Gaussian 09 GINC-KIMIK2110 CBGUSER 000003331 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,8,7,16,17,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NNCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s8;s11;s12;s13s14;s1s3s5;s2s4s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9467.inp" -scrdir="/scratch/" chk=000003331.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 000003331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 9 16 10 17 16 17 16 28 29 17 30 31 8 9 10 18 11 12 19 20 21 22 13 23 14 24 15 25 15 26 27 1.4237 1.3679 1.4234 1.3679 1.2264 1.2265 1.373 1.0145 1.0144 1.373 1.0144 1.0144 1.5241 1.5368 1.536 1.0995 1.3788 1.379 1.0969 1.0975 1.0985 1.095 1.3949 1.0828 1.3949 1.0858 1.3948 1.0862 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 10 16 16 28 17 17 30 8 8 8 9 9 10 7 7 11 1 1 1 7 7 19 2 2 2 7 7 21 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 17 28 29 29 30 31 31 9 10 18 10 18 18 11 12 12 7 19 20 19 20 20 7 21 22 21 22 22 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 3 5 5 4 6 6 116.0297 116.0412 121.3678 121.4014 117.2307 121.3733 121.3981 117.2286 111.8108 111.2492 106.896 110.4951 108.6989 107.4969 118.8472 118.8263 122.3265 110.6711 108.6321 109.161 109.4793 110.2606 108.591 109.6273 107.4622 111.1903 108.0579 113.7244 106.4978 118.8458 123.9152 117.2084 118.8332 121.6965 119.4703 119.9942 120.0467 119.9575 119.9984 120.002 119.9996 120.0018 120.0075 119.9905 124.9967 110.7063 124.297 124.987 110.7205 124.2925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 16 16 16 9 9 17 17 17 10 10 28 28 29 29 30 30 31 31 9 9 10 10 18 18 8 8 8 10 10 10 18 18 18 8 8 8 9 9 9 18 18 18 7 7 12 12 7 7 11 11 8 8 23 23 8 8 24 24 11 11 25 25 12 12 26 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 16 16 10 10 10 17 17 16 16 16 16 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 19 20 3 5 7 21 22 4 6 1 3 1 3 2 4 2 4 11 12 11 12 11 12 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 -179.9991 -59.7784 58.4724 0.0016 -179.9981 179.9887 62.7833 -53.3997 0.0154 179.9967 0.0343 -179.9654 179.9933 -0.0065 -0.0183 179.9632 -179.9857 -0.0042 -90.0176 90.0052 34.0556 -145.9216 151.137 -28.8402 -62.2476 178.0393 58.6306 173.2574 53.5442 -65.8644 55.5232 -64.1899 176.4014 61.8187 178.6499 -63.3451 -173.3658 -56.5346 61.4704 -54.896 61.9352 179.9401 -179.9823 2.0889 -0.0059 -177.9347 179.9842 -0.0422 0.0078 179.9814 0.0038 -179.5442 178.0712 -1.4768 -0.0075 179.955 -179.9818 -0.0192 -0.0038 -179.8975 179.5447 -0.3491 0.0057 179.8994 -179.9569 -0.0631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7602 LenP2D= 24852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.26D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00164 0.00265 0.00318 0.01364 0.01819 0.02001 0.02040 0.02050 0.02055 0.02098 0.02116 0.02154 0.02157 0.02165 0.02177 0.02204 0.02265 0.02292 0.02341 0.04207 0.04879 0.05158 0.05325 0.05426 0.05528 0.05538 0.07028 0.07430 0.11262 0.11494 0.13389 0.13596 0.14924 0.15889 0.15985 0.16000 0.16001 0.16002 0.16010 0.16023 0.16089 0.16657 0.17887 0.21471 0.22002 0.22012 0.22048 0.23355 0.24220 0.24937 0.25002 0.25010 0.25043 0.25089 0.25661 0.28778 0.29681 0.31097 0.33823 0.33887 0.34022 0.34209 0.34597 0.35229 0.35263 0.35276 0.35368 0.35638 0.36591 0.41916 0.42440 0.43495 0.45233 0.45241 0.45252 0.45296 0.46442 0.46872 0.48816 0.49204 0.49887 0.50406 0.51320 0.52478 0.90270 0.92636 RFO step: Lambda=-1.58282185D-08. 1 2 3 0.00106283 0.00000144 0.00000000 0.00000101 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.79603 2.66457 2.79653 2.66473 2.37325 2.37320 2.60298 1.92180 1.91936 2.60299 1.92179 1.91939 2.89152 2.91287 2.91306 2.09136 2.68026 2.67494 2.09116 2.08866 2.09121 2.08867 2.66830 2.07450 2.67088 2.07260 2.67295 2.07099 2.67117 2.07132 2.07081 2.00476 2.00423 2.10219 2.07051 2.10978 2.10256 2.07023 2.10974 1.96392 1.96232 1.89609 1.89180 1.87254 1.87293 2.11281 2.10168 2.06870 1.85936 1.89849 1.90661 1.94562 1.96522 1.88737 1.85915 1.89857 1.90595 1.94626 1.96468 1.88803 2.10852 2.09669 2.07798 2.11065 2.08026 2.09227 2.09763 2.09134 2.09422 2.09595 2.09244 2.09479 2.08493 2.09871 2.09954 2.17130 1.90561 2.20627 2.17134 1.90588 2.20596 2.98901 -1.19484 0.86176 0.02908 -3.11508 -2.98991 1.19325 -0.86381 -0.02968 3.11439 0.03761 -3.10661 3.13937 -0.00485 -0.03719 3.10694 -3.14009 0.00404 -1.05928 2.08460 1.08284 -2.05646 -3.13006 0.01382 -1.12814 3.08636 0.96153 2.97379 0.90510 -1.21973 0.95639 -1.11230 3.04606 1.13481 -3.07936 -0.95359 -2.96617 -0.89715 1.22861 -0.94902 1.12000 -3.03742 -3.14015 0.00153 -0.00081 3.14088 3.13987 -0.00136 0.00051 -3.14072 0.00057 -3.14110 -3.14111 0.00040 0.00003 -3.14152 3.14125 -0.00030 -0.00002 -3.14157 -3.14153 0.00010 -0.00027 3.14128 3.14128 -0.00036 0.00004 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 0.00001 -0.00001 -0.00006 -0.00005 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00011 -0.00004 -0.00004 0.00001 0.00001 -0.00006 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00002 0.00003 0.00008 -0.00010 0.00002 0.00008 -0.00010 -0.00005 -0.00005 -0.00002 0.00015 0.00000 -0.00003 -0.00010 0.00006 0.00005 -0.00002 -0.00007 -0.00002 -0.00002 0.00008 0.00005 -0.00002 -0.00002 0.00002 -0.00004 0.00006 -0.00001 -0.00002 0.00006 -0.00004 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00001 -0.00218 -0.00226 -0.00225 0.00000 0.00003 0.00032 0.00039 0.00040 0.00001 -0.00006 -0.00003 0.00000 0.00011 0.00014 0.00001 -0.00005 0.00002 -0.00004 0.00018 0.00031 0.00030 0.00043 0.00023 0.00035 -0.00037 -0.00026 -0.00037 -0.00039 -0.00028 -0.00039 -0.00043 -0.00032 -0.00043 0.00004 -0.00001 -0.00001 0.00006 0.00000 0.00001 0.00011 0.00006 0.00006 0.00015 0.00022 0.00003 0.00009 -0.00014 -0.00012 -0.00001 0.00000 -0.00001 -0.00001 -0.00008 -0.00008 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00004 0.00008 0.00006 -0.00004 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00004 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00007 -0.00007 0.00004 0.00009 -0.00001 0.00002 0.00003 -0.00003 0.00004 -0.00002 -0.00005 0.00000 -0.00004 0.00005 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 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0.00016 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00005 -0.00002 0.00002 0.00001 -0.00001 0.00006 -0.00004 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00007 0.00001 0.00001 -0.00002 0.00001 -0.00242 -0.00248 -0.00256 -0.00005 0.00005 0.00028 0.00027 0.00033 0.00004 -0.00004 -0.00019 -0.00009 0.00033 0.00043 0.00003 -0.00006 0.00002 -0.00007 -0.00003 0.00002 0.00013 0.00018 0.00002 0.00007 -0.00040 -0.00023 -0.00042 -0.00041 -0.00024 -0.00043 -0.00048 -0.00031 -0.00050 0.00003 0.00005 0.00001 0.00005 0.00007 0.00004 0.00015 0.00017 0.00013 0.00008 0.00015 0.00003 0.00010 -0.00006 -0.00010 -0.00001 -0.00005 -0.00001 -0.00001 -0.00008 -0.00008 -0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00005 -0.00004 -0.00005 0.00005 0.00007 0.00005 0.00007 2.79618 2.66466 2.79650 2.66473 2.37320 2.37318 2.60298 1.92181 1.91936 2.60299 1.92179 1.91939 2.89160 2.91280 2.91303 2.09137 2.68029 2.67487 2.09117 2.08864 2.09122 2.08866 2.66828 2.07449 2.67093 2.07260 2.67298 2.07099 2.67113 2.07132 2.07081 2.00481 2.00427 2.10221 2.07059 2.10971 2.10257 2.07028 2.10967 1.96387 1.96225 1.89604 1.89199 1.87256 1.87290 2.11271 2.10174 2.06873 1.85935 1.89834 1.90652 1.94564 1.96539 1.88741 1.85915 1.89859 1.90594 1.94626 1.96473 1.88798 2.10849 2.09670 2.07799 2.11064 2.08031 2.09223 2.09763 2.09136 2.09419 2.09594 2.09243 2.09481 2.08493 2.09870 2.09955 2.17135 1.90554 2.20629 2.17135 1.90587 2.20597 2.98659 -1.19732 0.85920 0.02904 -3.11502 -2.98963 1.19352 -0.86348 -0.02964 3.11435 0.03742 -3.10670 3.13970 -0.00442 -0.03717 3.10689 -3.14008 0.00397 -1.05931 2.08462 1.08297 -2.05628 -3.13004 0.01389 -1.12854 3.08613 0.96111 2.97338 0.90486 -1.22016 0.95591 -1.11261 3.04556 1.13485 -3.07930 -0.95358 -2.96612 -0.89708 1.22865 -0.94887 1.12017 -3.03729 -3.14008 0.00168 -0.00078 3.14098 3.13981 -0.00145 0.00050 -3.14076 0.00056 -3.14111 -3.14119 0.00032 -0.00001 -3.14155 3.14126 -0.00029 -0.00005 3.14156 -3.14157 0.00005 -0.00022 3.14135 3.14132 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.007185 0.001063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.837580e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 9 16 10 17 16 17 16 28 29 17 30 31 8 9 10 18 11 12 19 20 21 22 13 23 14 24 15 25 15 26 27 1.4796 1.41 1.4799 1.4101 1.2559 1.2558 1.3774 1.017 1.0157 1.3774 1.017 1.0157 1.5301 1.5414 1.5415 1.1067 1.4183 1.4155 1.1066 1.1053 1.1066 1.1053 1.412 1.0978 1.4134 1.0968 1.4145 1.0959 1.4135 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 10 16 16 28 17 17 30 8 8 8 9 9 10 7 7 11 1 1 1 7 7 19 2 2 2 7 7 21 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 17 28 29 29 30 31 31 9 10 18 10 18 18 11 12 12 7 19 20 19 20 20 7 21 22 21 22 22 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 3 5 5 4 6 6 114.8645 114.834 120.4467 118.6317 120.8815 120.4677 118.6153 120.8792 112.5245 112.4329 108.6378 108.392 107.2889 107.311 121.055 120.4174 118.5275 106.5333 108.7752 109.2409 111.4759 112.5991 108.1382 106.5214 108.7802 109.2028 111.5123 112.5679 108.1763 120.8091 120.1314 119.0596 120.9315 119.19 119.8785 120.1854 119.8247 119.9899 120.089 119.8882 120.0228 119.4575 120.2475 120.295 124.4061 109.1836 126.4101 124.4086 109.199 126.3922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 16 16 16 9 9 17 17 17 10 10 28 28 29 29 30 30 31 31 9 9 10 10 18 18 8 8 8 10 10 10 18 18 18 8 8 8 9 9 9 18 18 18 7 7 12 12 7 7 11 11 8 8 23 23 8 8 24 24 11 11 25 25 12 12 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 9 16 16 10 10 10 17 17 16 16 16 16 17 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 19 20 3 5 7 21 22 4 6 1 3 1 3 2 4 2 4 11 12 11 12 11 12 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 171.2576 -68.4591 49.375 1.6663 -178.4807 -171.3093 68.3683 -49.4928 -1.7008 178.4415 2.1552 -177.9955 179.8729 -0.2778 -2.1311 178.0147 -179.9142 0.2316 -60.6923 119.4388 62.0424 -117.8266 -179.3392 0.7918 -64.6376 176.8354 55.0918 170.3855 51.8585 -69.8851 54.797 -63.73 174.5263 65.0201 -176.4341 -54.6367 -169.9489 -51.403 70.3944 -54.3747 64.1712 -174.0314 -179.9175 0.0878 -0.0462 179.9592 179.9013 -0.0777 0.0291 -179.9499 0.0327 -179.9719 -179.9726 0.0227 0.0015 -179.996 179.9804 -0.0171 -0.0013 180.0012 -179.9966 0.0059 -0.0156 179.9819 179.9818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:15,13,14,11,12,9,10,8,7,16,17,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NNCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s8;s11;s12;s13s14;s1s3s5;s2s4s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.843713 0.000000 2.302013 6.448143 0.000000 6.461228 2.302044 7.507409 0.000000 2.254860 7.087419 2.299275 8.679772 0.000000 7.086117 2.255111 8.669190 2.299363 9.318769 0.000000 2.435883 2.419548 4.228158 4.223690 4.682185 4.664723 0.000000 2.968259 2.933117 4.925376 4.900608 4.984039 4.939177 1.524052 0.000000 1.423715 3.770652 2.709973 5.132730 3.565571 6.016072 1.536824 2.534761 0.000000 3.780579 1.423441 5.123476 2.709981 6.023824 3.565590 1.535977 2.525622 2.524682 0.000000 3.978740 3.178185 5.575477 4.723332 5.914637 4.892463 2.500324 1.378821 3.333867 2.860684 0.000000 3.183209 3.915803 5.369935 6.078037 4.803826 5.743050 2.500213 1.379007 3.333611 3.729926 2.415851 0.000000 4.938897 4.306145 6.546581 5.821398 6.601809 5.680945 3.782208 2.388049 4.556555 4.217760 1.394915 2.789791 0.000000 4.323659 4.876000 6.372352 6.965751 5.628150 6.428046 3.782052 2.388038 4.556285 4.849543 2.789606 1.394896 2.415985 0.000000 5.081753 5.037792 6.900570 6.855182 6.475366 6.400306 4.281437 2.757386 5.058088 5.045398 2.415851 2.416069 1.394751 1.394962 0.000000 1.367888 6.074731 1.226352 7.476636 1.373008 8.324696 3.701342 4.236867 2.367982 4.887643 5.083767 4.427173 5.972070 5.423977 6.119869 0.000000 6.079643 1.367921 7.469434 1.226469 8.329294 1.373045 3.689306 4.202050 4.886145 2.367924 4.161245 5.230559 5.190838 6.081754 6.064628 7.238474 0.000000 2.647558 2.603406 4.628657 4.595972 4.743782 4.692232 1.099500 2.122655 2.157352 2.140939 3.329443 2.575312 4.475457 3.946634 4.719590 3.947839 3.904933 0.000000 2.056181 3.996304 2.672181 5.045008 3.891061 6.146843 2.165442 3.477235 1.096852 2.706781 4.260601 4.280329 5.554831 5.569906 6.106646 2.634938 4.954791 2.510289 0.000000 2.063294 4.143652 2.661368 5.218172 3.894394 6.329545 2.175886 2.776934 1.097498 2.818515 3.131109 3.748284 4.296230 4.764748 4.990654 2.633894 5.128598 3.071660 1.781895 0.000000 3.992013 2.042349 5.041046 2.699506 6.138726 3.885843 2.147518 3.460286 2.708323 1.098460 3.923346 4.561773 5.296946 5.785710 6.090789 4.949117 2.640069 2.455785 2.427199 3.128011 0.000000 4.178021 2.086145 5.200743 2.621428 6.356712 3.905824 2.216214 2.853111 2.832322 1.094994 2.690732 4.205913 4.015286 5.154819 5.078173 5.140467 2.629063 3.087018 3.084049 2.687889 1.757489 0.000000 4.371614 3.057392 5.633204 4.090330 6.372053 4.673111 2.753378 2.177050 3.433102 2.594500 1.082766 3.414457 2.121163 3.871109 3.377184 5.367785 3.778814 3.728939 4.204106 3.016664 3.602489 2.033923 0.000000 2.971737 4.284568 5.258644 6.514876 4.396575 6.127033 2.715661 2.157302 3.409526 4.084587 3.403322 1.085767 3.875524 2.148217 3.396405 4.195389 5.640116 2.381822 4.210650 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13222 0.85947 0.94167 0.86139 0.98201 1.25102 1.24570 0.13533 0.42385 0.42690 1.13223 0.85946 0.94250 0.86359 0.98456 1.25205 1.24031 0.13195 0.42326 0.41884 1.13246 0.85926 0.97127 0.83536 1.29106 1.05838 1.06083 0.44052 0.30677 0.30537 1.13245 0.85926 0.97100 0.83518 1.28772 1.05869 1.06458 0.43895 0.30613 0.30861 1.15905 0.83139 0.82256 0.70417 0.97172 1.09910 1.09383 0.19822 0.37299 0.36870 1.15905 0.83139 0.82265 0.70435 0.97436 1.09859 1.09172 0.20107 0.37296 0.36677 1.17424 0.81397 0.72045 0.63021 0.85557 0.87682 0.92510 0.03995 0.05332 0.19469 1.17433 0.81389 0.75794 0.34524 0.81582 0.90538 0.89826 0.07517 -0.16115 -0.17857 1.17432 0.81416 0.74402 0.60937 0.75986 0.93328 0.92643 0.02065 0.14924 0.15589 1.17430 0.81417 0.74112 0.62937 0.76829 0.93108 0.92443 0.03518 0.17274 0.15664 1.17430 0.81398 0.75116 0.52808 0.81362 0.93655 0.90393 0.21218 0.08594 0.16839 1.17433 0.81400 0.75379 0.52449 0.80942 0.93148 0.90525 0.22121 0.06568 0.22552 1.17438 0.81407 0.75484 0.51838 0.79670 0.92873 0.90000 0.21393 0.01051 0.15594 1.17438 0.81410 0.75526 0.51197 0.79820 0.93339 0.89366 0.21369 0.05389 0.09798 1.17438 0.81413 0.75510 0.51685 0.79996 0.94331 0.88433 0.18213 0.14569 0.03285 1.17445 0.81437 0.80135 0.10511 0.83127 0.83295 0.83603 0.10454 0.11286 0.11002 1.17445 0.81436 0.80158 0.10624 0.83042 0.83312 0.83721 0.10459 0.11301 0.10690 0.51600 0.24726 0.51753 0.25790 0.51570 0.25252 0.51807 0.24688 0.51775 0.25527 0.52327 0.24587 0.52086 0.23346 0.52138 0.24821 0.52154 0.24966 0.52077 0.24714 0.49105 0.18033 0.48902 0.17084 0.49054 0.17827 0.48911 0.17093 0.1399 -3.4709 3.7071 5.0803 -79.9398 -106.5652 -96.2210 -0.3338 2.9572 6.3966 14.3022 -12.3232 -1.9790 -0.3338 2.9572 6.3966 8.4123 -56.1510 2.9006 3.0662 -51.5340 97.2581 -5.7428 -16.2464 16.7093 -7.2756 -2741.0440 -1990.4843 -413.2079 9.0103 -41.5349 -6.7582 58.3010 6.7334 3.4718 -1262.8401 -756.5163 -419.4972 97.1349 26.1221 -2.0663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:15,13,14,11,12,9,10,8,7,16,17,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NNCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s8;s11;s12;s13s14;s1s3s5;s2s4s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.818544 0.000000 2.359365 6.522327 0.000000 6.522633 2.359447 7.673683 0.000000 2.271986 7.074654 2.351197 8.775915 0.000000 7.074951 2.272279 8.775917 2.350993 9.316143 0.000000 2.421413 2.421515 4.259964 4.259810 4.677656 4.678149 0.000000 2.964403 2.966793 4.868487 4.868041 4.929667 4.933314 1.530124 0.000000 1.479596 3.772958 2.759062 5.176694 3.627729 6.037638 1.541425 2.554273 0.000000 3.773585 1.479861 5.176689 2.758658 6.037902 3.627939 1.541525 2.552990 2.500343 0.000000 3.687826 3.710997 5.066590 5.088710 5.430149 5.461784 2.567489 1.418330 3.153634 3.163219 0.000000 3.603758 3.581803 5.767362 5.743025 5.259451 5.231204 2.556983 1.415518 3.643632 3.630650 2.435776 0.000000 4.744624 4.762137 6.085592 6.101504 6.159406 6.186906 3.867590 2.461072 4.471237 4.476282 1.412002 2.817722 0.000000 4.681065 4.663183 6.683272 6.659453 6.010440 5.984608 3.862326 2.461304 4.831921 4.820309 2.819576 1.413367 2.442387 0.000000 5.170211 5.169908 6.827342 6.821629 6.427932 6.428837 4.379743 2.849637 5.173419 5.169415 2.450076 2.449255 1.414464 1.413522 0.000000 1.410028 6.110948 1.255871 7.608171 1.377437 8.381904 3.723300 4.202033 2.435534 4.927420 4.633576 4.867507 5.585282 5.782843 6.103289 0.000000 6.111094 1.410114 7.608025 1.255844 8.381741 1.377442 3.723353 4.203585 4.927100 2.435418 4.660016 4.841793 5.605893 5.759329 6.100955 7.337545 0.000000 2.578925 2.575780 4.672571 4.671084 4.711769 4.708509 1.106699 2.156019 2.148190 2.148569 3.459026 2.606208 4.617060 4.018073 4.844587 3.954827 3.952216 0.000000 2.113696 4.009431 2.825422 5.146700 4.003128 6.202179 2.202161 3.518420 1.106594 2.694199 4.161754 4.562027 5.521544 5.831605 6.238392 2.765572 5.033034 2.528143 0.000000 2.118647 4.230274 2.592125 5.296916 3.909203 6.419350 2.215177 2.811150 1.105272 2.858191 2.875142 4.078325 4.154777 5.066170 5.102085 2.631483 5.228434 3.093835 1.791005 0.000000 4.011071 2.114009 5.143650 2.823476 6.204027 4.003012 2.202725 3.517657 2.691333 1.106618 4.166591 4.554113 5.523751 5.823873 6.235102 5.032986 2.764738 2.532087 2.410247 3.143457 0.000000 4.231161 2.118394 5.300808 2.592726 6.419415 3.908738 2.214880 2.805638 2.862142 1.105274 2.882293 4.060250 4.155219 5.047663 5.091207 5.230276 2.631393 3.093570 3.154667 2.783200 1.791457 0.000000 3.842452 3.881300 4.761701 4.806687 5.594978 5.647746 2.782297 2.186315 3.020819 3.041588 1.097780 3.436271 2.169024 3.917255 3.437838 4.605396 4.653146 3.841477 3.905658 2.420905 3.917052 2.447168 0.000000 3.684935 3.645591 6.008042 5.968655 5.287956 5.235461 2.749061 2.172774 3.867921 3.848344 3.429464 1.096775 3.914496 2.178295 3.441922 5.007300 4.962827 2.331301 4.620187 4.548294 4.608057 4.525329 4.343843 0.000000 5.519797 5.546347 6.536964 6.565984 6.796379 6.839584 4.742078 3.450428 5.181338 5.190987 2.175783 3.913628 1.095921 3.437157 2.179775 6.193403 6.227163 5.587819 6.203189 4.663320 6.208224 4.670085 2.490285 5.010402 0.000000 5.422079 5.394145 7.503857 7.468188 6.554622 6.510923 4.734009 3.450503 5.728233 5.712420 3.915658 2.177839 3.437693 1.096097 2.179426 6.507807 6.471006 4.692055 6.688578 6.057790 6.677925 6.034818 5.013351 2.505934 4.346017 0.000000 6.160640 6.160076 7.729323 7.722737 7.223802 7.224341 5.475567 3.945463 6.234549 6.230270 3.443821 3.443841 2.182459 2.182120 1.095825 7.007536 7.004673 5.918829 7.310600 6.109300 7.306951 6.097834 4.341273 4.348903 2.514265 2.514743 0.000000 2.399979 6.952571 3.243691 8.850400 1.016975 9.130046 4.625027 4.725769 3.875072 6.092149 5.377026 4.784073 5.998996 5.473737 6.046824 2.085968 8.317974 4.499406 4.358607 4.314613 6.349841 6.572446 5.736352 4.699725 6.734279 5.884417 6.808743 0.000000 3.218654 8.037102 2.612292 9.653868 1.015683 10.290413 5.632253 5.877437 4.477970 6.942433 6.263479 6.228199 6.932506 6.901852 7.233609 2.066330 9.319794 5.702782 4.763570 4.630384 7.058827 7.264229 6.353036 6.283662 7.477748 7.427012 7.967628 1.768099 0.000000 6.953369 2.400695 8.850999 3.243694 9.130552 1.016965 4.626274 4.731595 6.092343 3.875969 5.410478 4.756812 6.029656 5.449914 6.051589 8.318688 2.086177 4.495992 6.346750 6.574444 4.359529 4.314397 5.788161 4.644824 6.779827 5.841085 6.813432 8.837149 10.129191 0.000000 8.037286 3.218832 9.653677 2.611719 10.290308 1.015696 5.632584 5.880773 6.942062 4.477859 6.296033 6.199125 6.961337 6.874278 7.233981 9.319813 2.066176 5.699571 7.057301 7.263604 4.762718 4.629829 6.408557 6.230261 7.524387 7.380107 7.967567 10.128606 11.255720 1.768083 0.000000 0.5577709 0.2664965 0.2038274 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7581 LenP2D= 24719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.85D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -836.566045425212 -836.473100887648 0.092944537564 -836.818715555664 -0.345614668016 -836.852073768332 -0.033358212668 -836.946731114842 -0.094657346511 -836.953901869100 -0.007170754257 -836.954354898044 -0.000453028944 -836.954415692676 -0.000060794632 -836.954418088604 -0.000002395928 -836.954500571193 -0.000082482589 -836.954500560695 0.000000010498 -836.954500821239 -0.000000260543 -836.954500902474 -0.000000081235 -836.954500914608 -0.000000012135 -836.954500915221 -0.000000000613 -836.954500915256 -0.000000000035 -836.954500915257 0.000000000000 -836.954500915 17 8.341423549641e+02 -4.337857564468e+03 1.476856674729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153747. IVT= 138996 IEndB= 138996 NGot= 2818572288 MDV= 2624358742 LenX= 2624358742 LenY= 2624319097 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.50314932e-02 -1.36557196e+00 1.45846878e+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 25 26 27 28 29 30 31 8 8 8 8 7 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 1 -0.002028157 -0.024287878 0.025478745 0.002063257 -0.026118992 0.021021352 0.000678136 0.033040820 -0.033345302 -0.002264129 0.033407447 -0.033780322 0.006553438 -0.010429532 0.011703574 -0.005690091 -0.010264578 0.011708234 -0.003892104 -0.011169703 0.002460162 -0.000663779 0.045053354 0.006643237 -0.024281974 0.012580407 -0.011922191 0.026420900 0.024619975 -0.002201952 -0.004803465 -0.016825799 -0.019764213 0.007212393 -0.015546763 0.012421628 -0.004120404 -0.005464849 -0.010426728 0.006083655 -0.008410404 0.008805851 -0.000443790 -0.013759226 -0.002210592 0.021808378 -0.014322085 0.015353559 -0.021166014 -0.015336896 0.017018697 0.001139397 0.004262128 0.004773901 -0.000601919 0.008081004 -0.001909193 -0.000650319 0.001078413 -0.006729334 0.001078386 0.008273758 -0.002118564 -0.000224478 -0.001746927 -0.006042377 -0.003514515 0.007883524 -0.001938991 0.001850590 0.004957443 0.004309714 -0.002998839 -0.002736780 -0.005456636 0.002732085 -0.004797470 0.004302899 -0.000250298 -0.006837926 -0.001073030 -0.003777360 -0.002252590 0.001415604 -0.001671766 0.004655072 -0.004924042 0.004052934 -0.002349559 0.001350003 0.001369852 0.004764612 -0.004923694 0.045053354 0.013146436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -836.972708305588 -836.973038261371 -0.000329955783 -836.973039617948 -0.000001356576 -836.973087721217 -0.000048103270 -836.973079786244 0.000007934974 -836.973088461242 -0.000008674998 -836.973088759123 -0.000000297881 -836.973088804210 -0.000000045087 -836.973088805002 -0.000000000791 -836.973088805075 -0.000000000073 -836.973088805091 -0.000000000016 -836.973088805 11 8.330575272157e+02 -4.304458309729e+03 1.460979176045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153747. IVT= 138996 IEndB= 138996 NGot= 2818572288 MDV= 2624358742 LenX= 2624358742 LenY= 2624319097 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798701 -18.798673 -18.744324 -18.744319 -14.027639 -14.027616 -10.048210 -10.048206 -9.959049 -9.959029 -9.923496 -9.915604 -9.906530 -9.906436 -9.905698 -9.904946 -9.903847 -1.006014 -1.005533 -0.925726 -0.924600 -0.839561 -0.838729 -0.781310 -0.739355 -0.674114 -0.668205 -0.649049 -0.582780 -0.557187 -0.544465 -0.539265 -0.513610 -0.510018 -0.503443 -0.470386 -0.466049 -0.456070 -0.439879 -0.422506 -0.406840 -0.403879 -0.387427 -0.382464 -0.382173 -0.372265 -0.369138 -0.356603 -0.356451 -0.335213 -0.318020 -0.311227 -0.307604 -0.296167 -0.291607 -0.250897 -0.246429 -0.236741 -0.236369 -0.227415 -0.227093 -0.224859 -0.219692 -0.039330 -0.035832 -0.005384 -0.004579 0.024262 0.049136 0.070301 0.079470 0.089808 0.095444 0.096422 0.107569 0.109707 0.110089 0.130249 0.136360 0.143772 0.145544 0.148051 0.164659 0.166564 0.179177 0.180623 0.199446 0.207905 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41.528477 29.116145 29.116139 29.117844 29.117842 22.046173 22.046173 15.960092 15.960476 15.958369 15.958874 15.956015 15.955331 15.955834 15.955613 15.956336 15.954577 15.954877 2.421030 2.427179 2.754794 2.781011 2.066107 2.080772 1.497345 1.543744 1.600045 1.644282 1.771496 1.746910 1.514953 1.476896 1.833022 1.427665 1.508344 1.489481 1.063453 1.618903 1.750113 1.189874 1.318783 1.547641 1.356787 2.068867 2.353145 1.452263 1.223405 1.547883 1.574751 1.576058 1.537934 1.228127 1.651105 2.037578 1.431238 1.621799 2.243877 2.291588 1.961979 1.950819 2.108056 2.449563 1.422586 1.278804 1.406718 1.415377 2.415520 2.416166 2.065260 1.632292 1.579920 1.292827 1.758967 1.661574 1.146515 1.360951 1.280633 1.170429 1.207898 1.417794 2.431843 1.536584 1.680277 1.536625 2.336039 1.348913 1.621844 1.514121 1.340116 0.885196 1.587139 1.168007 1.719179 1.356948 1.926695 1.224380 1.368571 1.843263 1.450065 1.424230 1.422961 1.497788 1.608513 1.846521 1.415056 1.893628 1.448134 1.511622 1.594132 1.853137 1.681225 1.557719 1.916803 1.926374 1.807458 2.023589 1.753147 2.429119 2.163355 2.510278 2.353437 2.430851 1.825784 1.981652 2.256339 2.873027 2.221982 2.998005 2.426429 2.528330 1.946047 1.909992 2.269693 2.025190 2.221286 3.173547 2.233739 1.875299 2.559540 2.771405 2.671342 2.607475 2.366273 2.521615 2.725071 2.835033 2.865478 2.777226 2.843287 2.844073 2.769216 2.796219 2.833616 2.937294 2.989694 3.155734 3.050718 2.973344 2.779469 2.959871 2.713339 2.900255 3.030712 2.863415 2.831050 2.623088 2.797493 2.672517 2.803184 2.813760 3.017189 2.784772 3.053115 2.774441 3.484236 2.952254 3.319106 3.089123 5.086692 5.053667 5.245974 5.067325 57.405483 57.398142 57.394387 57.405388 57.406298 57.397451 57.400765 57.398296 57.390181 57.394619 57.382854 80.074297 80.074712 105.847595 105.847303 105.846962 105.846992 8.330575272157D+02 PT2892.200S 2017-04-12T17:19:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N 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 H -0.259548 -0.248751 -0.261291 -0.262574 -0.621741 -0.622897 -0.284334 0.553678 -0.287226 -0.347312 -0.388126 -0.425181 -0.267479 -0.246520 -0.248710 0.277043 0.278106 0.236744 0.224572 0.231778 0.235049 0.226980 0.230856 0.245678 0.230407 0.228799 0.232084 0.328619 0.340147 0.331190 0.339961 0.00000 -14.02762 -10.04821 -10.04821 -9.95905 -9.95903 -9.92350 -9.91560 -9.90653 -9.90644 -9.90570 -9.90495 -9.90385 -1.00601 -1.00553 -0.92573 -0.92460 -0.83956 -0.83873 -0.78131 -0.73935 -0.67411 -0.66821 -0.64905 -0.58278 -0.55719 -0.54446 -0.53927 -0.51361 -0.51002 -0.50344 -0.47039 -0.46605 -0.45607 -0.43988 -0.42251 -0.40684 -0.40388 -0.38743 -0.38246 -0.38217 -0.37227 -0.36914 -0.35660 -0.35645 -0.33521 -0.31802 -0.31123 -0.30760 -0.29617 -0.29161 -0.25090 -0.24643 -0.23674 -0.23637 -0.22741 -0.22709 -0.22486 -0.21969 -0.03933 -0.03583 -0.00538 -0.00458 0.02426 0.04914 0.07030 0.07947 0.08981 0.09544 0.09642 0.10757 0.10971 0.11009 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79870 -18.79867 -18.74432 -18.74432 -14.02764 -14.02762 -10.04821 -10.04821 -9.95905 -9.95903 -9.92350 -9.91560 -9.90653 -9.90644 -9.90570 -9.90495 -9.90385 -1.00601 -1.00553 -0.92573 -0.92460 -0.83956 -0.83873 -0.78131 -0.73935 -0.67411 -0.66821 -0.64905 -0.58278 -0.55719 -0.54446 -0.53927 -0.51361 -0.51002 -0.50344 -0.47039 -0.46605 -0.45607 -0.43988 -0.42251 -0.40684 -0.40388 -0.38743 -0.38246 -0.38217 -0.37227 -0.36914 -0.35660 -0.35645 -0.33521 -0.31802 -0.31123 -0.30760 -0.29617 -0.29161 -0.25090 -0.24643 -0.23674 -0.23637 -0.22741 -0.22709 -0.22486 -0.21969 -0.03933 -0.03583 -0.00538 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13237 0.85934 0.94880 0.88903 0.96309 1.25140 1.20965 0.16579 0.44845 0.42313 1.13237 0.85934 0.94882 0.88912 0.96875 1.25196 1.20329 0.16913 0.44875 0.41980 1.13252 0.85920 0.97421 0.84987 1.28449 1.05667 1.04206 0.44941 0.33974 0.29290 1.13252 0.85920 0.97422 0.84985 1.27660 1.05705 1.04959 0.44316 0.34070 0.29815 1.15906 0.83139 0.82289 0.70979 0.97167 1.11613 1.07058 0.19771 0.40487 0.33331 1.15906 0.83139 0.82288 0.70978 0.97751 1.11714 1.06373 0.20211 0.40648 0.32730 1.17426 0.81398 0.72082 0.64489 0.85393 0.86793 0.92645 0.04373 0.04030 0.21139 1.17441 0.81396 0.75736 0.38956 0.76461 0.89463 0.91840 0.18742 -0.16521 -0.32902 1.17442 0.81414 0.74331 0.64402 0.73851 0.92521 0.91770 0.03323 0.15502 0.14943 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C C H H H H H H H H H H H H H H -0.291065 -0.291333 -0.281082 -0.281041 -0.617400 -0.617392 -0.297682 0.593884 -0.294986 -0.293783 -0.410683 -0.439196 -0.243436 -0.232651 -0.245931 0.298938 0.299052 0.241283 0.223739 0.233201 0.223411 0.234032 0.225385 0.230959 0.224848 0.223821 0.227998 0.337783 0.340829 0.337657 0.340838 0.00000 1.08555905e-01 -1.29466958e+00 1.53727698e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2759 -3.2907 3.9074 5.1159 -83.6466 -103.6664 -95.2348 0.3988 -1.0045 5.6029 10.5360 -9.4838 -1.0522 0.3988 -1.0045 5.6029 23.1062 -46.8647 7.3815 0.9909 -51.0431 104.1146 -13.9176 -22.9015 15.2730 2.3699 -2781.7677 -1924.0846 -501.1892 20.7222 27.1469 -0.9140 45.6689 132.7663 7.5709 -1267.8898 -789.7369 -424.4018 97.1420 59.3721 -14.1071 0 -836.9730888 9.819E-9 1.651E-5 7.8332552,-7.050987,-0.7822682,0.2965232,-0.7468358,4.1656103 C01 [X(C11H14N2O4)] 0.1085559 -1.2946696 1.537277 @ 0.000017472 -0.000024584 0.000036398 0.000011153 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0.000002294 -0.000000257 0.000008837 -0.000001969 -0.000006114 0.000005751 0.000000735 -0.000003843 0.000011835 224.12869999999987 AuxInfo=1/0/N:15,13,14,11,12,9,10,8,7,16,17,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NNCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s8;s11;s12;s13s14;s1s3s5;s2s4s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000003331 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,8,7,16,17,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NNCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s8;s11;s12;s13s14;s1s3s5;s2s4s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26308.inp" -scrdir="/scratch/" chk=000003331-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 000003331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000027 0.085186 0.030819 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.563588e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1173.4485045554 198 464 198 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:15,13,14,11,12,9,10,8,7,16,17,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NNCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s8;s11;s12;s13s14;s1s3s5;s2s4s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.818543 0.000000 2.359366 6.522327 0.000000 6.522633 2.359447 7.673683 0.000000 2.271987 7.074654 2.351197 8.775916 0.000000 7.074950 2.272279 8.775917 2.350993 9.316144 0.000000 2.421412 2.421515 4.259963 4.259810 4.677656 4.678149 0.000000 2.964403 2.966794 4.868487 4.868042 4.929667 4.933315 1.530125 0.000000 1.479596 3.772958 2.759062 5.176695 3.627729 6.037639 1.541425 2.554273 0.000000 3.773585 1.479861 5.176689 2.758658 6.037903 3.627939 1.541525 2.552991 2.500344 0.000000 3.687826 3.710997 5.066590 5.088711 5.430149 5.461784 2.567490 1.418330 3.153634 3.163220 0.000000 3.603757 3.581803 5.767362 5.743026 5.259451 5.231205 2.556984 1.415518 3.643632 3.630651 2.435776 0.000000 4.744623 4.762137 6.085593 6.101504 6.159406 6.186906 3.867589 2.461071 4.471236 4.476282 1.412001 2.817721 0.000000 4.681064 4.663183 6.683272 6.659453 6.010440 5.984607 3.862326 2.461303 4.831920 4.820309 2.819576 1.413366 2.442386 0.000000 5.170211 5.169908 6.827342 6.821629 6.427932 6.428837 4.379743 2.849637 5.173419 5.169416 2.450076 2.449255 1.414464 1.413522 0.000000 1.410028 6.110947 1.255871 7.608171 1.377437 8.381904 3.723299 4.202032 2.435533 4.927420 4.633576 4.867507 5.585282 5.782843 6.103289 0.000000 6.111094 1.410114 7.608025 1.255845 8.381741 1.377442 3.723353 4.203586 4.927101 2.435418 4.660016 4.841793 5.605893 5.759328 6.100955 7.337544 0.000000 2.578924 2.575780 4.672571 4.671085 4.711769 4.708509 1.106699 2.156019 2.148191 2.148569 3.459027 2.606208 4.617059 4.018072 4.844587 3.954827 3.952215 0.000000 2.113696 4.009431 2.825421 5.146701 4.003129 6.202180 2.202161 3.518420 1.106595 2.694199 4.161754 4.562027 5.521544 5.831605 6.238392 2.765571 5.033034 2.528144 0.000000 2.118646 4.230273 2.592125 5.296916 3.909203 6.419350 2.215176 2.811150 1.105271 2.858191 2.875142 4.078325 4.154777 5.066169 5.102085 2.631482 5.228434 3.093835 1.791004 0.000000 4.011071 2.114009 5.143649 2.823476 6.204027 4.003012 2.202724 3.517657 2.691333 1.106617 4.166590 4.554113 5.523750 5.823872 6.235102 5.032985 2.764738 2.532087 2.410247 3.143457 0.000000 4.231161 2.118394 5.300808 2.592726 6.419415 3.908738 2.214881 2.805638 2.862143 1.105274 2.882293 4.060250 4.155218 5.047662 5.091207 5.230276 2.631393 3.093570 3.154668 2.783201 1.791457 0.000000 3.842452 3.881300 4.761702 4.806688 5.594978 5.647746 2.782296 2.186315 3.020819 3.041589 1.097780 3.436271 2.169023 3.917255 3.437838 4.605395 4.653146 3.841478 3.905659 2.420905 3.917051 2.447169 0.000000 3.684934 3.645592 6.008042 5.968656 5.287956 5.235462 2.749062 2.172774 3.867921 3.848344 3.429465 1.096775 3.914496 2.178295 3.441922 5.007300 4.962827 2.331301 4.620187 4.548294 4.608057 4.525329 4.343843 0.000000 5.519797 5.546347 6.536964 6.565985 6.796379 6.839584 4.742078 3.450428 5.181337 5.190987 2.175782 3.913628 1.095922 3.437157 2.179775 6.193403 6.227164 5.587819 6.203188 4.663320 6.208223 4.670085 2.490284 5.010403 0.000000 5.422079 5.394145 7.503858 7.468188 6.554622 6.510923 4.734010 3.450502 5.728233 5.712421 3.915658 2.177839 3.437693 1.096097 2.179426 6.507807 6.471006 4.692055 6.688579 6.057789 6.677925 6.034818 5.013350 2.505934 4.346017 0.000000 6.160639 6.160077 7.729323 7.722737 7.223802 7.224341 5.475568 3.945462 6.234549 6.230270 3.443821 3.443841 2.182460 2.182121 1.095826 7.007536 7.004673 5.918829 7.310600 6.109299 7.306951 6.097833 4.341273 4.348904 2.514265 2.514743 0.000000 2.399979 6.952571 3.243691 8.850400 1.016975 9.130046 4.625027 4.725768 3.875071 6.092149 5.377027 4.784073 5.998996 5.473737 6.046824 2.085969 8.317973 4.499406 4.358607 4.314612 6.349840 6.572447 5.736353 4.699725 6.734279 5.884418 6.808744 0.000000 3.218655 8.037102 2.612293 9.653868 1.015683 10.290413 5.632253 5.877437 4.477970 6.942434 6.263480 6.228199 6.932507 6.901852 7.233610 2.066331 9.319794 5.702782 4.763569 4.630384 7.058827 7.264230 6.353037 6.283662 7.477749 7.427013 7.967629 1.768100 0.000000 6.953369 2.400696 8.850999 3.243694 9.130553 1.016966 4.626275 4.731595 6.092344 3.875969 5.410478 4.756812 6.029655 5.449914 6.051589 8.318688 2.086177 4.495992 6.346751 6.574445 4.359529 4.314397 5.788161 4.644824 6.779827 5.841084 6.813432 8.837149 10.129192 0.000000 8.037285 3.218832 9.653677 2.611719 10.290308 1.015696 5.632584 5.880773 6.942062 4.477858 6.296033 6.199125 6.961336 6.874277 7.233980 9.319813 2.066175 5.699571 7.057301 7.263604 4.762718 4.629828 6.408556 6.230261 7.524386 7.380107 7.967566 10.128606 11.255720 1.768083 0.000000 C11H14N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:15,13,14,11,12,9,10,8,7,16,17,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:31OOO1O1NNCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s8;s11;s12;s13s14;s1s3s5;s2s4s6;s7;s9;s9;s10;s10;s11;s12;s13;s14;s15;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5577709 0.2664965 0.2038274 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= 8515 NPrTT= 43764 LenC2= 7581 LenP2D= 24719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.85D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -836.597659390983 -836.443214258129 0.154445132853 -836.824292427637 -0.381078169508 -836.874183468069 -0.049891040432 -836.949573819297 -0.075390351228 -836.971651770610 -0.022077951312 -836.972991858501 -0.001340087892 -836.973054590083 -0.000062731582 -836.973062972481 -0.000008382398 -836.973085918238 -0.000022945758 -836.973084351209 0.000001567029 -836.973086297378 -0.000001946169 -836.973086304620 -0.000000007241 -836.973086324042 -0.000000019423 -836.973086326135 -0.000000002092 -836.973086326195 -0.000000000061 -836.973086326178 0.000000000017 -836.973086326 17 8.330574945644e+02 -4.304458222342e+03 1.460979136896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154075. IVT= 139324 IEndB= 139324 NGot= 2818572288 MDV= 2624358414 LenX= 2624358414 LenY= 2624318769 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023967. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 2.34D+02 6.93D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 7.23D+01 1.64D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 5.18D-01 1.11D-01. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 2.07D-04 1.81D-03. 71 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 4.41D-08 2.16D-05. 5 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 2.87D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 8.58D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 451 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.124 -0.111 150.001 0.550 -12.962 128.652 183.783 -0.391 270.208 1.584 -46.315 277.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1385.800S 2017-04-12T17:22:12.000+02:00 -18.79870 -18.79867 -18.74432 -18.74432 -14.02764 -14.02761 -10.04821 -10.04820 -9.95905 -9.95903 -9.92350 -9.91561 -9.90653 -9.90644 -9.90570 -9.90495 -9.90385 -1.00601 -1.00553 -0.92572 -0.92460 -0.83956 -0.83873 -0.78131 -0.73936 -0.67412 -0.66821 -0.64905 -0.58278 -0.55719 -0.54447 -0.53926 -0.51361 -0.51002 -0.50344 -0.47039 -0.46605 -0.45607 -0.43988 -0.42251 -0.40684 -0.40388 -0.38743 -0.38246 -0.38217 -0.37227 -0.36914 -0.35660 -0.35645 -0.33521 -0.31802 -0.31123 -0.30760 -0.29617 -0.29161 -0.25090 -0.24643 -0.23674 -0.23637 -0.22741 -0.22709 -0.22486 -0.21969 -0.03933 -0.03584 -0.00538 -0.00458 0.02426 0.04914 0.07030 0.07947 0.08981 0.09544 0.09641 0.10757 0.10971 0.11009 0.13025 0.13636 0.14377 0.14554 0.14805 0.16466 0.16657 0.17917 0.18062 0.19944 0.20790 0.21487 0.22049 0.23090 0.23496 0.25278 0.25497 0.25685 0.26811 0.27241 0.27777 0.29094 0.29103 0.31012 0.31489 0.32865 0.33969 0.34406 0.35395 0.35938 0.36079 0.36307 0.37242 0.38074 0.39100 0.39448 0.40767 0.41739 0.41810 0.42678 0.43243 0.45538 0.46356 0.46625 0.47148 0.48796 0.49019 0.49815 0.50169 0.50956 0.54256 0.54803 0.56001 0.57121 0.59339 0.60159 0.61319 0.62522 0.64158 0.66952 0.68994 0.71851 0.72248 0.73315 0.73660 0.77092 0.79746 0.79877 0.82835 0.83150 0.85573 0.87592 0.88128 0.89012 0.89808 0.91560 0.91832 0.93127 0.93277 0.95928 0.97276 0.97662 1.01206 1.02127 1.03358 1.08079 1.09513 1.12423 1.13375 1.17126 1.18433 1.18877 1.21190 1.25867 1.27193 1.33853 1.35513 1.38508 1.42161 1.50169 1.64361 1.64490 1.71369 1.77037 22.31943 22.35277 22.36476 22.50036 22.55745 22.56617 22.57013 22.64885 22.67985 22.69069 22.78086 31.43758 31.44001 41.51335 41.51566 41.52837 41.52848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N 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 H -0.291074 -0.291344 -0.281114 -0.281046 -0.617401 -0.617408 -0.297609 0.593814 -0.295026 -0.293843 -0.410633 -0.439191 -0.243447 -0.232645 -0.245924 0.299012 0.299081 0.241267 0.223736 0.233209 0.223428 0.234044 0.225374 0.230962 0.224855 0.223817 0.228000 0.337778 0.340828 0.337659 0.340839 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 16 17 O O O O N N C C C C C C C C C C C -0.291074 -0.291344 -0.281114 -0.281046 0.061206 0.061090 -0.056341 0.593814 0.161919 0.163630 -0.185259 -0.208229 -0.018592 -0.008828 -0.017924 0.299012 0.299081 0.00000 -3.60397063e-03 1.30973885e+00 -1.52834917e+00 1.40123628e+02 -1.11299310e-01 1.50000810e+02 5.49859450e-01 -1.29620696e+01 1.28651903e+02 -13.0304 -5.2328 -0.0002 0.0004 0.0006 3.8973 11.5840 14.1478 32.2100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5568 14.0578 32.1280 33.8376 36.5768 59.4757 110.4380 149.3454 149.7798 175.3825 201.6321 209.6497 242.9417 248.1340 405.6678 419.5975 422.7727 452.8322 492.5595 494.2018 506.4459 515.9591 516.9945 550.7631 554.7997 614.9135 627.8614 639.7697 703.4342 704.6916 706.1506 743.7548 771.8232 820.5007 845.8103 850.5718 913.5143 929.2769 974.5298 989.9133 994.0850 1008.8314 1012.0123 1029.2918 1037.4551 1058.4032 1058.6612 1071.8629 1091.1549 1108.0770 1172.0590 1189.8738 1199.8979 1207.4716 1215.5264 1268.4758 1296.5808 1303.5093 1312.8288 1360.3210 1379.4292 1384.7135 1390.9486 1444.9147 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