0.00000000 0.00000166 0.00000010 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.81172 2.78515 2.77002 2.77912 2.71133 1.87547 2.42238 2.43099 3.01922 2.92485 2.94022 2.90480 2.95340 2.09360 2.92187 2.08642 2.09341 2.90437 2.08852 2.08863 2.08184 2.08109 2.08118 2.08561 2.08447 2.08242 2.09529 2.09162 2.08104 1.99181 1.98335 1.89707 2.16235 2.04929 2.06951 1.86422 1.82222 1.86651 1.90984 2.01115 1.97597 1.89921 1.93054 1.92156 1.98218 1.86288 1.86579 1.94248 1.92414 1.91559 1.90965 1.87827 1.89249 1.90988 1.96386 1.78879 2.03515 1.86169 1.88481 1.86391 1.91649 1.94013 1.95408 1.82732 1.95841 1.92496 1.91817 1.92549 1.88793 1.89671 1.91003 1.90757 1.90662 1.97876 1.90461 1.87950 1.88551 1.94952 1.93065 1.84395 1.91498 1.90635 1.91706 0.99041 -1.30165 2.96143 3.10619 -1.05479 1.12277 2.34363 -1.75063 0.30762 1.10562 -1.03294 -3.10665 0.86393 -1.23432 2.92288 2.81550 -1.44539 0.65327 -0.39190 1.63040 -2.55412 -1.27024 2.85446 0.80296 3.05004 0.89156 -1.15994 0.79997 -1.35851 2.87317 -2.92013 1.24069 -0.84280 -0.92992 -3.05229 1.14741 1.33938 -0.78299 -2.86649 -2.85491 -0.77493 1.33278 1.35934 -2.84386 -0.73616 -0.85766 1.22233 -2.95315 -3.04757 -0.79405 1.31259 -0.90626 1.34726 -2.82928 1.14355 -2.88611 -0.77947 1.00684 3.07414 -1.16013 3.13762 -1.07826 0.97065 -1.09265 0.97465 3.02357 3.13883 -1.06159 1.04210 0.91145 2.99421 -1.18528 -1.18287 0.89990 3.00359 0.00005 0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00001 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-0.00024 -0.00032 -0.00061 -0.00060 -0.00079 0.00049 0.00048 0.00045 -0.00064 -0.00060 -0.00058 0.00119 0.00110 0.00118 0.00109 0.00099 0.00107 -0.00009 0.00001 0.00007 -0.00007 0.00003 0.00009 -0.00012 -0.00002 0.00004 -0.00023 -0.00023 -0.00028 -0.00015 -0.00015 -0.00020 -0.00016 -0.00016 -0.00021 -0.00081 -0.00064 -0.00060 -0.00090 -0.00074 -0.00069 -0.00083 -0.00067 -0.00062 -0.00015 -0.00018 -0.00024 -0.00007 -0.00010 -0.00016 -0.00005 -0.00008 -0.00014 0.00029 0.00032 0.00034 0.00033 0.00035 0.00037 0.00041 0.00043 0.00046 0.00090 0.00087 0.00087 0.00090 0.00087 0.00087 0.00094 0.00090 0.00091 0.00010 0.00008 -0.00005 0.00001 0.00004 0.00001 0.00006 -0.00005 -0.00020 -0.00007 0.00013 0.00003 0.00007 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00004 0.00001 0.00001 -0.00018 -0.00013 0.00000 0.00004 -0.00030 0.00027 0.00018 -0.00003 -0.00013 0.00009 -0.00009 0.00000 -0.00015 0.00002 0.00006 0.00009 0.00000 0.00000 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-0.00061 -0.00099 -0.00088 -0.00078 -0.00096 -0.00085 -0.00075 -0.00006 -0.00015 -0.00018 -0.00010 -0.00019 -0.00022 -0.00004 -0.00013 -0.00016 0.00022 0.00034 0.00039 0.00015 0.00027 0.00033 0.00032 0.00044 0.00050 0.00135 0.00121 0.00129 0.00138 0.00124 0.00132 0.00137 0.00123 0.00131 2.81179 2.78522 2.76991 2.77915 2.71136 1.87546 2.42236 2.43081 3.01896 2.92477 2.94048 2.90487 2.95354 2.09361 2.92184 2.08637 2.09340 2.90438 2.08854 2.08863 2.08183 2.08107 2.08121 2.08559 2.08450 2.08242 2.09531 2.09160 2.08104 1.99152 1.98339 1.89708 2.16245 2.04890 2.06981 1.86453 1.82216 1.86628 1.90980 2.01106 1.97609 1.89921 1.93039 1.92166 1.98228 1.86293 1.86570 1.94253 1.92403 1.91546 1.90970 1.87831 1.89259 1.90984 1.96370 1.78893 2.03536 1.86166 1.88470 1.86400 1.91643 1.94009 1.95416 1.82737 1.95831 1.92509 1.91813 1.92533 1.88798 1.89655 1.91020 1.90752 1.90643 1.97895 1.90462 1.87949 1.88558 1.94953 1.93056 1.84396 1.91509 1.90631 1.91706 0.99082 -1.30135 2.96186 3.10555 -1.05531 1.12205 2.34344 -1.75080 0.30731 1.10574 -1.03289 -3.10656 0.86338 -1.23489 2.92235 2.81927 -1.44155 0.65711 -0.38803 1.63433 -2.55019 -1.27064 2.85420 0.80271 3.04958 0.89123 -1.16026 0.79945 -1.35890 2.87280 -2.92018 1.24061 -0.84286 -0.92965 -3.05205 1.14767 1.33958 -0.78282 -2.86628 -2.85573 -0.77563 1.33217 1.35835 -2.84474 -0.73694 -0.85862 1.22148 -2.95391 -3.04763 -0.79420 1.31241 -0.90637 1.34707 -2.82951 1.14351 -2.88624 -0.77963 1.00706 3.07448 -1.15973 3.13778 -1.07799 0.97098 -1.09232 0.97509 3.02407 3.14018 -1.06038 1.04340 0.91283 2.99545 -1.18396 -1.18150 0.90113 3.00490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000016 0.005891 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.815048e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 10 11 8 14 11 26 6 6 7 8 9 12 10 15 11 16 17 13 18 19 20 21 22 23 24 25 27 28 29 1.4879 1.4738 1.4658 1.4706 1.4348 0.9925 1.2819 1.2864 1.5977 1.5478 1.5559 1.5372 1.5629 1.1079 1.5462 1.1041 1.1078 1.5369 1.1052 1.1053 1.1017 1.1013 1.1013 1.1037 1.1031 1.102 1.1088 1.1068 1.1012 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 11 4 4 5 6 6 6 8 8 9 2 2 2 7 7 10 7 7 7 11 11 16 1 1 1 8 8 13 1 1 1 3 3 9 7 7 7 20 20 21 10 10 10 23 23 24 2 2 2 27 27 28 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 14 26 5 7 7 8 9 12 9 12 12 7 10 15 10 15 15 11 16 17 16 17 17 8 13 18 13 18 18 3 9 19 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 114.1224 113.6377 108.6942 123.8933 117.4157 118.5744 106.8117 104.4055 106.9433 109.4258 115.2305 113.2146 108.8169 110.6121 110.0975 113.5704 106.735 106.902 111.2962 110.2449 109.7551 109.4148 107.6172 108.432 109.4283 112.5208 102.4904 116.6055 106.6668 107.9918 106.7941 109.8068 111.1613 111.9605 104.6976 112.2086 110.2921 109.9033 110.3222 108.1703 108.6732 109.4364 109.2958 109.2415 113.3747 109.1261 107.6877 108.0315 111.6995 110.6183 105.6508 109.7206 109.2255 109.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 11 11 11 10 10 10 14 14 14 8 8 8 26 26 26 4 4 4 5 5 5 6 6 6 9 9 9 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 8 8 8 9 9 9 2 2 2 7 7 7 15 15 15 7 7 7 16 16 16 17 17 17 1 1 1 8 8 8 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 11 11 11 8 8 8 14 14 14 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 8 13 18 3 9 19 7 10 15 27 28 29 1 9 19 8 9 12 8 9 12 2 10 15 2 10 15 2 10 15 11 16 17 11 16 17 11 16 17 20 21 22 20 21 22 20 21 22 1 13 18 1 13 18 1 13 18 1 3 19 1 3 19 1 3 19 23 24 25 23 24 25 23 24 56.7465 -74.5791 169.6777 177.9714 -60.4352 64.3299 134.28 -100.3038 17.6254 63.3472 -59.183 -177.9979 49.4995 -70.7213 167.4688 161.316 -82.8146 37.4298 -22.4542 93.4152 -146.3404 -72.7797 163.5486 46.0061 174.7545 51.0828 -66.4597 45.835 -77.8367 164.6207 -167.3111 71.0861 -48.2892 -53.2805 -174.8832 65.7415 76.7406 -44.8622 -164.2375 -163.5744 -44.3999 76.3625 77.8843 -162.9412 -42.1788 -49.1402 70.0343 -169.2032 -174.6129 -45.4956 75.2061 -51.925 77.1923 -162.106 65.5205 -165.3621 -44.6605 57.6879 176.1353 -66.4704 179.7726 -61.7799 55.6144 -62.604 55.8434 173.2377 179.8417 -60.8246 59.7082 52.2221 171.5557 -67.9115 -67.7734 51.5603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.08929999999992 AuxInfo=1/0/N:13,12,14,9,10,11,8,7,6,3,4,5,2,1/E:(11,12)/CRV:11.1,12.1/rA:29OOOO1O1NCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s4s5;s6;s2s7;s7;s1s8;s1s3s9;s7;s10;s2;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.640365 0.000000 2.229814 5.459639 0.000000 5.155738 4.056632 5.431317 0.000000 4.539901 3.224864 5.368314 2.159099 0.000000 4.225710 3.109265 4.849771 1.215290 1.221369 0.000000 2.898565 2.437139 3.770644 2.383019 2.386147 1.561644 0.000000 2.443258 1.437464 4.139645 3.638144 2.696976 2.536872 1.559044 0.000000 2.440836 3.771078 2.424114 3.048685 3.181013 2.459305 1.535555 2.532550 0.000000 1.439285 2.375586 3.583405 4.947155 4.172126 3.928978 2.596526 1.555372 2.948326 0.000000 1.441650 4.145573 1.408508 4.509135 4.474960 3.851595 2.541579 2.916553 1.537838 2.451710 0.000000 3.748498 2.760758 4.520996 2.726660 3.521503 2.477168 1.521265 2.560406 2.554058 3.269213 3.206679 0.000000 2.444593 2.752047 4.270779 5.563405 5.216002 4.738542 3.277407 2.583639 3.771388 1.517734 3.070207 3.238148 0.000000 4.745516 1.445289 6.558491 4.417768 3.130075 3.473737 3.406270 2.426714 4.752748 3.535723 5.335768 3.900181 4.102064 0.000000 2.792804 2.117035 4.380381 3.840257 2.298899 2.629119 2.198506 1.116666 2.875499 2.194379 3.404317 3.490593 3.509702 2.474418 0.000000 3.394334 4.597710 2.755258 2.912877 3.705173 2.780562 2.194604 3.509534 1.110785 3.955042 2.174247 2.736471 4.549866 5.576418 3.898817 0.000000 2.746595 4.221916 2.570783 3.278365 2.938086 2.589892 2.195740 2.872401 1.111334 3.391044 2.165911 3.499391 4.512336 4.952518 2.771893 1.762847 0.000000 1.980416 2.808591 4.194225 5.780817 4.648350 4.667126 3.527458 2.195578 3.845662 1.118716 3.306783 4.316723 2.181177 3.641495 2.395176 4.911730 4.050374 0.000000 2.114838 4.418030 2.015514 4.882652 5.184964 4.386249 2.959196 3.443314 2.242852 2.826447 1.106189 3.077610 2.861235 5.753269 4.171699 2.535348 3.119680 3.781214 0.000000 3.445143 3.130057 4.216447 3.763111 4.448053 3.458699 2.176915 2.892756 2.801926 3.044940 2.898013 1.101156 2.613622 4.470045 3.941428 3.000727 3.868273 4.136319 2.434716 0.000000 4.555688 3.767632 4.878775 2.406007 3.854428 2.663719 2.191652 3.525809 2.878722 4.284613 3.728611 1.099646 4.254119 4.758679 4.331078 2.623323 3.793940 5.349678 3.534101 1.780449 0.000000 4.406360 2.343707 5.500642 3.064593 3.663401 2.801799 2.175439 2.741063 3.509521 3.588561 4.134595 1.103870 3.402686 3.335814 3.671635 3.789813 4.345597 4.509210 4.007665 1.763224 1.779759 0.000000 3.392136 2.420530 5.323645 5.821606 5.385791 4.997393 3.709091 2.834585 4.536101 2.161085 4.070897 3.514442 1.101666 3.635706 3.744661 5.316330 5.250852 2.550079 3.885017 3.040259 4.566942 3.319402 0.000000 2.694292 3.781700 4.384083 6.564047 6.192306 5.738018 4.238272 3.532830 4.464508 2.168552 3.432242 4.216867 1.097099 5.060767 4.335228 5.216767 5.158716 2.499298 3.115734 3.449916 5.168857 4.449166 1.782312 0.000000 2.790489 3.069794 4.134812 5.144245 5.236366 4.522640 3.023051 2.879131 3.478284 2.193294 2.867307 2.575020 1.098522 4.509482 3.933581 4.029036 4.412987 3.117042 2.350309 1.706737 3.465836 2.879986 1.763540 1.771848 0.000000 2.238621 5.597514 0.988335 5.772327 5.357892 5.058298 4.101799 4.212831 2.820505 3.645579 1.989364 5.089471 4.585839 6.556884 4.218441 3.347514 2.606553 4.018296 2.821798 4.884404 5.536094 5.997719 5.596538 4.666015 4.666413 0.000000 4.775431 2.088586 6.725242 5.249004 3.646650 4.191539 4.041665 2.765959 5.195244 3.587823 5.612983 4.738637 4.319015 1.093431 2.514356 6.135425 5.248550 3.352794 6.130126 5.194930 5.659669 4.290130 3.866281 5.132947 4.948255 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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 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13232 0.85939 0.94257 0.88673 1.21299 1.00497 1.22875 0.40566 0.17496 0.40658 1.13231 0.85943 0.93625 0.92192 1.09215 1.18306 1.16600 0.26677 0.35513 0.38059 1.13225 0.85955 0.94142 0.88825 1.19177 1.24011 1.04362 0.41222 0.46577 0.25303 1.13261 0.85890 0.98336 0.91129 1.17538 0.98718 1.18507 0.34646 0.25457 0.33625 1.13259 0.85894 0.97997 0.91403 1.22811 1.16953 0.95611 0.38683 0.35974 0.20935 1.15958 0.83050 0.90625 0.56263 1.01441 0.97343 0.96809 0.21352 0.18332 0.10723 1.17446 0.81377 0.74214 0.50731 0.76684 0.87780 0.89301 -0.00024 -0.00181 -0.04643 1.17440 0.81398 0.73663 0.60988 0.84190 0.80123 0.91914 0.01133 0.05026 0.15255 1.17426 0.81411 0.72575 0.63680 0.85496 0.89722 0.93342 0.06880 0.17133 0.20776 1.17444 0.81400 0.74687 0.55068 0.80392 0.81638 0.93140 0.05216 0.06868 0.13131 1.17451 0.81407 0.76427 0.48943 0.84721 0.72809 0.92016 0.07339 0.03118 0.20653 1.17416 0.81427 0.72040 0.71676 0.94059 0.95818 0.84409 0.22602 0.23132 0.11900 1.17417 0.81431 0.72518 0.67972 0.93989 0.92627 0.87357 0.22386 0.22389 0.12428 1.17433 0.81425 0.75109 0.67722 0.80914 0.94534 0.89594 0.11874 0.18294 0.16392 0.50788 0.21949 0.50614 0.24388 0.50723 0.25523 0.51266 0.26534 0.51904 0.23640 0.51333 0.27658 0.50705 0.23705 0.50399 0.23174 0.50494 0.23459 0.51113 0.25191 0.51824 0.27804 0.47794 0.16519 0.51969 0.26394 0.51511 0.24137 0.51630 0.25277 0.3071 -2.5154 0.0273 2.5342 -96.8922 -85.3533 -80.2743 4.0968 -2.3121 0.8776 -9.3856 2.1533 7.2323 4.0968 -2.3121 0.8776 -37.7530 10.6955 -5.5534 -9.2326 -25.8889 -3.3237 10.9388 13.1449 -12.3812 -8.9938 -1759.9400 -1167.7076 -459.8009 -21.7780 -83.9471 -30.0515 27.6799 -66.8783 19.8143 -500.9587 -324.5294 -254.8927 -14.7032 -13.2739 10.7609 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 0 190.08929999999992 AuxInfo=1/0/N:13,12,14,9,10,11,8,7,6,3,4,5,2,1/E:(11,12)/CRV:11.1,12.1/rA:29OOOO1O1NCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s4s5;s6;s2s7;s7;s1s8;s1s3s9;s7;s10;s2;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.782740 0.000000 2.335111 5.634514 0.000000 5.270212 4.047975 5.537718 0.000000 4.595604 3.143944 5.506792 2.266547 0.000000 4.277015 3.028430 4.944590 1.281870 1.286425 0.000000 2.948044 2.451080 3.838287 2.466145 2.484688 1.597705 0.000000 2.490659 1.465834 4.245798 3.691947 2.730697 2.525602 1.547761 0.000000 2.471285 3.817658 2.471542 3.125306 3.241999 2.492060 1.555898 2.533421 0.000000 1.487901 2.490824 3.700192 5.028139 4.205348 3.941535 2.602438 1.562869 2.966699 0.000000 1.473836 4.259919 1.434775 4.597044 4.539197 3.891611 2.561049 2.935985 1.546188 2.485654 0.000000 3.849159 2.886186 4.549506 2.783446 3.644803 2.519313 1.537154 2.605126 2.582465 3.338175 3.248726 0.000000 2.515503 2.963953 4.379291 5.737196 5.333449 4.837584 3.357674 2.637454 3.869173 1.536926 3.160052 3.399347 0.000000 4.651608 1.470647 6.648717 4.867953 3.388595 3.789124 3.639242 2.457673 4.892071 3.383721 5.373585 4.291031 4.040423 0.000000 2.742946 2.119465 4.415189 3.851827 2.283926 2.575707 2.147202 1.107883 2.778445 2.162584 3.328245 3.502076 3.528818 2.482084 0.000000 3.422797 4.631620 2.746971 2.970933 3.764434 2.807622 2.197427 3.497343 1.104084 3.968963 2.178212 2.732301 4.654988 5.776849 3.794732 0.000000 2.712708 4.177108 2.674819 3.351472 2.942445 2.598726 2.193892 2.818788 1.107785 3.347576 2.157473 3.514280 4.544886 4.975875 2.607627 1.794329 0.000000 2.036323 2.828738 4.367948 5.808070 4.602598 4.621493 3.497998 2.157502 3.849142 1.105199 3.354865 4.351235 2.152428 3.248900 2.344491 4.911783 3.987267 0.000000 2.137728 4.476343 2.021102 4.908769 5.198939 4.361757 2.891400 3.382692 2.214536 2.801561 1.105256 3.024835 2.900486 5.752641 4.042788 2.522141 3.097426 3.785280 0.000000 3.571273 3.427498 4.145981 3.772151 4.568585 3.481454 2.179698 3.011937 2.755500 3.208270 2.889556 1.101662 2.915919 4.892483 3.999142 2.874833 3.821437 4.289013 2.323493 0.000000 4.677275 3.809922 4.936549 2.335440 3.871490 2.607680 2.174445 3.524026 2.912592 4.358353 3.818233 1.101267 4.462931 5.125859 4.269604 2.647867 3.801498 5.377734 3.584962 1.784130 0.000000 4.438844 2.428972 5.499278 3.194305 3.834110 2.889214 2.179817 2.745369 3.525378 3.573308 4.125441 1.101311 3.440851 3.787493 3.696256 3.795523 4.351201 4.455191 3.885859 1.789819 1.798011 0.000000 3.456284 2.577366 5.412580 5.897937 5.429206 5.006930 3.705284 2.832379 4.566072 2.168232 4.119279 3.585464 1.103658 3.536632 3.751054 5.345167 5.221773 2.528371 3.870954 3.289291 4.667841 3.275111 0.000000 2.771396 3.948230 4.564303 6.766784 6.278903 5.843400 4.341248 3.560637 4.608285 2.167083 3.594507 4.431765 1.103053 4.849008 4.302462 5.395037 5.213683 2.419524 3.303602 3.820951 5.462659 4.520979 1.797927 0.000000 2.825201 3.390871 4.152129 5.446869 5.490414 4.751409 3.202556 3.010538 3.627908 2.218189 2.929170 2.850667 1.101969 4.687525 4.014997 4.190711 4.507882 3.097741 2.327854 2.093616 3.814103 3.039213 1.780850 1.784257 0.000000 2.428681 5.793707 0.992456 5.735115 5.380463 5.037851 4.114945 4.342833 2.735684 3.861631 1.989058 5.090679 4.807290 6.627079 4.262577 3.165578 2.525635 4.331401 2.850130 4.841557 5.503121 5.997263 5.805106 4.967647 4.775985 0.000000 4.487634 2.144295 6.662841 5.746234 4.105698 4.574878 4.211917 2.777786 5.253555 3.237856 5.475966 4.975274 3.939641 1.108779 2.665960 6.244093 5.260663 2.750363 5.904886 5.406914 5.903868 4.566148 3.479439 4.536791 4.790648 6.562279 0.000000 4.960859 2.129390 6.759791 4.482517 2.686613 3.410343 3.690315 2.728456 4.852962 3.917903 5.576591 4.567264 4.834193 1.106839 2.371331 5.696255 4.736690 3.806955 6.105117 5.320129 5.247530 4.194829 4.485019 5.669374 5.410801 6.630172 1.811823 0.000000 5.597659 2.061393 7.595522 5.367629 4.129607 4.451592 4.384530 3.364834 5.767488 4.237640 6.264190 4.737048 4.594152 1.101238 3.542903 6.572871 5.946666 4.133211 6.517936 5.355340 5.520691 4.007173 3.866137 5.401950 5.183486 7.642945 1.801737 1.806978 0.000000 0.8245148 0.6180854 0.4455939 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6224 LenP2D= 21294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.85D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -743.288745786748 -743.312726533248 -0.023980746500 -743.326545886578 -0.013819353330 -741.598207935846 1.728337950731 -743.654298713773 -2.056090777927 -743.664983401627 -0.010684687853 -743.674687136185 -0.009703734559 -743.681529494678 -0.006842358492 -743.682455470973 -0.000925976295 -743.682476705761 -0.000021234788 -743.682478112265 -0.000001406504 -743.682558573164 -0.000080460899 -743.682558806543 -0.000000233379 -743.682559039483 -0.000000232940 -743.682559057569 -0.000000018086 -743.682559098563 -0.000000040993 -743.682559102067 -0.000000003505 -743.682559102139 -0.000000000071 -743.682559102148 -0.000000000009 -743.682559102158 -0.000000000010 -743.682559102 20 7.413352981064e+02 -3.858356051532e+03 1.315219716849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20812632e-01 -9.89641792e-01 1.07421569e-02 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014653617 0.000274179 -0.011131742 -0.002146057 -0.004952338 0.005898380 0.020434941 0.023702161 0.001967644 -0.039765266 0.067465540 0.051015864 -0.028032689 -0.028712829 -0.083537722 0.053781464 -0.032293384 0.023768038 0.010423131 -0.005706702 0.001057015 0.003249974 0.000782429 -0.001335290 -0.000616908 0.014783952 0.002059098 -0.002818062 -0.007466713 -0.010173639 -0.000886368 0.001544815 -0.005382975 -0.004079450 -0.000878014 0.015545536 -0.000126963 -0.011597390 0.009700640 -0.006842206 -0.004994421 0.008522943 0.002499014 0.001736410 0.006122136 0.000011561 -0.004120465 0.001098133 0.002320137 -0.005359856 0.000788251 -0.008141028 0.000963474 0.008800380 -0.004299728 0.001725539 0.001016705 -0.001921104 0.004372568 -0.000719636 0.000838430 0.003054610 -0.002770930 0.000955965 0.000278784 -0.001912223 -0.000395396 -0.000282609 -0.000456639 0.004421203 -0.000837750 -0.002631872 0.002830241 -0.001458471 0.000246961 -0.003531014 -0.002951348 -0.000459279 -0.000983825 -0.005289033 -0.008826681 -0.005009410 0.000718471 -0.004076206 -0.006824204 -0.004501608 -0.004192889 0.083537722 0.016960240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.707523730480 -743.707608217844 -0.000084487364 -743.707608170976 0.000000046868 -743.707607262334 0.000000908643 -743.707608645519 -0.000001383185 -743.707609047611 -0.000000402092 -743.707609105863 -0.000000058252 -743.707609105954 -0.000000000091 -743.707609105993 -0.000000000039 -743.707609105962 0.000000000031 -743.707609106 10 7.403999436843e+02 -3.814859001088e+03 1.294160158575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.812356 -18.811750 -18.782880 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0.529915 0.547881 0.571719 0.593907 0.606338 0.629491 0.649930 0.667921 0.718667 0.729263 0.730921 0.751079 0.780472 0.830658 0.833248 0.847389 0.879739 0.887423 0.902133 0.914316 0.930934 0.966151 0.973215 0.991090 0.997408 1.008430 1.026616 1.040573 1.052701 1.062914 1.092639 1.100877 1.126618 1.140888 1.159459 1.177051 1.193296 1.196683 1.238270 1.263587 1.314414 1.346826 1.402298 1.464264 1.625010 1.660076 1.721082 1.771464 1.807437 22.386218 22.509771 22.532437 22.549768 22.606960 22.634131 22.651282 22.661667 31.289734 41.457311 41.495008 41.533897 41.539826 41.560691 29.116372 29.116436 29.117369 29.117954 29.117038 22.047604 15.961441 15.958361 15.957883 15.959411 15.958464 15.955008 15.954953 15.955957 2.521487 2.377859 2.818820 2.480836 2.655869 1.615364 1.643592 1.695591 1.483344 1.737572 1.751520 1.687679 1.787098 2.168837 1.340165 1.613575 1.748228 1.748370 1.543280 2.081775 1.592810 1.327322 1.406319 1.176912 1.260140 1.353773 1.206608 1.207012 1.211947 1.300777 1.339105 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57.417007 57.396810 57.403310 57.408087 57.387721 57.385045 57.394128 57.387581 80.069736 105.848688 105.847273 105.845575 105.840491 105.841678 7.403999436843D+02 PT2557.300S 2017-10-21T06:04:52.000+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 O O O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.254913 -0.293608 -0.427984 -0.171069 -0.195176 0.081038 0.273152 -0.111305 -0.484412 -0.089829 -0.048842 -0.744780 -0.705138 -0.532920 0.272627 0.249989 0.237534 0.221995 0.244559 0.210085 0.255900 0.264273 0.260468 0.236961 0.203721 0.356864 0.216363 0.243522 0.230926 0.00000 -14.20959 -10.01751 -9.98869 -9.97264 -9.97143 -9.94731 -9.92981 -9.90362 -9.89664 -1.11888 -0.98511 -0.96591 -0.95059 -0.92502 -0.78988 -0.72029 -0.67504 -0.65601 -0.64167 -0.61637 -0.58579 -0.55521 -0.50991 -0.49445 -0.47742 -0.46485 -0.45664 -0.45356 -0.44560 -0.43237 -0.41718 -0.40408 -0.39252 -0.39160 -0.37427 -0.37173 -0.36566 -0.35152 -0.33527 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41.49501 41.53390 41.53983 41.56069 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 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 -18.81236 -18.81175 -18.78288 -18.78147 -18.78079 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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 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13243 0.85931 0.94861 0.90329 1.19360 0.99569 1.21473 0.39572 0.19676 0.40687 1.13237 0.85939 0.93967 0.93237 1.14134 1.15078 1.12020 0.33301 0.32686 0.36221 1.13235 0.85943 0.94931 0.89992 1.17207 1.24034 1.03302 0.41687 0.46426 0.24420 1.13276 0.85880 0.99189 0.93302 1.17276 0.95198 1.16284 0.37515 0.26447 0.35436 1.13275 0.85883 0.98980 0.93323 1.19688 1.17577 0.91879 0.39552 0.38002 0.23005 1.15980 0.83042 0.90686 0.63321 0.98191 0.94732 0.93916 0.21255 0.17795 0.11476 1.17454 0.81373 0.74095 0.54139 0.74540 0.86760 0.89108 -0.01009 -0.00183 -0.03750 1.17442 0.81397 0.73494 0.61702 0.81822 0.81022 0.92877 0.01747 0.03860 0.12878 1.17428 0.81411 0.72670 0.64218 0.84577 0.89873 0.93190 0.06238 0.17800 0.20400 1.17449 0.81398 0.74413 0.56965 0.78537 0.82462 0.92115 0.03937 0.08089 0.12989 1.17455 0.81406 0.75978 0.50830 0.83047 0.72954 0.91530 0.07215 0.03560 0.22128 1.17417 0.81428 0.72138 0.72375 0.93964 0.96278 0.83368 0.21029 0.24174 0.11660 1.17421 0.81435 0.72498 0.68271 0.93407 0.91628 0.87404 0.21297 0.21992 0.13396 1.17437 0.81429 0.74834 0.68471 0.89337 0.88621 0.84812 0.16610 0.16040 0.15251 0.51094 0.23407 0.50815 0.23841 0.50901 0.25831 0.51853 0.26410 0.51919 0.25398 0.51133 0.28269 0.50489 0.23465 0.50504 0.22560 0.50452 0.24587 0.50885 0.25514 0.51448 0.27546 0.48167 0.16713 0.51399 0.27897 0.51042 0.24774 0.51349 0.24835 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 O O O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.247003 -0.298198 -0.411758 -0.198018 -0.211631 0.096072 0.274724 -0.082413 -0.478056 -0.083540 -0.061021 -0.738307 -0.687487 -0.528408 0.254988 0.253443 0.232684 0.217373 0.226835 0.205981 0.260460 0.269362 0.249605 0.236006 0.210061 0.351201 0.207039 0.241842 0.238164 0.00000 2.88809176e-01 -1.04050683e+00 -5.42032132e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7341 -2.6447 -0.1378 2.7481 -100.4714 -82.1582 -80.1650 6.1767 -1.0479 0.8132 -12.8732 5.4400 7.4332 6.1767 -1.0479 0.8132 -37.0165 -3.6632 -10.7084 -3.2243 -25.9330 -5.0466 10.8673 13.0584 -17.9758 -13.7195 -1813.5930 -1236.0923 -483.3875 -4.1432 -64.7018 2.9493 9.0319 -55.9640 -2.2602 -507.2437 -330.5934 -276.1642 -21.5569 -12.2738 18.2813 0 -743.7076091 3.926E-9 2.951E-5 -9.5709041,4.044537,5.5263671,4.5922534,-0.7790722,0.6045989 C01 [X(C8H15N1O5)] 0.2888092 -1.0405068 -0.0542032 @ 0.000039179 0.000009056 -0.000033177 0.000020585 0.000044989 0.000021520 0.000009960 0.000018760 0.000005146 0.000023478 -0.000012248 0.000009785 0.000017102 0.000027328 0.000089614 0.000024603 -0.000046324 -0.000129713 -0.000146084 0.000018764 -0.000016868 -0.000003709 0.000005251 -0.000016152 0.000063096 0.000034854 -0.000009380 -0.000025610 -0.000062482 0.000033380 -0.000005579 0.000020157 0.000020902 -0.000006768 -0.000006478 0.000019752 0.000005444 0.000020297 0.000012668 -0.000001295 -0.000012203 -0.000032251 0.000015688 -0.000003652 0.000000808 -0.000010817 -0.000010972 0.000007801 -0.000004135 -0.000006384 0.000004474 -0.000001257 -0.000004168 0.000010312 -0.000015416 -0.000003362 0.000010703 -0.000012260 -0.000004069 0.000012337 -0.000004309 0.000005596 -0.000013649 -0.000009536 -0.000019309 -0.000009102 -0.000003927 -0.000001029 -0.000006907 0.000007871 -0.000003512 -0.000002901 -0.000008292 0.000006460 0.000016432 0.000009793 -0.000004677 0.000014753 0.000014249 -0.000011336 -0.000009459 0.000003524 0.000009966 -0.000000561 0.000004422 -0.000009271 -0.000010268 190.08929999999992 AuxInfo=1/0/N:13,12,14,9,10,11,8,7,6,3,4,5,2,1/E:(11,12)/CRV:11.1,12.1/rA:29OOOO1O1NCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s4s5;s6;s2s7;s7;s1s8;s1s3s9;s7;s10;s2;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000194312 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.08929999999992 0 1 AuxInfo=1/0/N:13,12,14,9,10,11,8,7,6,3,4,5,2,1/E:(11,12)/CRV:11.1,12.1/rA:29OOOO1O1NCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s4s5;s6;s2s7;s7;s1s8;s1s3s9;s7;s10;s2;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28006.inp" -scrdir="/scratch/" chk=000194312-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194312 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000637 0.000133 0.089689 0.026835 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.312034e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1036.5913242803 170 396 170 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 29 29 29 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 0 190.08929999999992 AuxInfo=1/0/N:13,12,14,9,10,11,8,7,6,3,4,5,2,1/E:(11,12)/CRV:11.1,12.1/rA:29OOOO1O1NCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s4s5;s6;s2s7;s7;s1s8;s1s3s9;s7;s10;s2;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.782741 0.000000 2.335110 5.634514 0.000000 5.270212 4.047976 5.537717 0.000000 4.595604 3.143943 5.506792 2.266547 0.000000 4.277015 3.028430 4.944590 1.281870 1.286425 0.000000 2.948044 2.451080 3.838287 2.466146 2.484688 1.597705 0.000000 2.490660 1.465834 4.245797 3.691947 2.730696 2.525601 1.547761 0.000000 2.471285 3.817659 2.471541 3.125306 3.241998 2.492061 1.555898 2.533421 0.000000 1.487901 2.490824 3.700192 5.028138 4.205347 3.941534 2.602437 1.562869 2.966699 0.000000 1.473836 4.259919 1.434775 4.597044 4.539197 3.891611 2.561048 2.935985 1.546187 2.485654 0.000000 3.849159 2.886187 4.549506 2.783447 3.644803 2.519312 1.537154 2.605127 2.582466 3.338174 3.248726 0.000000 2.515504 2.963953 4.379291 5.737196 5.333449 4.837583 3.357674 2.637454 3.869173 1.536926 3.160052 3.399347 0.000000 4.651607 1.470646 6.648716 4.867953 3.388595 3.789123 3.639242 2.457673 4.892070 3.383720 5.373584 4.291030 4.040422 0.000000 2.742946 2.119465 4.415188 3.851827 2.283926 2.575707 2.147202 1.107883 2.778445 2.162584 3.328245 3.502077 3.528818 2.482083 0.000000 3.422797 4.631620 2.746971 2.970934 3.764433 2.807622 2.197427 3.497342 1.104084 3.968962 2.178212 2.732301 4.654988 5.776848 3.794732 0.000000 2.712708 4.177109 2.674818 3.351472 2.942445 2.598727 2.193892 2.818788 1.107785 3.347576 2.157473 3.514281 4.544887 4.975875 2.607627 1.794329 0.000000 2.036324 2.828739 4.367949 5.808071 4.602598 4.621492 3.497998 2.157502 3.849143 1.105200 3.354865 4.351236 2.152428 3.248899 2.344491 4.911783 3.987267 0.000000 2.137727 4.476343 2.021102 4.908769 5.198939 4.361757 2.891400 3.382692 2.214536 2.801561 1.105255 3.024835 2.900486 5.752641 4.042788 2.522141 3.097426 3.785280 0.000000 3.571273 3.427498 4.145981 3.772151 4.568584 3.481454 2.179697 3.011937 2.755500 3.208269 2.889555 1.101662 2.915919 4.892483 3.999142 2.874833 3.821437 4.289014 2.323493 0.000000 4.677275 3.809923 4.936549 2.335441 3.871490 2.607679 2.174445 3.524026 2.912592 4.358352 3.818232 1.101267 4.462931 5.125859 4.269604 2.647867 3.801498 5.377735 3.584962 1.784129 0.000000 4.438844 2.428973 5.499279 3.194306 3.834110 2.889214 2.179817 2.745369 3.525379 3.573307 4.125441 1.101311 3.440851 3.787493 3.696257 3.795523 4.351202 4.455191 3.885859 1.789819 1.798011 0.000000 3.456284 2.577367 5.412579 5.897937 5.429205 5.006929 3.705283 2.832379 4.566072 2.168231 4.119279 3.585464 1.103657 3.536631 3.751054 5.345166 5.221773 2.528371 3.870953 3.289290 4.667840 3.275111 0.000000 2.771396 3.948230 4.564302 6.766784 6.278902 5.843399 4.341247 3.560637 4.608285 2.167083 3.594507 4.431765 1.103053 4.849007 4.302462 5.395037 5.213683 2.419524 3.303602 3.820951 5.462659 4.520979 1.797926 0.000000 2.825201 3.390872 4.152129 5.446868 5.490413 4.751408 3.202555 3.010538 3.627908 2.218189 2.929169 2.850666 1.101970 4.687524 4.014997 4.190710 4.507882 3.097741 2.327854 2.093615 3.814102 3.039213 1.780850 1.784257 0.000000 2.428681 5.793707 0.992456 5.735115 5.380463 5.037851 4.114945 4.342833 2.735684 3.861631 1.989058 5.090679 4.807290 6.627078 4.262576 3.165578 2.525635 4.331401 2.850130 4.841557 5.503121 5.997264 5.805105 4.967647 4.775985 0.000000 4.487634 2.144295 6.662841 5.746234 4.105698 4.574878 4.211917 2.777786 5.253555 3.237856 5.475966 4.975274 3.939642 1.108779 2.665960 6.244093 5.260663 2.750363 5.904886 5.406915 5.903868 4.566148 3.479440 4.536791 4.790649 6.562279 0.000000 4.960859 2.129390 6.759792 4.482517 2.686614 3.410343 3.690315 2.728457 4.852962 3.917903 5.576592 4.567265 4.834193 1.106839 2.371331 5.696255 4.736691 3.806955 6.105118 5.320129 5.247531 4.194830 4.485019 5.669374 5.410801 6.630172 1.811823 0.000000 5.597659 2.061392 7.595522 5.367628 4.129606 4.451591 4.384529 3.364833 5.767487 4.237639 6.264189 4.737048 4.594151 1.101238 3.542902 6.572871 5.946666 4.133210 6.517935 5.355339 5.520691 4.007173 3.866137 5.401949 5.183486 7.642944 1.801737 1.806977 0.000000 C8H15NO5 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 0 190.08929999999992 AuxInfo=1/0/N:13,12,14,9,10,11,8,7,6,3,4,5,2,1/E:(11,12)/CRV:11.1,12.1/rA:29OOOO1O1NCCCCCCCCHHHHHHHHHHHHHHH/rB:;;;;s4s5;s6;s2s7;s7;s1s8;s1s3s9;s7;s10;s2;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8245148 0.6180855 0.4455940 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= 6555 NPrTT= 33235 LenC2= 6224 LenP2D= 21294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.85D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -743.300804654594 -743.337870862895 -0.037066208301 -743.384066681034 -0.046195818139 -741.164323547175 2.219743133860 -743.667725063015 -2.503401515840 -743.664469163530 0.003255899485 -743.691845257286 -0.027376093756 -743.706128653293 -0.014283396007 -743.707558183842 -0.001429530549 -743.707596757006 -0.000038573164 -743.707599992517 -0.000003235511 -743.707568791054 0.000031201463 -743.707569037375 -0.000000246322 -743.707568956905 0.000000080471 -743.707568985304 -0.000000028399 -743.707569158722 -0.000000173418 -743.707569161887 -0.000000003165 -743.707569161967 -0.000000000080 -743.707569161999 -0.000000000032 -743.707569162011 -0.000000000012 -743.707569162 20 7.404001918279e+02 -3.814859729644e+03 1.294160644374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148950. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.03D-15 1.11D-09 XBig12= 1.41D+02 4.65D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.03D-15 1.11D-09 XBig12= 1.64D+02 3.07D+00. 87 vectors produced by pass 2 Test12= 7.03D-15 1.11D-09 XBig12= 1.81D-01 6.60D-02. 87 vectors produced by pass 3 Test12= 7.03D-15 1.11D-09 XBig12= 1.10D-04 9.00D-04. 51 vectors produced by pass 4 Test12= 7.03D-15 1.11D-09 XBig12= 1.05D-08 1.24D-05. 5 vectors produced by pass 5 Test12= 7.03D-15 1.11D-09 XBig12= 1.22D-12 1.18D-07. 1 vectors produced by pass 6 Test12= 7.03D-15 1.11D-09 XBig12= 5.30D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 405 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.099 2.918 114.306 -1.877 -4.944 99.510 187.851 5.684 196.627 -7.470 -39.535 210.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1579.300S 2017-10-21T06:11:35.000+02:00 -18.81234 -18.81173 -18.78288 -18.78145 -18.78078 -14.20958 -10.01751 -9.98867 -9.97261 -9.97143 -9.94730 -9.92981 -9.90361 -9.89665 -1.11887 -0.98511 -0.96590 -0.95058 -0.92502 -0.78987 -0.72029 -0.67504 -0.65601 -0.64166 -0.61636 -0.58578 -0.55521 -0.50990 -0.49443 -0.47742 -0.46484 -0.45663 -0.45355 -0.44560 -0.43237 -0.41718 -0.40408 -0.39252 -0.39160 -0.37427 -0.37173 -0.36566 -0.35152 -0.33527 -0.33055 -0.32052 -0.30435 -0.29466 -0.28143 -0.27854 -0.26358 -0.25023 -0.24716 -0.23530 -0.21431 -0.13216 0.00833 0.01740 0.04091 0.05685 0.06794 0.09030 0.09104 0.09462 0.10385 0.11171 0.11459 0.12054 0.12937 0.13105 0.14191 0.15306 0.15710 0.16390 0.16590 0.17076 0.17980 0.18612 0.19619 0.19975 0.21004 0.21155 0.22254 0.24125 0.24717 0.25048 0.26206 0.27295 0.28583 0.29107 0.30789 0.31758 0.32248 0.34348 0.34717 0.36092 0.37154 0.37791 0.40054 0.41486 0.42803 0.44980 0.45863 0.47360 0.49087 0.50888 0.52627 0.52992 0.54790 0.57178 0.59391 0.60637 0.62950 0.64992 0.66793 0.71866 0.72927 0.73092 0.75106 0.78047 0.83066 0.83326 0.84740 0.87973 0.88742 0.90212 0.91434 0.93093 0.96618 0.97324 0.99107 0.99740 1.00844 1.02662 1.04058 1.05268 1.06293 1.09263 1.10086 1.12662 1.14089 1.15945 1.17704 1.19331 1.19669 1.23825 1.26358 1.31441 1.34685 1.40230 1.46431 1.62503 1.66008 1.72108 1.77147 1.80748 22.38622 22.50977 22.53244 22.54977 22.60696 22.63414 22.65129 22.66167 31.28974 41.45732 41.49501 41.53391 41.53984 41.56070 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 O O O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.246910 -0.298442 -0.411786 -0.198010 -0.211666 0.096065 0.274522 -0.080944 -0.478386 -0.084630 -0.060937 -0.738295 -0.687309 -0.528415 0.254794 0.253478 0.232765 0.217519 0.226874 0.206006 0.260485 0.269311 0.249588 0.236040 0.210071 0.351201 0.207032 0.241840 0.238140 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 O O O O O N C C C C C C C C -0.246910 -0.298442 -0.060585 -0.198010 -0.211666 0.096065 0.274522 0.173850 0.007856 0.132889 0.165937 -0.002492 0.008390 0.158597 0.00000 -1.40729669e-01 1.06956083e+00 -7.54012198e-02 1.18098971e+02 2.91844819e+00 1.14306080e+02 -1.87721828e+00 -4.94410002e+00 9.95099886e+01 -8.3528 -3.7358 0.0007 0.0010 0.0010 9.3785 16.9474 54.9495 77.9184 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 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