Gaussian 09 GINC-KIMIK2064 CBGUSER 000227132 EM64L-G09RevD.01 8-Jan-2018 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 178.12319999999994 0 1 AuxInfo=1/0/N:8,14,11,12,7,10,9,5,13,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OO1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s6;s7;s10s11;s2s9;s13;s3;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7303.inp" -scrdir="/scratch/" chk=000227132.chk nprocshared=4 mem=3800MB #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 000227132 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 6 27 13 4 5 15 6 7 8 9 10 11 16 17 18 19 13 20 12 21 12 22 23 14 24 25 26 1.363 0.9726 1.2276 1.3966 1.3671 1.0141 1.4029 1.4025 1.5076 1.3459 1.395 1.395 1.0868 1.0927 1.096 1.0962 1.4935 1.0857 1.3948 1.0867 1.3947 1.0861 1.0861 1.5058 1.0938 1.0931 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 6 3 3 8 1 1 4 4 4 11 5 5 5 17 17 18 5 5 13 6 6 12 7 7 12 10 10 11 2 2 9 13 13 13 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 27 5 15 15 6 7 7 8 9 9 4 10 10 11 16 16 17 18 19 18 19 19 13 20 20 12 21 21 12 22 22 11 23 23 9 14 14 24 25 26 25 26 26 109.0707 126.9787 116.2776 116.6708 121.1467 119.9413 118.912 114.6801 126.2394 119.0804 120.3655 119.1025 120.532 120.5447 121.8049 117.6148 114.9338 109.8005 109.8915 107.1104 106.8904 107.95 124.2885 121.7454 113.9256 120.0039 120.7964 119.1997 120.0029 120.0245 119.9707 120.0045 120.005 119.9904 122.7503 121.3451 115.8976 111.2217 109.2278 109.1826 108.5309 108.5109 110.158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 5 5 15 15 4 4 15 15 3 3 7 7 3 3 6 6 3 3 3 9 9 9 3 3 8 8 1 1 4 4 4 4 16 16 5 5 20 20 6 6 21 21 7 7 22 22 2 2 2 9 9 9 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 6 6 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 4 10 6 7 6 7 8 9 8 9 1 10 1 10 11 16 11 16 17 18 19 17 18 19 13 20 13 20 12 21 12 21 12 22 12 22 2 14 2 14 11 23 11 23 10 23 10 23 24 25 26 24 25 26 -179.9978 0.0108 150.1017 -29.9172 -33.1244 146.8567 149.9629 -30.0901 -26.8 153.147 -0.0099 179.9814 -179.9911 0.0001 -179.9874 -2.2101 -0.0059 177.7714 179.0826 -60.1055 58.4888 -0.8684 119.9435 -121.4622 -179.953 -2.4096 -0.0082 177.5353 -179.9978 0.026 0.0108 -179.9654 0.0007 179.5039 -177.8676 1.6356 90.9327 -90.024 -86.7819 92.2613 -0.016 -179.8826 179.9606 0.094 0.0103 179.8769 -179.4931 0.3735 -179.7207 -59.9512 60.5638 1.2215 120.991 -118.494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5629 LenP2D= 19095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.15D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00253 0.00898 0.01464 0.01547 0.01948 0.02014 0.02052 0.02067 0.02118 0.02149 0.02156 0.02158 0.02158 0.02167 0.02178 0.02257 0.02635 0.03375 0.04151 0.06319 0.06992 0.07095 0.07264 0.14483 0.15560 0.15865 0.15996 0.16000 0.16008 0.16017 0.16062 0.16084 0.16229 0.16296 0.16481 0.16958 0.21124 0.21944 0.22657 0.23366 0.23628 0.24494 0.24728 0.25061 0.26326 0.31584 0.32011 0.32347 0.33999 0.34113 0.34146 0.34366 0.34563 0.34830 0.34996 0.35224 0.35263 0.35314 0.35519 0.38781 0.42020 0.43102 0.45000 0.45355 0.45620 0.46256 0.47208 0.48530 0.49352 0.52052 0.52840 0.55555 0.61035 0.89069 RFO step: Lambda=-1.45680767D-07. 1 2 3 0.00199985 0.00000451 0.00000000 0.00000422 0.00000015 0.00000015 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 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 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 2.67408 1.86537 2.41685 2.67293 2.64508 1.93719 2.70064 2.68030 2.87628 2.62224 2.65596 2.67072 2.06287 2.07512 2.09035 2.09004 2.77560 2.06957 2.67426 2.07424 2.66804 2.06874 2.06818 2.89908 2.08451 2.09226 2.08208 1.94513 2.29472 1.96084 2.02432 2.01913 2.20406 2.05777 1.94779 2.14025 2.19498 2.00262 2.15538 2.12505 2.10216 2.09524 2.08545 1.95389 1.93888 1.93090 1.88739 1.88034 1.86923 2.28203 2.05835 1.94148 2.08623 2.09586 2.10109 2.10861 2.07863 2.09595 2.08612 2.09196 2.10508 2.06986 2.06524 2.14786 1.97269 1.93019 1.88160 1.88785 1.91024 1.87913 3.12088 -0.00342 2.84348 -0.37170 -0.20543 2.86257 2.90766 -0.25197 -0.32930 2.79425 -0.02269 3.10194 -3.09717 0.02746 -3.09346 0.02025 -0.02691 3.08681 2.55365 -1.61752 0.45614 -0.56922 1.54279 -2.66673 3.06826 -0.13411 -0.09400 2.98681 3.11633 -0.02778 -0.00679 3.13228 0.00623 -3.13808 -3.10764 0.03124 3.00492 -0.16055 -0.07906 3.03865 -0.01472 3.13307 3.12940 -0.00600 0.01509 -3.13274 -3.12376 0.01159 2.42883 -1.73487 0.31526 -0.68894 1.43054 -2.80252 0.00001 0.00000 0.00022 0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 -0.00005 0.00000 0.00001 -0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00005 0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00007 0.00000 -0.00001 -0.00006 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00006 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00015 0.00014 -0.00004 -0.00005 -0.00014 0.00015 -0.00004 0.00011 -0.00013 0.00001 -0.00006 -0.00001 0.00007 0.00001 0.00000 0.00000 0.00000 -0.00009 0.00009 0.00012 -0.00002 -0.00010 0.00006 0.00002 -0.00008 -0.00021 0.00011 0.00008 -0.00001 0.00003 -0.00002 -0.00001 0.00007 -0.00006 0.00001 0.00002 -0.00003 -0.00008 -0.00015 0.00022 0.00038 -0.00037 -0.00005 0.00007 0.00033 -0.00040 0.00020 0.00021 -0.00045 -0.00048 0.00005 0.00002 0.00000 0.00008 -0.00050 -0.00043 0.00002 0.00001 0.00005 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00195 0.00210 0.00192 0.00188 0.00202 0.00185 0.00032 0.00004 0.00040 0.00012 -0.00004 -0.00008 -0.00003 -0.00007 0.00001 -0.00002 0.00001 -0.00001 -0.00069 -0.00082 -0.00042 -0.00056 0.00000 -0.00003 0.00004 0.00001 0.00001 0.00004 0.00004 0.00006 0.00032 0.00041 -0.00031 0.00045 0.00054 -0.00018 0.00003 0.00000 0.00017 0.00001 0.00010 0.00004 -0.00003 0.00004 -0.00017 -0.00007 0.00001 -0.00004 -0.00001 -0.00014 0.00002 0.00006 -0.00009 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00011 -0.00007 0.00004 0.00007 -0.00005 -0.00002 0.00002 0.00006 -0.00006 0.00000 -0.00014 0.00000 0.00013 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00027 -0.00028 -0.00007 0.00018 -0.00017 0.00007 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00005 -0.00005 0.00000 0.00003 0.00019 -0.00026 -0.00002 -0.00019 0.00026 0.00034 0.00030 -0.00034 -0.00036 0.00028 0.00025 0.00013 -0.00025 -0.00050 -0.00088 -0.00013 -0.00010 -0.00011 -0.00007 0.00005 0.00008 0.00003 0.00006 0.00368 0.00390 0.00377 0.00408 0.00430 0.00417 -0.00033 -0.00019 -0.00077 -0.00063 0.00011 0.00012 0.00007 0.00009 0.00001 0.00000 -0.00002 -0.00003 -0.00059 -0.00095 -0.00072 -0.00108 -0.00003 0.00003 -0.00004 0.00002 -0.00001 -0.00007 0.00000 -0.00006 0.00114 0.00127 0.00153 0.00149 0.00162 0.00189 0.00001 -0.00001 0.00019 -0.00006 0.00010 0.00003 -0.00008 0.00005 -0.00016 -0.00006 0.00004 -0.00007 0.00001 -0.00019 0.00003 0.00008 -0.00008 -0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00008 0.00000 0.00002 -0.00019 0.00013 -0.00002 0.00017 -0.00019 0.00001 -0.00020 -0.00001 0.00020 0.00002 -0.00001 -0.00001 0.00001 -0.00011 0.00010 0.00039 -0.00029 -0.00018 0.00024 -0.00015 -0.00001 -0.00018 0.00010 0.00008 0.00000 0.00002 -0.00002 -0.00002 0.00009 -0.00008 0.00001 0.00004 -0.00005 -0.00003 -0.00020 0.00022 0.00042 -0.00018 -0.00031 0.00005 0.00015 -0.00014 0.00054 0.00051 -0.00079 -0.00084 0.00032 0.00027 0.00014 -0.00017 -0.00100 -0.00131 -0.00011 -0.00009 -0.00006 -0.00003 0.00004 0.00007 0.00000 0.00003 0.00564 0.00600 0.00569 0.00596 0.00632 0.00601 -0.00001 -0.00015 -0.00037 -0.00050 0.00008 0.00005 0.00005 0.00002 0.00002 -0.00002 -0.00001 -0.00005 -0.00128 -0.00177 -0.00115 -0.00164 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00004 0.00001 0.00146 0.00168 0.00123 0.00194 0.00216 0.00171 2.67408 1.86536 2.41704 2.67287 2.64518 1.93722 2.70055 2.68036 2.87612 2.62218 2.65600 2.67065 2.06288 2.07493 2.09039 2.09012 2.77552 2.06957 2.67423 2.07422 2.66807 2.06874 2.06818 2.89905 2.08448 2.09234 2.08207 1.94515 2.29453 1.96096 2.02430 2.01930 2.20387 2.05778 1.94760 2.14024 2.19518 2.00264 2.15537 2.12504 2.10217 2.09513 2.08555 1.95428 1.93858 1.93073 1.88762 1.88019 1.86923 2.28185 2.05845 1.94155 2.08623 2.09587 2.10108 2.10859 2.07872 2.09587 2.08613 2.09200 2.10503 2.06983 2.06504 2.14807 1.97310 1.93001 1.88128 1.88790 1.91039 1.87899 3.12142 -0.00290 2.84269 -0.37254 -0.20511 2.86284 2.90780 -0.25214 -0.33031 2.79294 -0.02280 3.10185 -3.09723 0.02743 -3.09342 0.02033 -0.02691 3.08684 2.55928 -1.61152 0.46184 -0.56326 1.54912 -2.66071 3.06825 -0.13426 -0.09437 2.98631 3.11641 -0.02773 -0.00674 3.13230 0.00625 -3.13809 -3.10764 0.03119 3.00365 -0.16231 -0.08021 3.03701 -0.01475 3.13306 3.12940 -0.00598 0.01509 -3.13277 -3.12372 0.01160 2.43029 -1.73319 0.31648 -0.68700 1.43271 -2.80080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000026 0.009765 0.002000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.199960e-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 1 1 2 3 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 6 27 13 4 5 15 6 7 8 9 10 11 16 17 18 19 13 20 12 21 12 22 23 14 24 25 26 1.4151 0.9871 1.2789 1.4145 1.3997 1.0251 1.4291 1.4184 1.5221 1.3876 1.4055 1.4133 1.0916 1.0981 1.1062 1.106 1.4688 1.0952 1.4152 1.0976 1.4119 1.0947 1.0944 1.5341 1.1031 1.1072 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 4 4 5 3 3 6 3 3 8 1 1 4 4 4 11 5 5 5 17 17 18 5 5 13 6 6 12 7 7 12 10 10 11 2 2 9 13 13 13 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 27 5 15 15 6 7 7 8 9 9 4 10 10 11 16 16 17 18 19 18 19 19 13 20 20 12 21 21 12 22 22 11 23 23 9 14 14 24 25 26 25 26 26 111.4477 131.4776 112.3477 115.985 115.6875 126.2835 117.9015 111.6004 122.6273 125.7633 114.7419 123.4939 121.7566 120.4451 120.0483 119.4875 111.9499 111.0895 110.6327 108.1392 107.7358 107.0992 130.7506 117.9348 111.2386 119.5324 120.0837 120.3837 120.8142 119.0968 120.0888 119.5259 119.8607 120.6124 118.594 118.3293 123.0631 113.0266 110.592 107.8076 108.1657 109.4488 107.6663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 5 5 15 15 4 4 15 15 3 3 7 7 3 3 6 6 3 3 3 9 9 9 3 3 8 8 1 1 4 4 4 4 16 16 5 5 20 20 6 6 21 21 7 7 22 22 2 2 2 9 9 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 6 6 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 4 10 6 7 6 7 8 9 8 9 1 10 1 10 11 16 11 16 17 18 19 17 18 19 13 20 13 20 12 21 12 21 12 22 12 22 2 14 2 14 11 23 11 23 10 23 10 23 24 25 26 24 25 178.8134 -0.1957 162.9192 -21.2969 -11.7705 164.0134 166.5966 -14.4369 -18.8677 160.0988 -1.3001 177.7281 -177.455 1.5731 -177.2422 1.1605 -1.5416 176.8611 146.3133 -92.6773 26.1352 -32.6141 88.3954 -152.7921 175.7984 -7.684 -5.3858 171.1318 178.5525 -1.5917 -0.3891 179.4667 0.3572 -179.7985 -178.0544 1.7899 172.1695 -9.1987 -4.5299 174.1019 -0.8434 179.5115 179.3012 -0.3439 0.8646 -179.4931 -178.9782 0.6642 139.1619 -99.4007 18.0628 -39.4733 81.9641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:8,14,11,12,7,10,9,5,13,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OO1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s6;s7;s10s11;s2s9;s13;s3;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.883528 0.000000 2.814320 4.558825 0.000000 2.399787 5.399932 1.396596 0.000000 4.092979 3.292771 1.367144 2.473172 0.000000 1.362971 6.515621 2.438313 1.402890 3.684899 0.000000 3.667485 5.501954 2.423381 1.402510 2.981490 2.416121 0.000000 5.041354 3.495180 2.421381 3.716771 1.507577 4.856262 4.249196 0.000000 4.861113 2.391976 2.419921 3.056879 1.345893 4.273160 3.141215 2.461014 0.000000 2.377635 7.525294 3.711594 2.429496 4.865732 1.394977 2.789755 6.113439 5.251332 0.000000 4.152677 6.666999 3.701815 2.429304 4.357363 2.789820 1.394960 5.643333 4.380007 2.415846 0.000000 3.653243 7.591152 4.201695 2.805152 5.135985 2.416060 2.415971 6.442427 5.295044 1.394794 1.394722 0.000000 6.313629 1.227637 3.799073 4.530858 2.511367 5.766692 4.457866 2.921228 1.493540 6.719018 5.635963 6.663198 0.000000 7.291888 2.386952 4.632814 5.214700 3.396659 6.562424 4.793364 3.588467 2.542130 7.385710 5.870399 7.088405 1.505750 0.000000 2.572479 5.153784 1.014106 2.057410 2.035222 2.655316 3.261045 2.548164 3.257098 4.019477 4.442937 4.743409 4.523439 5.400272 0.000000 4.572392 4.972749 2.687984 2.180572 2.761078 3.416033 1.086823 3.882249 2.735852 3.875478 2.128984 3.383927 3.822761 3.892561 3.598236 0.000000 6.043304 2.885475 3.381347 4.609523 2.203580 5.811428 4.961147 1.092715 2.628980 7.028672 6.343775 7.255074 2.475123 3.012350 3.610730 4.421552 0.000000 5.272658 4.400463 2.707508 3.850377 2.143209 5.005733 4.257727 1.095975 3.173908 6.195381 5.608449 6.448302 3.664374 3.967031 2.741218 3.831352 1.760648 0.000000 4.883185 3.981744 2.697498 4.091170 2.144510 5.000110 4.904452 1.096174 3.183755 6.350476 6.275447 6.893266 3.681137 4.548592 2.443847 4.726493 1.758309 1.772924 0.000000 4.691155 2.947099 2.731570 2.892804 2.127884 3.960852 2.802610 3.469997 1.085720 4.736036 3.820573 4.677934 2.173638 3.105108 3.665957 2.581647 3.713798 4.121415 4.112658 0.000000 2.626926 8.438495 4.597863 3.418312 5.807596 2.163162 3.876412 7.015967 6.224959 1.086733 3.395193 2.146017 7.698963 8.432423 4.755629 4.961893 7.961735 7.112454 7.142941 5.688682 0.000000 5.238768 7.035024 4.575588 3.412306 5.031354 3.875927 2.154489 6.267116 4.876943 3.399892 1.086130 2.153703 5.952688 5.945934 5.374364 2.442454 6.854428 6.175798 7.013695 4.291882 4.289607 0.000000 4.528960 8.537297 5.287837 3.891299 6.200964 3.400374 3.400196 7.513451 6.285512 2.154147 2.153928 1.086149 7.607532 7.962572 5.813579 4.274240 8.307615 7.494079 7.978763 5.599155 2.468132 2.480231 0.000000 6.932161 3.275676 4.291751 4.689932 3.244594 6.070203 4.074155 3.579872 2.574588 6.795415 5.092269 6.381127 2.157787 1.093805 5.109220 3.071261 3.265517 3.712486 4.641735 3.042757 7.869978 5.090202 7.224715 0.000000 7.889459 2.711565 5.127316 5.889206 3.835331 7.256627 5.574216 3.578586 3.261775 8.172676 6.723693 7.941405 2.132207 1.093119 5.757593 4.654250 2.770508 3.857376 4.490328 4.017454 9.218747 6.822269 8.847888 1.775195 0.000000 8.024110 2.714571 5.493964 5.928024 4.305092 7.229703 5.372331 4.637731 3.245165 7.934767 6.289356 7.523483 2.131633 1.093121 6.322901 4.478778 4.042261 5.054690 5.561433 3.528111 8.971318 6.233956 8.315452 1.774974 1.792590 0.000000 0.972609 7.764516 3.773860 3.201138 5.051016 1.915704 4.331796 6.012066 5.756616 2.378187 4.555080 3.767606 7.215515 8.197313 3.526393 5.316871 7.013965 6.223719 5.823731 5.490901 2.197382 5.621953 4.466676 7.818307 8.828921 8.890315 0.000000 1.3200776 0.3610872 0.3136819 -9.94722 -9.94364 -9.90698 -9.90107 -9.90101 -9.89787 -9.89438 -9.88826 -9.87780 -1.00094 -0.96208 -0.88150 -0.78225 -0.72743 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1.12154 1.13149 1.14444 1.17463 1.20282 1.22277 1.27114 1.28572 1.34292 1.46376 1.52488 1.68655 1.72823 22.27749 22.39866 22.53116 22.54088 22.58491 22.62070 22.62905 22.66679 22.67841 22.72834 22.79344 31.54968 41.51874 41.54682 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 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 -18.80120 -18.74761 -14.01971 -9.98327 -9.96700 -9.94722 -9.94364 -9.90698 -9.90107 -9.90101 -9.89787 -9.89438 -9.88826 -9.87780 -1.00094 -0.96208 -0.88150 -0.78225 -0.72743 -0.68677 -0.68063 -0.66192 -0.63440 -0.58757 -0.56782 -0.53706 -0.51111 -0.48355 -0.46518 -0.44898 -0.42240 -0.42139 -0.40365 -0.39645 -0.39488 -0.38494 -0.37530 -0.36997 -0.36008 -0.34845 -0.33910 -0.32609 -0.32085 -0.30760 -0.30582 -0.30240 -0.28624 -0.23333 -0.20664 -0.19247 -0.16128 -0.05566 -0.04125 -0.02186 0.01031 0.02883 0.06823 0.08488 0.09826 0.11252 0.11777 0.12725 0.13313 0.13872 0.14465 0.15211 0.15678 0.16165 0.17438 0.18581 0.19483 0.20011 0.21079 0.22410 0.22864 0.24051 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13220 0.85954 0.94311 0.87959 1.12606 1.08694 1.27918 0.31990 0.31746 0.48336 1.13250 0.85917 0.97724 0.85193 1.22883 1.09971 1.05720 0.33083 0.34158 0.28939 1.15896 0.83126 0.81225 0.72482 0.96442 1.00581 1.20510 0.06805 0.19509 0.46931 1.17427 0.81406 0.76124 0.28139 0.85892 0.91130 0.85064 -0.04127 -0.05029 0.14191 1.17435 0.81421 0.76360 0.26712 0.83418 0.88680 0.86514 -0.10029 0.07610 0.04488 1.17431 0.81391 0.77187 0.28047 0.96387 0.77897 0.84313 0.00416 0.04573 0.16986 1.17431 0.81406 0.75250 0.50370 0.93802 0.90810 0.79817 0.15356 0.05923 0.24276 1.17416 0.81425 0.72483 0.72176 0.92348 0.91780 0.91131 0.21628 0.21179 0.19919 1.17421 0.81414 0.73964 0.49401 0.88737 0.91376 0.87445 0.11959 0.20147 0.21492 1.17428 0.81412 0.74626 0.52017 0.90345 0.92584 0.82988 0.11877 0.10463 0.26670 1.17435 0.81414 0.75166 0.51806 0.90119 0.93676 0.79597 -0.01588 0.15797 0.22202 1.17436 0.81415 0.75398 0.50394 0.92152 0.91456 0.79387 0.10754 0.03488 0.21328 1.17463 0.81378 0.79546 0.36828 0.90637 0.78144 0.77635 0.09493 0.11680 0.09924 1.17419 0.81426 0.73403 0.67008 0.93680 0.90601 0.90999 0.21089 0.18407 0.19215 0.49708 0.19232 0.51757 0.21551 0.51467 0.23126 0.51199 0.25218 0.51203 0.25469 0.51288 0.21253 0.51852 0.26374 0.52029 0.24812 0.52011 0.24918 0.51238 0.25428 0.50788 0.24620 0.50722 0.24004 0.49046 0.14655 -3.7094 0.1897 2.4306 4.4389 -81.1334 -74.6371 -86.6927 7.3343 15.2613 -1.7290 -0.3124 6.1840 -5.8716 7.3343 15.2613 -1.7290 -135.9015 -1.5000 -6.3674 -10.6217 -5.8141 16.0528 -11.6487 -4.4157 0.1331 -13.9150 -3441.4853 -815.6434 -321.7511 134.7137 243.5021 -7.8260 6.0185 -21.1725 0.3390 -620.2881 -684.8023 -197.7857 11.4893 -5.8676 19.1125 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 0 178.12319999999994 AuxInfo=1/0/N:8,14,11,12,7,10,9,5,13,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OO1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s6;s7;s10s11;s2s9;s13;s3;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.209520 0.000000 2.634658 4.798618 0.000000 2.395319 5.236985 1.414456 0.000000 3.968831 3.691240 1.399717 2.565637 0.000000 1.415060 6.573691 2.407380 1.429117 3.756047 0.000000 3.694752 4.888237 2.527228 1.418355 3.207917 2.439504 0.000000 4.589365 4.494480 2.417529 3.799380 1.522060 4.768139 4.612336 0.000000 4.948218 2.364554 2.445233 3.099285 1.387627 4.438432 3.189511 2.590542 0.000000 2.484517 7.421893 3.719733 2.476292 5.006648 1.405476 2.833360 6.120200 5.484930 0.000000 4.216113 5.977097 3.793388 2.457753 4.606770 2.803796 1.413283 5.999332 4.529988 2.442408 0.000000 3.759103 7.161960 4.264273 2.855248 5.354363 2.436970 2.456627 6.646380 5.522684 1.415157 1.411868 0.000000 6.387521 1.278944 3.854969 4.553514 2.596859 5.905433 4.470097 3.240138 1.468783 6.918398 5.739597 6.847769 0.000000 7.184578 2.418963 4.614938 5.583910 3.225485 6.905949 5.671843 3.141818 2.639980 8.041221 7.009366 8.087510 1.534126 0.000000 2.114522 5.665795 1.025116 2.038183 2.065770 2.457866 3.358408 2.487566 3.314303 3.856935 4.481716 4.688017 4.645826 5.210833 0.000000 4.571562 4.049329 2.808887 2.180353 3.002225 3.436238 1.091623 4.411835 2.635671 3.924358 2.169750 3.438861 3.704462 4.912533 3.777924 0.000000 5.450589 4.226674 3.305854 4.658345 2.184495 5.653298 5.390455 1.098107 2.810705 7.001094 6.791224 7.495463 3.013078 2.609113 3.414322 5.085979 0.000000 5.139106 4.868413 2.969070 4.240830 2.179891 5.248060 4.909834 1.106168 3.118761 6.546377 6.278255 6.992522 3.598176 3.234757 3.054634 4.607494 1.784875 0.000000 4.060857 5.469845 2.497410 3.892849 2.174003 4.556989 4.968421 1.106002 3.438844 5.956373 6.276992 6.701384 4.251176 4.194827 2.105503 4.996450 1.780175 1.779407 0.000000 4.863417 2.481164 2.667600 2.804999 2.132782 4.110508 2.574158 3.550824 1.095171 4.950046 3.765602 4.808388 2.126533 3.550968 3.634298 2.045572 3.842014 4.098333 4.261231 0.000000 2.746413 8.453975 4.581307 3.466889 5.920378 2.174117 3.930963 6.924938 6.486874 1.097640 3.440990 2.186047 7.933824 9.027762 4.529838 5.021905 7.808378 7.371431 6.623963 5.977597 0.000000 5.310263 6.084224 4.687364 3.442131 5.311263 3.898469 2.168070 6.734339 5.005836 3.436781 1.094730 2.177514 6.032428 7.338997 5.458421 2.483154 7.472055 6.943309 7.132115 4.166314 4.349938 0.000000 4.655288 8.044681 5.358233 3.949641 6.438300 3.428579 3.449624 7.739623 6.542898 2.177781 2.182859 1.094435 7.823741 9.101275 5.756569 4.342812 8.585590 8.068119 7.787405 5.766941 2.515250 2.518048 0.000000 6.971620 3.262679 4.402660 5.440650 3.085855 6.744261 5.594410 2.732513 2.876179 7.911720 6.957152 8.006668 2.212284 1.103076 4.917337 4.862347 2.425894 2.470773 3.796056 3.878804 8.885887 7.327270 9.036749 0.000000 7.275134 3.020903 4.858061 5.965537 3.474247 7.182603 6.260594 3.096403 3.107653 8.398126 7.625035 8.593418 2.184990 1.107178 5.298815 5.628664 2.234603 3.396060 3.996704 4.050700 9.322362 8.054374 9.633532 1.790012 0.000000 8.219728 2.502539 5.624571 6.492018 4.255973 7.854976 6.409058 4.225518 3.491814 8.922995 7.680274 8.847173 2.145071 1.101787 6.273100 5.541719 3.670458 4.210328 5.282039 4.247421 9.940291 7.879322 9.819503 1.800014 1.783305 0.000000 0.987112 8.146889 3.620082 3.248025 4.954273 1.999571 4.430268 5.525494 5.914682 2.564156 4.706789 3.966216 7.356934 8.166267 3.065327 5.386646 6.373027 6.058613 4.916255 5.772896 2.405577 5.789797 4.694808 7.951370 8.232416 9.203558 0.000000 1.2766080 0.3559022 0.2889332 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5597 LenP2D= 18854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.62D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -630.988826492318 -631.026379862797 -0.037553370480 -631.221110949854 -0.194731087057 -631.190745844475 0.030365105380 -631.296833750879 -0.106087906405 -631.305898465019 -0.009064714140 -631.307069331543 -0.001170866524 -631.307221825244 -0.000152493700 -631.307228446882 -0.000006621638 -631.307406692105 -0.000178245223 -631.307406555234 0.000000136871 -631.307406895822 -0.000000340589 -631.307406932115 -0.000000036293 -631.307406939725 -0.000000007610 -631.307406940050 -0.000000000324 -631.307406940083 -0.000000000033 -631.307406940086 -0.000000000004 -631.307406940 17 6.291547602578e+02 -3.160909292809e+03 1.056305334768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 498073600 MDV= 401899746 LenX= 401899746 LenY= 401871749 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45940647e+00 7.46274157e-02 9.56276327e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016929026 -0.033314200 0.000442907 0.031252445 -0.020083446 -0.033403418 -0.023278314 -0.016353797 0.006098947 0.012941372 0.002768239 -0.000967106 0.034109051 -0.001763953 0.007081697 -0.009052745 0.018165421 0.000401916 -0.002257117 0.011671125 0.003329081 -0.003624861 -0.006688402 0.005705766 0.000858219 0.012760899 -0.014858421 -0.005032971 0.008149112 0.001594562 0.002188751 0.008589664 0.002207977 -0.012120883 0.008112390 -0.003019400 -0.028301876 0.010502413 0.023988750 -0.003676302 0.006486144 0.006977540 -0.002337099 -0.007416490 -0.000332386 0.006450849 -0.003491523 0.000091774 0.003361679 0.002768788 -0.004833290 -0.002559947 -0.001227955 0.007523748 0.000200388 -0.008570558 0.000342194 -0.006778272 0.003826772 -0.005054632 -0.006261489 -0.004692049 -0.003147757 0.000894563 0.005773622 0.001650135 -0.005082275 0.003379562 -0.001278254 -0.003192770 0.002482780 0.003493444 0.008725141 0.000379954 0.003048056 0.007085143 0.005387280 -0.001867465 -0.011439707 -0.007601793 -0.005216363 0.034109051 0.011167822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -631.340535613164 -631.340615018509 -0.000079405346 -631.340612974008 0.000002044501 -631.340615491635 -0.000002517627 -631.340582694401 0.000032797233 -631.340582798839 -0.000000104437 -631.340582850141 -0.000000051303 -631.340582888145 -0.000000038004 -631.340582907646 -0.000000019501 -631.340582908118 -0.000000000472 -631.340582908172 -0.000000000054 -631.340582908186 -0.000000000014 -631.340582908 12 6.282128218168e+02 -3.131043255520e+03 1.041848617109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 498073600 MDV= 401899746 LenX= 401899746 LenY= 401871749 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -18.815166 -18.718201 -14.043590 -9.980851 -9.969535 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13226 0.85952 0.94108 0.90137 1.14251 1.00803 1.31471 0.37557 0.27376 0.53465 1.13255 0.85917 0.97394 0.87426 1.31243 1.00940 1.03876 0.45137 0.29205 0.32246 1.15909 0.83117 0.81829 0.75948 0.96159 1.01459 1.15133 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0.22990 0.51283 0.26683 0.51513 0.25340 0.51515 0.25392 0.51080 0.26424 0.50641 0.26732 0.50581 0.23730 0.47967 0.14931 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.483463 -0.266372 -0.468588 0.306927 0.384545 0.124783 -0.313190 -0.801887 -0.408280 -0.348048 -0.248312 -0.225130 0.175897 -0.777499 0.333807 0.269716 0.256683 0.248891 0.218147 0.259488 0.220348 0.231471 0.230928 0.224962 0.226274 0.256883 0.371019 0.00000 -1.72863906e+00 -1.90376399e+00 1.10433342e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3938 -4.8389 2.8069 7.1133 -75.0639 -80.9345 -88.1556 -7.3395 12.2737 2.9284 6.3208 0.4502 -6.7710 -7.3395 12.2737 2.9284 -86.7035 -78.1140 -6.1907 -54.7853 -83.1249 12.3788 1.3320 -27.8108 6.4987 16.7251 -3418.8987 -920.1540 -283.0148 -150.6144 33.3492 -151.7672 132.3872 -123.7085 121.1916 -753.9704 -721.4766 -228.9156 97.3888 12.2533 -53.4220 0 -631.3405829 8.018E-9 4.631E-5 4.6993588,0.3346788,-5.0340376,-5.4567611,9.1252182,2.1771852 C01 [X(C11H13N1O2)] -1.7286391 -1.903764 1.1043334 @ -0.000014912 -0.000003723 -0.000000200 0.000046719 0.000167655 -0.000133948 -0.000013821 0.000016254 0.000028856 -0.000025992 -0.000037163 0.000004385 0.000067561 0.000032432 0.000087754 0.000031650 0.000017622 0.000014291 -0.000026120 0.000046447 -0.000013315 0.000043081 0.000017938 -0.000082985 0.000040334 -0.000019145 -0.000065174 -0.000009589 0.000021541 -0.000002968 0.000039113 -0.000009316 0.000008544 -0.000007443 -0.000036319 -0.000005284 -0.000092280 -0.000206053 0.000147935 0.000025866 0.000034795 -0.000031512 -0.000007137 -0.000016363 -0.000019770 -0.000003313 -0.000010774 -0.000006947 -0.000044496 -0.000011793 0.000041126 -0.000028890 0.000017039 0.000004483 0.000007391 -0.000011874 -0.000009630 -0.000001453 0.000002145 0.000002353 0.000005679 0.000001181 0.000004689 -0.000010415 -0.000004970 -0.000006553 0.000003107 0.000001708 -0.000001005 0.000007095 -0.000006463 0.000024269 -0.000019174 -0.000015794 0.000021829 -0.000019285 0.000020334 -0.000015464 0.000006723 -0.000007341 0.000004239 178.12319999999994 AuxInfo=1/0/N:8,14,11,12,7,10,9,5,13,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OO1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s6;s7;s10s11;s2s9;s13;s3;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000227132 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:8,14,11,12,7,10,9,5,13,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OO1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s6;s7;s10s11;s2s9;s13;s3;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8189.inp" -scrdir="/scratch/" chk=000227132-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227132 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000257 0.000064 0.070469 0.016368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.234011e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.6412494009 166 388 166 51 51 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 27 27 27 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 0 178.12319999999994 AuxInfo=1/0/N:8,14,11,12,7,10,9,5,13,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OO1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s6;s7;s10s11;s2s9;s13;s3;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.209520 0.000000 2.634658 4.798618 0.000000 2.395318 5.236985 1.414456 0.000000 3.968831 3.691240 1.399716 2.565636 0.000000 1.415060 6.573691 2.407381 1.429117 3.756047 0.000000 3.694752 4.888237 2.527228 1.418355 3.207916 2.439505 0.000000 4.589364 4.494481 2.417528 3.799379 1.522060 4.768139 4.612335 0.000000 4.948218 2.364554 2.445232 3.099285 1.387627 4.438431 3.189511 2.590542 0.000000 2.484517 7.421894 3.719734 2.476293 5.006648 1.405476 2.833360 6.120199 5.484930 0.000000 4.216114 5.977098 3.793388 2.457753 4.606770 2.803796 1.413283 5.999332 4.529988 2.442409 0.000000 3.759102 7.161960 4.264272 2.855248 5.354362 2.436970 2.456627 6.646380 5.522684 1.415158 1.411868 0.000000 6.387521 1.278943 3.854969 4.553514 2.596860 5.905434 4.470097 3.240139 1.468784 6.918399 5.739597 6.847769 0.000000 7.184577 2.418963 4.614937 5.583909 3.225485 6.905949 5.671842 3.141818 2.639981 8.041221 7.009366 8.087509 1.534126 0.000000 2.114522 5.665795 1.025116 2.038182 2.065770 2.457865 3.358407 2.487566 3.314302 3.856934 4.481716 4.688016 4.645826 5.210833 0.000000 4.571561 4.049330 2.808887 2.180353 3.002224 3.436238 1.091622 4.411835 2.635671 3.924358 2.169750 3.438860 3.704463 4.912534 3.777924 0.000000 5.450588 4.226674 3.305853 4.658345 2.184496 5.653298 5.390454 1.098107 2.810705 7.001094 6.791224 7.495463 3.013079 2.609113 3.414322 5.085979 0.000000 5.139105 4.868414 2.969069 4.240829 2.179890 5.248059 4.909834 1.106168 3.118761 6.546377 6.278255 6.992521 3.598177 3.234757 3.054634 4.607494 1.784875 0.000000 4.060857 5.469845 2.497410 3.892849 2.174003 4.556989 4.968421 1.106002 3.438844 5.956373 6.276993 6.701384 4.251177 4.194827 2.105504 4.996450 1.780175 1.779407 0.000000 4.863416 2.481164 2.667599 2.804999 2.132782 4.110508 2.574158 3.550823 1.095171 4.950046 3.765602 4.808388 2.126533 3.550968 3.634298 2.045573 3.842014 4.098333 4.261230 0.000000 2.746413 8.453974 4.581307 3.466889 5.920378 2.174117 3.930963 6.924937 6.486873 1.097639 3.440990 2.186047 7.933824 9.027761 4.529837 5.021904 7.808378 7.371430 6.623962 5.977596 0.000000 5.310263 6.084224 4.687363 3.442131 5.311262 3.898470 2.168070 6.734339 5.005835 3.436781 1.094729 2.177514 6.032428 7.338996 5.458420 2.483154 7.472055 6.943309 7.132115 4.166314 4.349938 0.000000 4.655288 8.044682 5.358233 3.949641 6.438299 3.428578 3.449624 7.739623 6.542897 2.177781 2.182860 1.094435 7.823742 9.101275 5.756568 4.342812 8.585590 8.068119 7.787404 5.766941 2.515250 2.518049 0.000000 6.971620 3.262679 4.402659 5.440650 3.085855 6.744261 5.594410 2.732513 2.876180 7.911721 6.957152 8.006668 2.212284 1.103076 4.917337 4.862347 2.425893 2.470774 3.796056 3.878803 8.885886 7.327269 9.036749 0.000000 7.275133 3.020903 4.858061 5.965536 3.474247 7.182603 6.260593 3.096403 3.107654 8.398126 7.625035 8.593418 2.184990 1.107178 5.298815 5.628664 2.234603 3.396060 3.996704 4.050700 9.322361 8.054373 9.633532 1.790012 0.000000 8.219728 2.502538 5.624571 6.492018 4.255973 7.854975 6.409057 4.225518 3.491814 8.922995 7.680273 8.847173 2.145070 1.101787 6.273100 5.541719 3.670458 4.210328 5.282039 4.247420 9.940290 7.879321 9.819503 1.800014 1.783306 0.000000 0.987112 8.146889 3.620082 3.248025 4.954273 1.999571 4.430268 5.525494 5.914682 2.564155 4.706789 3.966216 7.356934 8.166267 3.065327 5.386645 6.373026 6.058612 4.916255 5.772895 2.405577 5.789797 4.694808 7.951370 8.232416 9.203558 0.000000 C11H13NO2 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 0 178.12319999999994 AuxInfo=1/0/N:8,14,11,12,7,10,9,5,13,4,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:27OO1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s4;s5;s5;s6;s7;s10s11;s2s9;s13;s3;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2766080 0.3559023 0.2889332 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= 6105 NPrTT= 31209 LenC2= 5597 LenP2D= 18854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.62D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.023125676609 -630.281418902790 0.741706773819 -630.998389982791 -0.716971080001 -631.306598132784 -0.308208149993 -631.333734544947 -0.027136412163 -631.338008886659 -0.004274341712 -631.339927174617 -0.001918287958 -631.340349856535 -0.000422681919 -631.340559145453 -0.000209288917 -631.340566302846 -0.000007157393 -631.340569330709 -0.000003027864 -631.340596543121 -0.000027212412 -631.340596681771 -0.000000138650 -631.340596690090 -0.000000008319 -631.340596764526 -0.000000074436 -631.340596789682 -0.000000025156 -631.340596790736 -0.000000001054 -631.340596790766 -0.000000000030 -631.340596790779 -0.000000000013 -631.340596791 19 6.282128351987e+02 -3.131043496656e+03 1.041848815266e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407269. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 6.67D+02 2.23D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 1.19D+02 2.43D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 4.31D-01 6.05D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 1.41D-04 9.60D-04. 53 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 1.71D-08 1.54D-05. 6 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 1.82D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 6.18D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 385 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.907 4.307 148.151 -0.318 -1.029 71.418 417.858 53.116 336.588 12.091 6.138 120.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1106.400S Mon Jan 8 07:06:40 2018 -18.81516 -18.71820 -14.04359 -9.98084 -9.96954 -9.96457 -9.96237 -9.92174 -9.91452 -9.91358 -9.91223 -9.91076 -9.88832 -9.88490 -0.99097 -0.91028 -0.88514 -0.78406 -0.72962 -0.68715 -0.67756 -0.65499 -0.64181 -0.59137 -0.57120 -0.53702 -0.51080 -0.49167 -0.46186 -0.44710 -0.42443 -0.41386 -0.40362 -0.40042 -0.38991 -0.38006 -0.37282 -0.36980 -0.36110 -0.35174 -0.32877 -0.32244 -0.32137 -0.31381 -0.30706 -0.30006 -0.28854 -0.23610 -0.21614 -0.17680 -0.17312 -0.07297 -0.04027 -0.02607 0.01020 0.03463 0.06206 0.07908 0.08776 0.10072 0.11256 0.12103 0.12711 0.13409 0.13586 0.14268 0.14972 0.15980 0.16167 0.18224 0.18821 0.20059 0.21047 0.21747 0.22577 0.23285 0.24034 0.24786 0.26138 0.26417 0.27329 0.27812 0.29608 0.30767 0.31407 0.32253 0.32896 0.33590 0.34487 0.35486 0.35854 0.36431 0.37372 0.38354 0.38562 0.39574 0.40487 0.41724 0.42056 0.43346 0.44502 0.44890 0.45191 0.47666 0.48799 0.50424 0.51735 0.52222 0.53042 0.55293 0.57798 0.60050 0.60207 0.61252 0.63346 0.66301 0.68544 0.70610 0.70973 0.72478 0.76217 0.78130 0.80650 0.82441 0.83687 0.87329 0.88413 0.89142 0.92364 0.93383 0.95657 0.98020 0.98511 1.01459 1.03568 1.04922 1.05815 1.10125 1.11946 1.12823 1.15233 1.16919 1.19984 1.20852 1.23947 1.28456 1.34605 1.36622 1.44481 1.49240 1.69248 1.71284 22.26774 22.36552 22.52632 22.55894 22.57159 22.59971 22.63333 22.64464 22.65268 22.71552 22.76470 31.51421 41.49865 41.57532 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.483489 -0.266367 -0.468706 0.306904 0.384629 0.124740 -0.313221 -0.801850 -0.408488 -0.347984 -0.248294 -0.225124 0.176059 -0.777619 0.333821 0.269760 0.256689 0.248880 0.218143 0.259553 0.220344 0.231464 0.230929 0.225005 0.226303 0.256897 0.371021 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 N C C C C C C C C C C C -0.112467 -0.266367 -0.134884 0.306904 0.384629 0.124740 -0.043461 -0.078138 -0.148935 -0.127640 -0.016830 0.005805 0.176059 -0.069414 0.00000 1.83791617e+00 2.01900232e+00 6.14051260e-01 2.30906526e+02 4.30710915e+00 1.48151126e+02 -3.17680486e-01 -1.02931121e+00 7.14179021e+01 -13.8600 -5.5437 -0.0003 0.0004 0.0006 4.9667 36.6361 38.2494 79.7620 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5951 38.2432 79.7509 85.7996 104.5041 179.5717 183.6429 213.0901 228.6822 246.0969 296.1230 327.2007 336.3479 365.2121 443.8069 461.1696 494.7877 524.0675 538.0098 558.3551 568.0819 600.2997 641.3584 670.9035 720.5744 743.8743 766.5304 792.6685 831.6639 842.5626 877.1818 916.9260 923.8887 969.8152 1002.7629 1015.2883 1023.1853 1039.1659 1044.6735 1075.0191 1148.5747 1173.1779 1204.1942 1236.9160 1276.6138 1291.3398 1324.4273 1346.2092 1365.4450 1402.8862 1407.6954 1442.0488 1444.4507 1454.4857 1474.8282 1490.7669 1500.9067 1534.9378 1545.2474 1606.2778 1613.7377 1632.3828 2982.4449 2985.7448 3059.2149 3076.3437 3114.0789 3118.7677 3134.1912 3144.9508 3149.1478 3167.9612 3189.9805 3492.4531 3613.7281 3.0637 5.1246 5.2426 2.3722 1.3891 5.1914 3.9608 1.0734 4.5366 3.9237 3.0299 1.2300 3.2495 3.9837 3.1429 5.0426 4.0824 2.9655 5.3468 3.2870 2.9697 4.0870 4.0690 1.3028 3.9134 1.2516 4.2293 5.8132 1.4119 4.4475 1.3161 2.9156 1.3429 1.2929 1.6480 1.7146 1.7363 1.5324 1.8956 2.1805 1.2563 1.0948 2.0696 2.6017 2.0523 1.9320 3.1865 1.6226 1.2961 1.2663 4.7659 1.1410 2.4725 1.0768 1.0644 1.1411 2.5942 1.9281 4.9108 4.9469 6.8566 3.8623 1.0383 1.0409 1.0978 1.0945 1.1005 1.0892 1.0947 1.0882 1.0883 1.0968 1.0954 1.0752 1.0665 0.0024 0.0044 0.0196 0.0103 0.0089 0.0986 0.0787 0.0287 0.1398 0.1400 0.1565 0.0776 0.2166 0.3131 0.3647 0.6319 0.5888 0.4799 0.9119 0.6038 0.5647 0.8677 0.9861 0.3455 1.1972 0.4081 1.4641 2.1520 0.5754 1.8602 0.5967 1.4443 0.6753 0.7165 0.9764 1.0414 1.0710 0.9750 1.2189 1.4847 0.9765 0.8878 1.7682 2.3452 1.9707 1.8982 3.2932 1.7325 1.4237 1.4684 5.5644 1.3979 3.0395 1.3422 1.3640 1.4942 3.4432 2.6764 6.9087 7.5201 10.5202 6.0638 5.4414 5.4673 6.0533 6.1028 6.2876 6.2421 6.3358 6.3414 6.3587 6.4855 6.5677 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