Gaussian 09 GINC-KIMIK2107 CBGUSER 000146774 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.10329999999993 0 1 AuxInfo=1/0/N:14,13,11,10,15,12,8,9,6,5,7,4,2,3,1/E:(13,14)/CRV:1.2,2.2,3.3,4.3,8.3,9.2,13.1,14.1/rA:24OO1O1ONN2NCC3C3C3CC2C2CHHHHHHHHH/rB:;;;;;s2s3;s1s5;s5s6s7;s5;s6s10;s1;s12;s13;s4s14;s8;s8;s10;s11;s12;s12;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28316.inp" -scrdir="/scratch/" chk=000146774.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 5 5 6 6 7 8 8 10 10 11 12 12 12 13 14 15 15 8 12 7 7 15 24 8 9 10 9 11 9 16 17 11 18 19 13 20 21 14 15 22 23 1.4211 1.4206 1.2648 1.2648 1.4206 0.9727 1.4562 1.36 1.3595 1.3145 1.3725 1.3997 1.0938 1.0964 1.3751 1.0812 1.0803 1.4624 1.096 1.096 1.201 1.4623 1.0939 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 15 8 8 9 9 2 2 3 1 1 1 5 5 16 5 5 6 5 5 11 6 6 10 1 1 1 13 13 20 4 4 4 14 14 22 1 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 12 24 9 10 10 11 3 9 9 5 16 17 16 17 17 6 7 7 11 18 18 10 19 19 13 20 21 20 21 21 14 22 23 22 23 23 111.4757 107.6522 126.5811 125.1663 108.2519 104.7517 120.4166 119.7914 119.7919 107.5273 112.9027 110.0774 110.1082 107.4048 108.6776 111.4049 124.9157 123.6794 104.4299 123.1447 132.4254 111.1617 121.2864 127.5519 109.7103 109.4785 109.4984 109.7985 109.8579 108.4769 109.7068 107.9914 108.6308 110.784 111.5294 108.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 12 13 12 13 13 14 13 14 14 15 14 15 19 24 19 24 -1 -1 -2 -2 180.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0888 179.978 179.9671 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 12 12 12 8 8 8 24 24 24 9 9 9 10 10 10 8 8 10 10 8 8 9 9 11 11 9 9 2 2 3 3 5 5 18 18 1 1 1 20 20 20 21 21 21 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 12 12 12 15 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 11 11 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 15 5 16 17 13 20 21 14 22 23 1 16 17 1 16 17 6 7 6 7 11 18 11 18 5 7 10 19 5 6 5 6 6 19 6 19 4 22 23 4 22 23 4 22 23 178.7666 57.111 -64.5273 179.9986 -59.4475 59.359 64.6168 -174.5445 -57.5323 -90.3347 33.0482 151.2227 90.0041 -146.613 -28.4386 -179.7319 0.1962 -0.0234 179.9046 179.7096 -0.3515 -0.004 179.9349 0.0399 -179.8892 -0.0428 -179.9841 -149.9182 30.0013 30.0605 -150.02 0.0291 179.9657 -179.9016 0.0351 16.0717 -103.0967 136.4994 -104.31 136.5216 16.1177 136.5234 17.355 -103.0489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5147 LenP2D= 17222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.82D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00264 0.00359 0.00522 0.00762 0.01158 0.01654 0.02223 0.02246 0.02406 0.02786 0.03378 0.03491 0.03830 0.03890 0.05050 0.05631 0.05972 0.07598 0.07893 0.08603 0.09573 0.10462 0.11376 0.11739 0.12363 0.14032 0.14294 0.14665 0.15904 0.15949 0.16631 0.22126 0.22252 0.23281 0.24148 0.24434 0.24741 0.25791 0.28005 0.31028 0.33913 0.34209 0.34278 0.34319 0.34493 0.35125 0.35837 0.35910 0.36110 0.36663 0.37088 0.37908 0.39453 0.42554 0.44733 0.45396 0.48185 0.49919 0.50863 0.52555 0.58454 0.61210 0.76685 0.76792 1.04241 RFO step: Lambda=-6.03656253D-08. 1 2 3 0.00181455 0.00000182 0.00000000 0.00000073 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.72670 2.82727 2.42196 2.47180 2.78668 1.87315 2.82798 2.65849 2.63392 2.54757 2.62603 2.73911 2.08180 2.08038 2.65368 2.05459 2.05390 2.75958 2.09620 2.09428 2.33204 2.78268 2.08462 2.09940 1.98322 1.89842 2.30408 2.13922 1.83980 1.83324 2.16722 2.06912 2.04680 1.96320 1.97041 1.82795 1.87778 1.87486 1.94831 1.96224 2.17111 2.14975 1.86332 2.11736 2.30239 1.92614 2.11510 2.24194 1.89883 1.90765 1.90590 1.92598 1.94219 1.88297 1.99221 1.82100 1.93302 1.91952 1.90891 1.88494 3.14662 3.13697 3.10502 3.13386 1.32370 -0.80547 -2.92876 3.02246 -1.15659 0.89958 0.91404 3.00966 -1.24946 -1.90301 0.27785 2.37774 1.25508 -2.84725 -0.74735 -3.12187 0.03341 0.00530 -3.12261 3.12834 -0.02737 -0.00053 3.12694 -0.00773 3.12038 0.00724 -3.13154 -2.93527 0.22143 0.21625 -2.91023 -0.00418 3.13435 -3.12955 0.00897 1.53627 -0.51049 -2.57974 -0.56034 -2.60710 1.60683 -2.63827 1.59816 -0.47109 -0.00009 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00005 -0.00001 0.00000 -0.00006 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00025 -0.00015 -0.00001 0.00002 0.00005 0.00000 0.00006 0.00009 0.00002 -0.00013 0.00006 0.00003 0.00005 0.00000 -0.00005 0.00000 0.00000 -0.00003 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00020 0.00001 0.00007 -0.00004 -0.00004 0.00003 0.00003 0.00000 -0.00003 0.00002 0.00006 0.00006 -0.00017 0.00011 -0.00007 0.00001 -0.00016 0.00015 0.00003 0.00000 -0.00003 -0.00003 -0.00006 0.00008 -0.00002 0.00007 -0.00001 -0.00010 0.00011 -0.00005 -0.00001 0.00001 -0.00003 -0.00006 0.00008 0.00002 -0.00006 -0.00002 0.00028 0.00014 -0.00025 -0.00009 -0.00008 0.00148 0.00139 0.00136 -0.00044 -0.00052 -0.00051 -0.00063 -0.00067 -0.00078 0.00058 0.00054 0.00043 0.00106 0.00102 0.00000 -0.00004 -0.00093 -0.00113 0.00000 -0.00019 0.00000 0.00004 0.00000 -0.00003 -0.00013 -0.00017 -0.00001 -0.00005 0.00000 0.00004 0.00022 0.00026 -0.00019 -0.00006 -0.00011 -0.00014 -0.00001 -0.00006 -0.00018 -0.00005 -0.00010 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00017 -0.00007 -0.00006 0.00008 -0.00002 -0.00003 0.00006 0.00000 -0.00006 0.00003 -0.00001 0.00002 0.00006 -0.00010 -0.00001 0.00004 -0.00008 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00015 -0.00005 -0.00011 0.00001 -0.00004 -0.00001 0.00006 -0.00003 0.00001 0.00016 0.00002 0.00038 -0.00005 0.00034 0.00024 0.00024 0.00087 0.00107 0.00094 -0.00010 -0.00004 -0.00006 -0.00050 -0.00045 -0.00048 0.00003 0.00008 0.00005 0.00056 0.00081 0.00010 0.00035 -0.00046 -0.00048 -0.00005 -0.00008 -0.00011 -0.00035 0.00007 0.00006 0.00124 0.00152 0.00132 0.00159 -0.00001 0.00000 0.00002 0.00003 -0.00079 -0.00080 -0.00076 -0.00097 -0.00098 -0.00094 -0.00097 -0.00098 -0.00094 -0.00028 -0.00013 0.00000 0.00000 0.00005 0.00000 0.00011 0.00009 0.00000 -0.00017 0.00009 0.00004 0.00006 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00006 0.00000 0.00004 -0.00006 0.00000 0.00009 0.00000 -0.00009 0.00006 0.00005 0.00008 -0.00011 0.00000 -0.00008 0.00005 -0.00024 0.00018 0.00003 0.00001 -0.00004 -0.00003 -0.00007 0.00010 -0.00001 0.00009 -0.00004 0.00005 0.00006 -0.00015 0.00000 -0.00003 -0.00004 0.00000 0.00005 0.00003 0.00010 0.00000 0.00067 0.00010 0.00009 0.00016 0.00017 0.00235 0.00246 0.00230 -0.00054 -0.00056 -0.00056 -0.00113 -0.00111 -0.00127 0.00061 0.00062 0.00047 0.00162 0.00183 0.00010 0.00031 -0.00139 -0.00161 -0.00005 -0.00027 -0.00011 -0.00032 0.00007 0.00003 0.00111 0.00134 0.00131 0.00154 -0.00001 0.00004 0.00024 0.00029 -0.00098 -0.00086 -0.00087 -0.00111 -0.00099 -0.00101 -0.00115 -0.00103 -0.00105 2.72642 2.82713 2.42195 2.47179 2.78673 1.87315 2.82809 2.65858 2.63393 2.54740 2.62612 2.73915 2.08186 2.08039 2.65365 2.05459 2.05389 2.75958 2.09621 2.09427 2.33204 2.78266 2.08462 2.09939 1.98320 1.89836 2.30408 2.13926 1.83974 1.83324 2.16731 2.06912 2.04671 1.96325 1.97046 1.82804 1.87767 1.87486 1.94824 1.96229 2.17087 2.14993 1.86335 2.11736 2.30235 1.92612 2.11503 2.24204 1.89882 1.90774 1.90586 1.92603 1.94226 1.88282 1.99221 1.82097 1.93298 1.91952 1.90896 1.88497 3.14672 3.13696 3.10569 3.13396 1.32378 -0.80532 -2.92859 3.02481 -1.15413 0.90189 0.91350 3.00910 -1.25002 -1.90414 0.27673 2.37648 1.25569 -2.84662 -0.74688 -3.12025 0.03524 0.00540 -3.12230 3.12695 -0.02898 -0.00059 3.12666 -0.00784 3.12006 0.00731 -3.13152 -2.93416 0.22278 0.21757 -2.90868 -0.00419 3.13439 -3.12931 0.00926 1.53529 -0.51134 -2.58062 -0.56145 -2.60809 1.60583 -2.63942 1.59713 -0.47214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000017 0.007273 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.592192e-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 1 1 2 3 4 4 5 5 5 6 6 7 8 8 10 10 11 12 12 12 13 14 15 15 8 12 7 7 15 24 8 9 10 9 11 9 16 17 11 18 19 13 20 21 14 15 22 23 1.4429 1.4961 1.2816 1.308 1.4746 0.9912 1.4965 1.4068 1.3938 1.3481 1.3896 1.4495 1.1016 1.1009 1.4043 1.0872 1.0869 1.4603 1.1093 1.1082 1.2341 1.4725 1.1031 1.111 -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 = 0.0001|-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|-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 8 15 8 8 9 9 2 2 3 1 1 1 5 5 16 5 5 6 5 5 11 6 6 10 1 1 1 13 13 20 4 4 4 14 14 22 1 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 12 24 9 10 10 11 3 9 9 5 16 17 16 17 17 6 7 7 11 18 18 10 19 19 13 20 21 20 21 21 14 22 23 22 23 23 113.6304 108.7713 132.0138 122.5685 105.4127 105.0369 124.1725 118.5519 117.2729 112.483 112.8963 104.7339 107.589 107.4216 111.6302 112.4281 124.3954 123.1716 106.7606 121.3157 131.9175 110.3599 121.1861 128.4538 108.7952 109.3005 109.1999 110.3506 111.2795 107.8865 114.1454 104.3357 110.7539 109.9806 109.3725 107.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 12 13 12 13 14 13 14 15 14 19 24 19 -1 -1 -2 180.2883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7349 177.9046 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 12 12 12 8 8 8 24 24 24 9 9 9 10 10 10 8 8 10 10 8 8 9 9 11 11 9 9 2 2 3 3 5 5 18 18 1 1 1 20 20 20 21 21 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 8 8 8 12 12 12 15 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 11 11 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 5 16 17 13 20 21 14 22 23 1 16 17 1 16 17 6 7 6 7 11 18 11 18 5 7 10 19 5 6 5 6 6 19 6 19 4 22 23 4 22 23 4 22 75.8423 -46.1502 -167.8057 173.174 -66.2677 51.5424 52.3706 172.4407 -71.5888 -109.0346 15.9194 136.2347 71.9108 -163.1352 -42.8199 -178.8699 1.9142 0.3037 -178.9122 179.2409 -1.5683 -0.0305 179.1602 -0.4427 178.7843 0.4149 -179.4242 -168.1787 12.6872 12.3904 -166.7437 -0.2393 179.5849 -179.3103 0.514 88.0217 -29.2488 -147.8083 -32.1052 -149.3758 92.0647 -151.1616 91.5679 -DE/DX = 0.0|-DE/DX 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0.14336 -0.20033 -0.00516 -0.19718 -0.10708 -0.32340 -0.40590 0.20331 -0.35335 -0.12130 0.25744 -0.10421 0.05013 -0.08662 -0.03316 0.04974 -0.02880 -0.06344 0.01149 -0.01514 -0.01643 0.00591 0.05152 -0.03478 0.03074 0.01546 0.02053 -0.00956 0.04866 -0.07440 -0.17718 0.15510 0.23060 -0.06443 0.02597 0.01764 -1.55662 -0.05141 -0.38854 -0.69558 -0.41703 0.58713 0.08509 -0.77097 -0.04820 0.56796 -0.38246 -0.01716 -0.42842 -0.03484 -0.06036 0.33079 0.22962 0.03453 0.42820 0.18032 -0.03950 -0.06227 -0.02589 -0.00345 0.00076 0.21159 -0.00492 -0.00468 -0.02440 0.00310 -0.00110 -0.00457 -0.00414 -0.02240 0.00329 -0.05012 -0.00043 -0.00065 -0.00130 0.00846 -0.03260 -0.00523 -0.00096 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13234 0.85933 0.94786 0.89434 0.94741 1.36635 1.12818 0.11616 0.43981 0.36912 1.13274 0.85881 0.99236 0.92706 1.06362 1.18813 1.04502 0.26401 0.34120 0.35187 1.13269 0.85887 0.98556 0.92870 0.97816 1.29499 1.04136 0.21374 0.40685 0.35697 1.13231 0.85952 0.94835 0.88907 1.28997 1.13140 1.03945 0.47379 0.32772 0.31381 1.15915 0.83103 0.84358 0.62567 1.06104 0.99996 1.06228 0.22316 0.05481 0.23683 1.15978 0.83029 0.89510 0.73380 0.98809 0.97666 0.96349 0.24094 -0.01083 0.22697 1.15950 0.83061 0.89721 0.56522 0.96569 1.01087 1.00119 0.04179 0.17924 0.28641 1.17433 0.81423 0.75512 0.60912 0.73921 1.01952 0.84729 0.01593 0.18879 0.09819 1.17408 0.81442 0.77908 0.14142 0.90563 0.82861 0.91311 0.15147 -0.04398 0.15845 1.17432 0.81421 0.76928 0.41972 0.88701 0.87450 0.86574 0.11570 0.08265 0.14588 1.17432 0.81423 0.76595 0.48110 0.88437 0.86626 0.88151 0.17603 0.07708 0.18431 1.17427 0.81424 0.74739 0.61637 0.80014 0.98724 0.86952 0.03052 0.17238 0.11378 1.17444 0.81384 0.74355 0.30490 0.91725 0.82198 0.84410 0.06481 0.17951 0.14265 1.17452 0.81375 0.75289 0.30641 0.91663 0.81881 0.82944 0.01951 0.18507 0.15698 1.17428 0.81428 0.74721 0.61479 0.91128 0.99326 0.74642 0.11786 0.24580 0.04904 0.51531 0.25148 0.52063 0.27009 0.50983 0.21308 0.51469 0.21496 0.51537 0.24988 0.51722 0.26330 0.51417 0.23948 0.51785 0.25700 0.49620 0.15163 -2.5699 -4.3093 -4.9449 7.0446 -94.3223 -84.1841 -83.8224 -19.0698 3.3996 3.6906 -6.8794 3.2588 3.6206 -19.0698 3.3996 3.6906 -79.3770 -34.7575 -18.2139 -12.1077 -12.5263 -48.2960 25.6290 4.8290 9.6101 -20.4639 -4664.8030 -801.8039 -562.2174 -192.9787 170.2938 -84.7924 4.2018 59.3832 9.3318 -861.2872 -1015.7024 -200.4449 4.2065 -0.0515 -22.5723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.10329999999993 AuxInfo=1/0/N:14,13,11,10,15,12,8,9,6,5,7,4,2,3,1/E:(13,14)/CRV:1.2,2.2,3.3,4.3,8.3,9.2,13.1,14.1/rA:24OO1O1ONN2NCC3C3C3CC2C2CHHHHHHHHH/rB:;;;;;s2s3;s1s5;s5s6s7;s5;s6s10;s1;s12;s13;s4s14;s8;s8;s10;s11;s12;s12;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.377449 0.000000 3.618402 2.288398 0.000000 5.610710 9.609671 8.049136 0.000000 2.443970 3.651604 2.854591 7.525915 0.000000 4.566663 2.810720 3.597682 8.838201 2.289908 0.000000 4.105365 1.281644 1.308020 8.590195 2.526641 2.461039 0.000000 1.442907 4.486816 2.912619 7.024151 1.496504 3.755304 3.228571 0.000000 3.566284 2.349338 2.355727 8.234139 1.406810 1.348114 1.449475 2.652702 0.000000 3.164939 4.557067 4.189306 7.749182 1.393813 2.293666 3.631688 2.535328 2.228023 0.000000 4.360526 4.148775 4.501459 8.548734 2.245782 1.389633 3.575960 3.684079 2.172684 1.404267 0.000000 1.496126 5.095973 3.240952 4.952978 3.114682 4.801326 3.914830 2.459878 3.759511 4.011811 4.909998 0.000000 2.403896 6.460090 4.623258 3.571896 4.426196 6.065509 5.326339 3.710066 5.138486 5.097584 6.029983 1.460307 0.000000 3.489803 7.632518 5.815480 2.473749 5.597416 7.190610 6.530471 4.868198 6.331324 6.145202 7.077199 2.694166 1.234061 0.000000 4.881548 9.050270 7.254801 1.474650 7.024248 8.571420 7.977460 6.290531 7.770826 7.471803 8.393751 4.166491 2.706573 1.472531 0.000000 2.128963 4.068361 2.208329 7.505140 2.109387 4.070859 2.846292 1.101642 2.786151 3.390927 4.331612 2.662378 3.996067 5.182626 6.623001 0.000000 2.025324 5.298858 3.863972 7.535594 2.106655 4.315477 4.098692 1.100890 3.382570 2.703880 3.988744 3.355534 4.411472 5.465716 6.807341 1.821997 0.000000 3.153140 5.608407 5.008877 7.527548 2.167968 3.360529 4.616536 2.784549 3.265454 1.087241 2.279038 4.253905 5.130778 6.062548 7.295848 3.805662 2.617973 0.000000 5.291071 4.962081 5.549336 9.099285 3.307311 2.162536 4.553731 4.701890 3.206360 2.247571 1.086875 5.854958 6.872041 7.845067 9.089678 5.400183 4.904086 2.806844 0.000000 2.136804 4.480493 3.023097 5.189734 2.855505 4.073734 3.403780 2.772844 3.194131 3.658886 4.288604 1.109264 2.118873 3.244520 4.658104 3.035462 3.774268 4.093507 5.188704 0.000000 2.134751 4.808441 2.691822 5.654797 3.464197 5.108430 3.674379 2.659029 3.905115 4.610418 5.448686 1.108243 2.129642 3.260687 4.678293 2.384481 3.591141 4.971177 6.466504 1.792709 0.000000 5.114830 9.714722 7.815858 2.048674 7.411462 9.137704 8.576638 6.533748 8.303102 7.814040 8.855919 4.672155 3.256041 2.120228 1.103133 6.901805 6.890610 7.507191 9.549264 5.321047 5.169455 0.000000 5.560640 9.330306 7.504127 2.137726 7.666331 9.155362 8.321455 6.906036 8.294952 8.246258 9.118677 4.645652 3.246884 2.118459 1.110957 7.086678 7.500874 8.166348 9.859761 5.125134 4.944998 1.791232 0.000000 5.625562 9.132459 7.731342 0.991230 7.312619 8.407672 8.194320 6.975644 7.875414 7.538292 8.199562 4.805496 3.541417 2.624322 2.024318 7.436580 7.596574 7.430434 8.724950 4.841610 5.517535 2.878067 2.475564 0.000000 1.0480485 0.2375205 0.2199758 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= 160 160 160 160 160 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5121 LenP2D= 17185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.90D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -773.851545073588 -773.844615168109 0.006929905479 -771.785384236699 2.059230931410 -773.831723471050 -2.046339234351 -774.173810395988 -0.342086924938 -774.209632077399 -0.035821681411 -774.212768389720 -0.003136312320 -774.216740985410 -0.003972595690 -774.216833266165 -0.000092280755 -774.217524697984 -0.000691431819 -774.217699027021 -0.000174329037 -774.217808276463 -0.000109249441 -774.217825447462 -0.000017170999 -774.217828714283 -0.000003266821 -774.217839028016 -0.000010313733 -774.217839057216 -0.000000029200 -774.217839106686 -0.000000049470 -774.217839117947 -0.000000011261 -774.217839142931 -0.000000024984 -774.217839147025 -0.000000004094 -774.217839147294 -0.000000000269 -774.217839147332 -0.000000000038 -774.217839147332 0.000000000001 -774.217839147 23 7.721543782952e+02 -3.694538439786e+03 1.206951072669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289248. IVT= 105622 IEndB= 105622 NGot= 2818572288 MDV= 2717696361 LenX= 2717696361 LenY= 2717667696 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01108816e+00 -1.69539346e+00 -1.94548069e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.009027007 -0.004072500 0.028727572 0.035622837 0.009243595 0.008757997 -0.048110427 0.003802739 -0.015068680 -0.006524123 -0.009041873 0.033717647 -0.036987703 0.011655809 -0.037235821 0.027454346 0.000025561 0.022402813 0.007924012 0.021895573 -0.002494312 0.008551588 -0.008713111 0.000952049 0.004561362 -0.001681765 0.004706615 -0.004408019 -0.019317549 -0.003176581 0.021601986 -0.016244390 0.022860195 -0.021348670 0.006327321 -0.005233426 0.051866624 -0.005988904 -0.030911064 -0.049896498 0.003446891 0.016197485 0.000138756 -0.001451113 -0.014507347 0.001310831 0.009109107 -0.003466848 0.000835589 -0.008187427 -0.007644280 -0.001620949 -0.002258076 -0.001141577 0.002597770 -0.002292110 0.003423366 0.000206626 0.008995043 -0.007560197 -0.003159721 -0.007964140 -0.009666023 -0.002420031 -0.005233582 0.002022046 -0.006412521 0.005473111 -0.011642090 0.009189329 0.012471788 0.005980462 0.051866624 0.017069851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -774.248904433263 -774.248918767434 -0.000014334171 -774.248918677885 0.000000089549 -774.248918792910 -0.000000115024 -774.248918836922 -0.000000044013 -774.248918866828 -0.000000029905 -774.248918869652 -0.000000002825 -774.248918869709 -0.000000000057 -774.248918869726 -0.000000000017 -774.248918869733 -0.000000000007 -774.248918870 10 7.709021812678e+02 -3.663938767924e+03 1.192412818170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289248. IVT= 105622 IEndB= 105622 NGot= 2818572288 MDV= 2717696361 LenX= 2717696361 LenY= 2717667696 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= 14196 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 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 -18.816650 -18.812439 -18.804395 -18.773089 -14.231756 -14.111464 -14.038890 -10.034969 -10.020557 -9.989745 -9.981697 -9.980628 -9.962665 -9.930474 -9.928813 -1.126598 -0.998153 -0.969626 -0.968322 -0.939181 -0.859537 -0.770346 -0.738073 -0.702519 -0.676551 -0.653257 -0.620849 -0.593720 -0.544246 -0.519568 -0.498065 -0.493316 -0.481331 -0.471463 -0.468255 -0.456606 -0.441919 -0.438322 -0.425052 -0.423570 -0.410145 -0.408090 -0.394181 -0.316494 -0.308336 -0.295894 -0.281759 -0.273635 -0.268624 -0.260296 -0.259546 -0.255204 -0.248031 -0.242204 -0.232489 -0.153138 -0.054809 -0.030862 -0.026219 -0.017976 0.037117 0.056038 0.058696 0.066301 0.072730 0.081443 0.087652 0.099774 0.102205 0.117762 0.124317 0.136550 0.144520 0.151465 0.157478 0.165149 0.182935 0.191305 0.197575 0.202630 0.213970 0.220605 0.232582 0.250708 0.255560 0.260971 0.270209 0.279351 0.282913 0.292533 0.302341 0.309290 0.318811 0.322302 0.344590 0.351680 0.361246 0.372584 0.384802 0.398732 0.405665 0.425957 0.442902 0.484526 0.492326 0.494551 0.503793 0.517109 0.530621 0.551241 0.567047 0.593842 0.609616 0.631550 0.647483 0.657210 0.675800 0.706095 0.714382 0.736811 0.751778 0.769677 0.793275 0.800363 0.820680 0.828372 0.832098 0.855028 0.858562 0.882819 0.904801 0.924352 0.931166 0.958441 0.981655 0.998522 1.051656 1.073199 1.086466 1.106325 1.122180 1.151272 1.177341 1.193461 1.238269 1.266982 1.321918 1.380200 1.460071 1.559067 1.570837 1.684552 1.726794 22.310826 22.345219 22.383320 22.472058 22.540380 22.584877 22.614721 22.802810 31.293565 31.405694 31.491235 41.437338 41.456309 41.487496 41.531563 29.116604 29.116994 29.117393 29.119075 22.047231 22.045356 22.046804 15.955694 15.959237 15.958929 15.955636 15.960092 15.955332 15.945800 15.959414 2.478305 1.983341 2.323889 2.786307 2.539327 2.155263 2.002234 1.734459 1.801709 1.952233 1.857252 1.760141 1.618375 1.890802 1.991910 1.521715 1.706060 1.829500 1.563775 1.683159 2.200112 1.401926 1.315843 1.479798 1.335103 1.446527 1.332877 1.439926 2.101128 2.069842 1.824090 2.448285 2.253156 2.220134 1.750132 1.504186 1.612635 2.239810 1.902227 2.134012 2.575087 1.952350 1.693441 1.633734 1.997965 2.771309 1.602217 1.969223 1.909962 1.972761 1.455994 2.004353 1.783011 1.690140 1.975386 1.708821 1.586616 1.762926 1.665245 1.783204 1.479889 1.588564 1.767514 1.707305 2.078845 1.941878 1.816957 1.629785 1.488167 1.733801 1.826845 1.392399 1.775201 1.987755 1.515010 1.572051 1.697144 1.467998 1.916703 1.423180 1.768496 2.128680 1.672034 1.442748 2.643877 1.963485 1.765880 3.123043 2.046006 2.432618 2.291674 2.262563 2.210233 2.274041 2.827360 2.130732 2.056192 2.080020 2.240134 2.268178 2.339924 2.488310 2.375419 2.443325 2.609962 2.477097 2.537568 2.516231 2.606874 2.863237 3.004907 2.625154 3.016565 2.791513 2.943987 3.111361 2.769514 2.794497 3.111796 2.671567 2.734190 2.561069 3.045581 2.661338 2.679582 2.776080 3.288379 3.131525 3.049410 3.063021 3.218472 3.468192 3.576548 3.993392 4.811236 4.774008 5.157409 5.310766 57.387083 57.397921 57.404654 57.390878 57.393447 57.392440 57.370899 57.444121 80.068660 80.072356 80.070636 105.851736 105.853271 105.847309 105.839122 7.709021812678D+02 PT3955.900S 2017-07-20T14:32:37.000+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 O O O O N N N C C C C C C C C H H H H H H H H H -0.200897 -0.164821 -0.197882 -0.405389 -0.097515 -0.004288 0.062259 -0.261729 0.177707 -0.149009 -0.305156 -0.325840 -0.007028 0.025984 -0.414215 0.233213 0.209278 0.277088 0.270350 0.234743 0.219484 0.246346 0.225146 0.352175 0.00000 -14.11146 -14.03889 -10.03497 -10.02056 -9.98974 -9.98170 -9.98063 -9.96266 -9.93047 -9.92881 -1.12660 -0.99815 -0.96963 -0.96832 -0.93918 -0.85954 -0.77035 -0.73807 -0.70252 -0.67655 -0.65326 -0.62085 -0.59372 -0.54425 -0.51957 -0.49806 -0.49332 -0.48133 -0.47146 -0.46826 -0.45661 -0.44192 -0.43832 -0.42505 -0.42357 -0.41014 -0.40809 -0.39418 -0.31649 -0.30834 -0.29589 -0.28176 -0.27363 -0.26862 -0.26030 -0.25955 -0.25520 -0.24803 -0.24220 -0.23249 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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 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 -18.81665 -18.81244 -18.80439 -18.77309 -14.23176 -14.11146 -14.03889 -10.03497 -10.02056 -9.98974 -9.98170 -9.98063 -9.96266 -9.93047 -9.92881 -1.12660 -0.99815 -0.96963 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13246 0.85926 0.95444 0.90346 1.02770 1.07262 1.29418 0.24586 0.29774 0.43856 1.13280 0.85876 0.99778 0.93317 1.00230 1.11490 1.15700 0.26503 0.31597 0.37627 1.13275 0.85886 0.98613 0.93937 0.98383 1.29888 1.00709 0.27093 0.44710 0.32086 1.13241 0.85944 0.95257 0.90456 1.26306 1.21407 0.94584 0.48830 0.43433 0.23087 1.15930 0.83094 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0.48768 0.16793 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 O O O O N N N C C C C C C C C H H H H H H H H H -0.226283 -0.153963 -0.245806 -0.425457 -0.147501 -0.023219 0.077667 -0.311557 0.192076 -0.108843 -0.283381 -0.335338 0.013180 0.000762 -0.388846 0.257503 0.242846 0.280968 0.269963 0.239184 0.255862 0.250721 0.225069 0.344395 0.00000 -5.00095202e-01 -1.16069817e+00 -2.28083490e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2711 -2.9502 -0.5797 3.2643 -103.8246 -88.0231 -84.0355 -24.0416 4.5080 5.4028 -11.8635 3.9380 7.9256 -24.0416 4.5080 5.4028 -2.8518 -17.8514 57.0016 0.5258 10.5540 -24.8667 17.2478 -1.2165 29.8645 -17.3359 -5374.8597 -757.5246 -587.1015 -418.2049 517.7992 -152.2166 115.4049 182.4661 117.4355 -976.0322 -954.7172 -234.6331 111.7116 103.3493 -100.6824 0 -774.2489189 3.049E-9 2.642E-5 -8.8202471,2.9277904,5.8924567,-17.8743703,3.3516009,4.0168155 C01 [X(C8H9N3O4)] -0.5000952 -1.1606982 -0.2280835 @ 0.000067626 -0.000026324 -0.000063961 -0.000014039 -0.000019980 -0.000004223 -0.000025798 -0.000009319 0.000020416 0.000002065 -0.000004613 0.000022155 0.000025110 0.000014117 0.000013270 -0.000044078 0.000034026 -0.000059972 0.000025300 0.000021480 -0.000038104 -0.000096465 -0.000028936 0.000004006 0.000051715 -0.000009335 0.000083273 0.000019713 0.000020739 -0.000008014 -0.000015755 -0.000041612 0.000019270 -0.000032834 0.000021506 0.000026850 0.000013560 0.000014072 0.000012052 -0.000003728 -0.000002676 0.000003070 0.000006321 -0.000009771 -0.000031419 0.000002797 0.000006917 -0.000000915 -0.000005945 0.000003593 0.000005490 -0.000005498 0.000005767 0.000011206 0.000009882 0.000007622 -0.000005631 0.000012076 0.000008593 -0.000018924 0.000006843 -0.000009908 0.000000143 -0.000001731 0.000005513 0.000003468 0.000003864 -0.000000805 0.000005633 -0.000001003 -0.000000666 0.000000861 202.10329999999993 AuxInfo=1/0/N:14,13,11,10,15,12,8,9,6,5,7,4,2,3,1/E:(13,14)/CRV:1.2,2.2,3.3,4.3,8.3,9.2,13.1,14.1/rA:24OO1O1ONN2NCC3C3C3CC2C2CHHHHHHHHH/rB:;;;;;s2s3;s1s5;s5s6s7;s5;s6s10;s1;s12;s13;s4s14;s8;s8;s10;s11;s12;s12;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000146774 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H9N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.10329999999993 0 1 AuxInfo=1/0/N:14,13,11,10,15,12,8,9,6,5,7,4,2,3,1/E:(13,14)/CRV:1.2,2.2,3.3,4.3,8.3,9.2,13.1,14.1/rA:24OO1O1ONN2NCC3C3C3CC2C2CHHHHHHHHH/rB:;;;;;s2s3;s1s5;s5s6s7;s5;s6s10;s1;s12;s13;s4s14;s8;s8;s10;s11;s12;s12;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9360.inp" -scrdir="/scratch/" chk=000146774-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000114 0.000033 0.033090 0.011782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.802448e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.3748623815 168 396 168 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 24 24 24 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 0 202.10329999999993 AuxInfo=1/0/N:14,13,11,10,15,12,8,9,6,5,7,4,2,3,1/E:(13,14)/CRV:1.2,2.2,3.3,4.3,8.3,9.2,13.1,14.1/rA:24OO1O1ONN2NCC3C3C3CC2C2CHHHHHHHHH/rB:;;;;;s2s3;s1s5;s5s6s7;s5;s6s10;s1;s12;s13;s4s14;s8;s8;s10;s11;s12;s12;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.377449 0.000000 3.618401 2.288398 0.000000 5.610710 9.609670 8.049136 0.000000 2.443970 3.651604 2.854591 7.525915 0.000000 4.566663 2.810720 3.597682 8.838201 2.289908 0.000000 4.105365 1.281643 1.308020 8.590195 2.526641 2.461039 0.000000 1.442907 4.486815 2.912619 7.024152 1.496503 3.755304 3.228571 0.000000 3.566283 2.349338 2.355727 8.234139 1.406811 1.348115 1.449475 2.652702 0.000000 3.164940 4.557067 4.189306 7.749183 1.393813 2.293666 3.631688 2.535328 2.228023 0.000000 4.360526 4.148775 4.501459 8.548734 2.245782 1.389632 3.575960 3.684079 2.172684 1.404267 0.000000 1.496126 5.095973 3.240952 4.952978 3.114682 4.801326 3.914831 2.459878 3.759511 4.011811 4.909998 0.000000 2.403896 6.460089 4.623258 3.571896 4.426195 6.065508 5.326339 3.710066 5.138486 5.097584 6.029983 1.460306 0.000000 3.489803 7.632518 5.815480 2.473749 5.597415 7.190611 6.530471 4.868199 6.331325 6.145203 7.077199 2.694165 1.234062 0.000000 4.881548 9.050270 7.254800 1.474649 7.024247 8.571420 7.977460 6.290531 7.770826 7.471803 8.393751 4.166490 2.706574 1.472531 0.000000 2.128963 4.068361 2.208329 7.505140 2.109387 4.070859 2.846293 1.101642 2.786151 3.390927 4.331612 2.662378 3.996067 5.182626 6.623001 0.000000 2.025324 5.298858 3.863972 7.535594 2.106655 4.315477 4.098692 1.100890 3.382570 2.703879 3.988743 3.355535 4.411472 5.465716 6.807342 1.821997 0.000000 3.153140 5.608406 5.008877 7.527548 2.167968 3.360529 4.616536 2.784549 3.265454 1.087241 2.279039 4.253904 5.130777 6.062548 7.295848 3.805662 2.617973 0.000000 5.291071 4.962081 5.549336 9.099284 3.307311 2.162536 4.553731 4.701890 3.206360 2.247571 1.086875 5.854957 6.872040 7.845067 9.089678 5.400183 4.904085 2.806844 0.000000 2.136804 4.480493 3.023098 5.189733 2.855505 4.073735 3.403780 2.772844 3.194132 3.658887 4.288604 1.109263 2.118872 3.244520 4.658103 3.035462 3.774269 4.093508 5.188704 0.000000 2.134751 4.808441 2.691821 5.654797 3.464197 5.108430 3.674379 2.659029 3.905115 4.610419 5.448686 1.108244 2.129642 3.260687 4.678293 2.384481 3.591142 4.971177 6.466504 1.792708 0.000000 5.114829 9.714722 7.815858 2.048674 7.411461 9.137704 8.576638 6.533748 8.303102 7.814040 8.855919 4.672154 3.256041 2.120228 1.103133 6.901804 6.890610 7.507190 9.549264 5.321046 5.169455 0.000000 5.560640 9.330306 7.504127 2.137726 7.666330 9.155362 8.321455 6.906036 8.294952 8.246258 9.118677 4.645651 3.246885 2.118459 1.110957 7.086677 7.500874 8.166347 9.859761 5.125133 4.944998 1.791232 0.000000 5.625562 9.132460 7.731342 0.991229 7.312619 8.407673 8.194320 6.975645 7.875414 7.538293 8.199562 4.805496 3.541417 2.624322 2.024317 7.436581 7.596575 7.430434 8.724950 4.841610 5.517535 2.878066 2.475564 0.000000 C8H9N3O4 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 0 202.10329999999993 AuxInfo=1/0/N:14,13,11,10,15,12,8,9,6,5,7,4,2,3,1/E:(13,14)/CRV:1.2,2.2,3.3,4.3,8.3,9.2,13.1,14.1/rA:24OO1O1ONN2NCC3C3C3CC2C2CHHHHHHHHH/rB:;;;;;s2s3;s1s5;s5s6s7;s5;s6s10;s1;s12;s13;s4s14;s8;s8;s10;s11;s12;s12;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0480486 0.2375205 0.2199758 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= 5886 NPrTT= 30723 LenC2= 5121 LenP2D= 17185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.90D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -773.880548715490 -773.858563663943 0.021985051548 -773.959760856071 -0.101197192128 -771.313286671109 2.646474184962 -774.116112112087 -2.802825440978 -774.003958978394 0.112153133693 -774.104152203380 -0.100193224986 -774.218466820237 -0.114314616857 -774.241860186933 -0.023393366697 -774.248411586474 -0.006551399540 -774.248850031508 -0.000438445034 -774.248895813902 -0.000045782394 -774.248898874855 -0.000003060954 -774.248931373457 -0.000032498601 -774.248927479122 0.000003894334 -774.248931528148 -0.000004049026 -774.248931700541 -0.000000172393 -774.248931737069 -0.000000036528 -774.248931748354 -0.000000011285 -774.248931749691 -0.000000001337 -774.248931749757 -0.000000000066 -774.248931749765 -0.000000000008 -774.248931750 22 7.709021419424e+02 -3.663938758755e+03 1.192412822681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289524. IVT= 105898 IEndB= 105898 NGot= 2818572288 MDV= 2717696085 LenX= 2717696085 LenY= 2717667420 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190927. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.29D-15 1.33D-09 XBig12= 4.14D+02 1.18D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.29D-15 1.33D-09 XBig12= 5.15D+02 7.37D+00. 72 vectors produced by pass 2 Test12= 8.29D-15 1.33D-09 XBig12= 1.67D+00 1.53D-01. 72 vectors produced by pass 3 Test12= 8.29D-15 1.33D-09 XBig12= 1.11D-03 3.61D-03. 59 vectors produced by pass 4 Test12= 8.29D-15 1.33D-09 XBig12= 2.72D-07 5.85D-05. 12 vectors produced by pass 5 Test12= 8.29D-15 1.33D-09 XBig12= 3.56D-11 6.20D-07. 3 vectors produced by pass 6 Test12= 8.29D-15 1.33D-09 XBig12= 4.05D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 362 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.011 -2.677 128.786 -15.344 -0.862 90.835 308.566 -20.726 286.909 -69.408 -0.378 181.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT739.400S 2017-07-20T14:34:23.000+02:00 -18.81666 -18.81244 -18.80439 -18.77309 -14.23176 -14.11147 -14.03889 -10.03497 -10.02056 -9.98974 -9.98170 -9.98063 -9.96267 -9.93046 -9.92880 -1.12660 -0.99815 -0.96962 -0.96832 -0.93918 -0.85954 -0.77035 -0.73807 -0.70252 -0.67655 -0.65326 -0.62085 -0.59372 -0.54425 -0.51957 -0.49807 -0.49332 -0.48133 -0.47146 -0.46826 -0.45661 -0.44192 -0.43832 -0.42505 -0.42357 -0.41015 -0.40809 -0.39418 -0.31649 -0.30833 -0.29590 -0.28176 -0.27364 -0.26863 -0.26030 -0.25954 -0.25520 -0.24803 -0.24220 -0.23249 -0.15314 -0.05481 -0.03086 -0.02622 -0.01798 0.03710 0.05604 0.05871 0.06629 0.07273 0.08144 0.08765 0.09977 0.10221 0.11777 0.12431 0.13655 0.14451 0.15147 0.15748 0.16512 0.18293 0.19132 0.19756 0.20262 0.21398 0.22059 0.23257 0.25071 0.25558 0.26092 0.27020 0.27932 0.28291 0.29257 0.30233 0.30930 0.31885 0.32232 0.34458 0.35167 0.36123 0.37253 0.38483 0.39872 0.40566 0.42595 0.44290 0.48450 0.49232 0.49452 0.50377 0.51709 0.53058 0.55124 0.56702 0.59380 0.60963 0.63155 0.64749 0.65720 0.67579 0.70610 0.71437 0.73682 0.75178 0.76967 0.79327 0.80034 0.82067 0.82837 0.83211 0.85504 0.85857 0.88282 0.90482 0.92435 0.93117 0.95845 0.98166 0.99852 1.05164 1.07318 1.08645 1.10632 1.12217 1.15127 1.17737 1.19346 1.23827 1.26701 1.32192 1.38015 1.46010 1.55908 1.57083 1.68455 1.72678 22.31083 22.34522 22.38331 22.47207 22.54038 22.58487 22.61473 22.80282 31.29356 31.40569 31.49123 41.43733 41.45631 41.48750 41.53156 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 O O O O N N N C C C C C C C C H H H H H H H H H -0.226285 -0.153972 -0.245776 -0.425444 -0.147266 -0.023253 0.077673 -0.311584 0.191940 -0.108824 -0.283435 -0.335361 0.013140 0.000768 -0.388846 0.257527 0.242809 0.280939 0.269967 0.239224 0.255874 0.250719 0.225068 0.344397 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N N C C C C C C C C -0.226285 -0.153972 -0.245776 -0.081047 -0.147266 -0.023253 0.077673 0.188752 0.191940 0.172116 -0.013468 0.159737 0.013140 0.000768 0.086941 0.00000 -5.35517665e-01 8.31177313e-01 8.19504174e-01 1.64010970e+02 -2.67712993e+00 1.28786117e+02 -1.53437981e+01 -8.61549452e-01 9.08351555e+01 -9.4532 -4.3127 -0.0005 -0.0004 -0.0003 2.0928 16.5868 22.1927 30.6044 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 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 16.5595 22.1798 30.5941 52.5026 64.8310 91.1541 126.1692 146.8414 196.0841 216.8778 247.8924 266.6538 308.7836 323.0143 354.1130 411.5292 425.9306 460.5898 535.4868 565.3632 605.9064 630.2489 695.5928 704.9944 760.8330 778.8589 786.1844 837.5787 869.4072 883.4607 931.0587 968.6351 974.3599 1008.1273 1022.2798 1065.2617 1108.4922 1138.7074 1169.0592 1178.6425 1196.1140 1207.6819 1222.9771 1280.4588 1294.7962 1333.6882 1356.2794 1361.2625 1364.3382 1371.7925 1378.0623 1421.4113 1447.9408 1450.6822 1452.3611 1468.2704 2279.8849 2959.5053 2963.7933 3018.8763 3046.9683 3068.1094 3121.2377 3232.5669 3257.3159 3561.9062 5.8609 5.8296 4.6205 5.9807 4.7617 4.3523 3.7433 6.2676 5.5394 5.7522 2.3785 5.4770 4.2415 1.8162 2.8642 3.9410 5.8123 6.0262 6.2925 6.5981 5.7917 4.7670 9.8329 6.1255 9.6163 1.7914 2.2412 5.8599 1.4464 6.6712 4.1820 1.7632 1.8248 4.7126 2.6095 1.5990 2.9142 4.1184 1.4143 2.1809 1.1062 2.6163 1.9246 2.9316 1.2019 3.1365 2.8351 3.1442 2.1381 1.2190 1.7489 1.7099 1.5906 1.0794 1.1284 1.9743 11.7553 1.0686 1.0563 1.1038 1.0565 1.0918 1.1107 1.0925 1.1086 1.0665 0.0009 0.0017 0.0025 0.0097 0.0118 0.0213 0.0351 0.0796 0.1255 0.1594 0.0861 0.2294 0.2383 0.1116 0.2116 0.3932 0.6213 0.7532 1.0631 1.2426 1.2528 1.1156 2.8031 1.7938 3.2797 0.6403 0.8162 2.4221 0.6442 3.0678 2.1359 0.9747 1.0207 2.8219 1.6067 1.0691 2.1097 3.1463 1.1388 1.7851 0.9325 2.2482 1.6960 2.8320 1.1872 3.2870 3.0726 3.4328 2.3449 1.3516 1.9568 2.0354 1.9647 1.3384 1.4023 2.5077 36.0006 5.5143 5.4669 5.9271 5.7790 6.0553 6.3755 6.7263 6.9299 7.9722 1.9800 3.3575 3.4339 1.9776 4.5311 0.9573 1.8235 5.2015 9.4750 4.4449 45.1653 7.7501 3.1654 130.7279 23.2966 7.4717 2.1366 0.3573 10.2014 4.3270 24.2646 2.8669 20.9859 32.5919 27.1916 27.6739 39.8342 25.3061 2.0715 5.4467 121.0958 18.3924 2.2194 180.3994 102.5594 13.8598 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