Gaussian 09 GINC-KIMIK2076 CBGUSER 000076957 EM64L-G09RevD.01 9-Jun-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 182.11189999999993 0 1 AuxInfo=1/0/N:14,8,9,11,12,5,7,13,6,10,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,13.1/rA:27OO1ONCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s2s6;s8;s9;s3s11s12;s1;s5;s5;s6;s8;s9;s4;s4;s11;s12;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29914.inp" -scrdir="/scratch/" chk=000076957.chk nprocshared=4 mem=3GB #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 000076957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 14 14 14 10 14 10 13 27 6 20 21 6 7 15 16 10 17 8 9 11 18 12 19 13 22 13 23 24 25 26 1.3666 1.431 1.2245 1.3609 0.9727 1.464 1.0198 1.0187 1.5347 1.5106 1.0985 1.0995 1.5193 1.0963 1.3851 1.3853 1.3949 1.0862 1.3949 1.0861 1.3949 1.0867 1.395 1.0868 1.0932 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 6 6 20 6 6 6 7 7 15 4 4 4 5 5 10 5 5 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 3 3 11 1 1 1 24 24 25 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 27 20 21 21 7 15 16 15 16 16 5 10 17 10 17 17 8 9 9 11 18 18 12 19 19 2 6 6 13 22 22 13 23 23 11 12 12 24 25 26 25 26 26 115.5829 108.8928 109.5047 109.8306 105.7292 113.1059 110.6146 110.7884 108.1088 109.7992 104.003 109.5811 106.8947 109.028 111.0641 112.1493 107.9597 119.3022 119.2971 121.4007 119.2981 121.2217 119.48 119.3031 121.358 119.3377 125.6189 109.3517 125.0131 120.008 119.652 120.34 119.9981 119.2868 120.715 119.9795 120.0285 119.992 108.1182 110.2538 110.2417 108.7233 108.7198 110.7163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 27 27 20 20 20 21 21 21 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 4 4 5 5 17 17 5 5 9 9 5 5 8 8 7 7 18 18 7 7 19 19 8 8 22 22 9 9 23 23 1 1 1 1 1 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 14 14 14 13 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 6 24 25 26 11 12 5 10 17 5 10 17 4 10 17 4 10 17 4 10 17 8 9 8 9 8 9 1 2 1 2 1 2 11 18 11 18 12 19 12 19 13 22 13 22 13 23 13 23 3 12 3 12 3 11 3 11 -0.0019 -178.5916 179.9819 61.2482 -61.2955 -179.9944 -0.026 178.9286 -60.6259 55.8377 63.2412 -176.3134 -59.8498 -79.6549 162.4703 41.5708 158.9093 41.0345 -79.865 44.1168 -73.758 165.3425 -90.0028 89.9997 32.8348 -147.1626 145.684 -34.3135 175.3196 -3.2806 -65.1874 116.2123 58.1492 -120.4511 -179.9855 0.1611 0.0119 -179.8414 179.9956 0.379 -0.0018 -179.6185 -0.0217 -179.9676 179.8343 -0.1116 0.0014 -179.9103 179.6259 -0.2858 179.9899 0.0214 -0.0646 179.9669 -179.9796 -0.0112 -0.0693 179.8991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5527 LenP2D= 18708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.56D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00411 0.00507 0.00541 0.01274 0.01598 0.01782 0.02145 0.02156 0.02157 0.02162 0.02166 0.02184 0.02206 0.02221 0.02231 0.02282 0.03951 0.04340 0.05000 0.05146 0.05764 0.06920 0.08851 0.10150 0.10757 0.12670 0.15446 0.15693 0.15815 0.15973 0.16000 0.16003 0.16016 0.16040 0.16108 0.16745 0.17109 0.18532 0.21083 0.21995 0.22541 0.23709 0.24176 0.24574 0.24970 0.25364 0.26819 0.28095 0.31682 0.31937 0.33248 0.33804 0.33917 0.34341 0.34368 0.34501 0.35197 0.35215 0.35231 0.35361 0.36360 0.40468 0.42365 0.43164 0.43725 0.44575 0.44940 0.46529 0.46710 0.47997 0.49254 0.52410 0.52853 0.88108 RFO step: Lambda=-8.58084417D-08. 1 2 3 0.00174440 0.00000141 0.00000000 0.00000060 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.63086 2.80448 2.36911 2.66218 1.86950 2.76035 1.93159 1.92463 2.97281 2.86883 2.08745 2.08791 2.89355 2.10955 2.68552 2.68031 2.66345 2.07338 2.66960 2.06960 2.67135 2.06750 2.67501 2.07557 2.07622 2.08423 2.08384 2.01849 1.93150 2.00837 2.02798 2.02919 1.94552 1.88911 1.86948 1.93228 1.93256 1.89272 1.95844 1.88938 1.97573 1.93667 1.85702 1.84377 2.10958 2.11386 2.05929 2.12183 2.08356 2.07775 2.11602 2.07621 2.09094 2.14755 1.94460 2.19091 2.08333 2.12346 2.07638 2.08680 2.09578 2.10059 2.03926 2.14483 2.09909 1.82768 1.92276 1.92353 1.94161 1.94212 1.90531 0.00114 -3.12376 -3.13145 1.06241 -1.04112 -3.13142 0.00561 -2.38749 -0.24438 1.79344 1.43882 -2.70125 -0.66344 -1.09509 3.07192 1.07461 3.05901 0.94284 -1.05447 1.02143 -1.09474 -3.09205 -1.60294 1.50557 0.50100 -2.67368 2.60088 -0.57380 -3.09183 0.06696 -0.93553 2.22326 1.07006 -2.05434 3.11023 -0.04183 0.00071 3.13185 -3.11053 0.02537 -0.00110 3.13480 -0.00033 3.13378 -3.13150 0.00261 0.00110 -3.13496 -3.13475 0.01237 3.13747 0.00032 0.00315 -3.13400 -3.13757 -0.00070 -0.00152 3.13535 0.00009 0.00001 -0.00010 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00005 0.00002 -0.00001 0.00005 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00007 -0.00016 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00027 -0.00001 0.00000 -0.00003 -0.00010 -0.00005 0.00002 -0.00007 0.00001 -0.00002 0.00007 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00020 -0.00002 0.00003 0.00016 -0.00014 -0.00011 0.00008 -0.00006 0.00013 0.00007 -0.00012 -0.00008 -0.00003 -0.00010 0.00006 -0.00005 0.00021 -0.00009 0.00002 0.00006 -0.00003 0.00002 0.00001 -0.00006 0.00006 0.00000 -0.00006 0.00007 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00007 -0.00006 0.00013 0.00019 0.00013 0.00015 0.00023 0.00006 -0.00007 -0.00005 0.00087 0.00088 0.00107 0.00088 0.00088 0.00107 0.00014 0.00019 -0.00006 -0.00001 0.00004 -0.00021 0.00013 0.00018 -0.00008 0.00043 0.00037 0.00055 0.00049 0.00053 0.00047 -0.00034 -0.00040 -0.00042 -0.00047 -0.00033 -0.00039 0.00006 -0.00002 0.00012 0.00004 -0.00007 -0.00025 -0.00013 -0.00031 0.00000 -0.00004 0.00008 0.00004 0.00003 0.00004 0.00021 0.00021 -0.00008 -0.00011 -0.00005 -0.00007 0.00006 0.00009 0.00006 0.00009 0.00017 -0.00001 -0.00007 -0.00008 -0.00001 0.00010 0.00001 -0.00002 -0.00009 0.00002 0.00004 0.00003 0.00006 -0.00010 0.00001 -0.00008 0.00001 -0.00002 0.00006 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00005 -0.00003 -0.00002 0.00014 0.00012 -0.00007 0.00009 -0.00013 -0.00003 0.00010 -0.00003 -0.00004 0.00008 -0.00009 0.00002 0.00034 -0.00031 -0.00018 -0.00001 0.00013 -0.00007 0.00002 0.00005 -0.00003 0.00005 -0.00001 -0.00003 0.00012 -0.00009 0.00007 -0.00025 0.00018 0.00003 -0.00007 0.00004 0.00004 -0.00005 0.00001 0.00007 -0.00001 -0.00005 0.00011 -0.00005 0.00010 -0.00012 -0.00010 0.00006 -0.00011 -0.00015 0.00032 0.00043 0.00032 -0.00009 -0.00014 0.00068 0.00071 0.00091 0.00088 0.00090 0.00111 -0.00133 -0.00165 -0.00171 -0.00133 -0.00166 -0.00171 -0.00127 -0.00159 -0.00165 0.00104 0.00109 0.00112 0.00117 0.00105 0.00110 -0.00089 -0.00093 -0.00075 -0.00079 -0.00079 -0.00083 -0.00005 0.00008 -0.00010 0.00003 0.00003 0.00000 0.00008 0.00005 0.00007 0.00017 -0.00007 0.00003 -0.00002 -0.00005 0.00001 -0.00002 -0.00006 -0.00001 -0.00016 -0.00011 0.00004 -0.00001 0.00007 0.00001 0.00038 0.00007 -0.00023 -0.00007 -0.00003 0.00009 0.00003 -0.00001 0.00018 0.00001 0.00004 0.00000 -0.00003 -0.00015 0.00003 -0.00016 0.00002 -0.00004 0.00013 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00006 -0.00003 -0.00003 -0.00006 0.00010 -0.00004 0.00024 -0.00027 -0.00014 0.00018 -0.00009 0.00010 0.00016 -0.00021 -0.00006 0.00031 -0.00040 -0.00012 -0.00007 0.00034 -0.00016 0.00004 0.00011 -0.00006 0.00006 0.00000 -0.00009 0.00018 -0.00009 0.00001 -0.00019 0.00018 0.00003 -0.00005 0.00003 0.00006 -0.00009 0.00003 0.00009 -0.00005 -0.00005 0.00008 -0.00002 0.00009 -0.00020 -0.00016 0.00019 0.00008 -0.00001 0.00047 0.00066 0.00038 -0.00016 -0.00019 0.00156 0.00159 0.00198 0.00176 0.00178 0.00217 -0.00119 -0.00146 -0.00177 -0.00134 -0.00161 -0.00193 -0.00114 -0.00141 -0.00173 0.00147 0.00146 0.00167 0.00166 0.00158 0.00156 -0.00124 -0.00133 -0.00118 -0.00127 -0.00112 -0.00121 0.00000 0.00006 0.00002 0.00007 -0.00004 -0.00024 -0.00006 -0.00026 0.00007 0.00013 0.00001 0.00008 0.00001 -0.00001 0.00021 0.00019 -0.00015 -0.00012 -0.00021 -0.00018 0.00011 0.00008 0.00013 0.00010 2.63124 2.80455 2.36887 2.66211 1.86947 2.76045 1.93162 1.92462 2.97299 2.86885 2.08749 2.08791 2.89351 2.10940 2.68555 2.68016 2.66346 2.07334 2.66973 2.06956 2.67137 2.06751 2.67498 2.07559 2.07627 2.08421 2.08381 2.01843 1.93160 2.00834 2.02822 2.02892 1.94538 1.88929 1.86939 1.93238 1.93272 1.89251 1.95838 1.88969 1.97533 1.93656 1.85695 1.84411 2.10942 2.11391 2.05940 2.12177 2.08362 2.07775 2.11593 2.07639 2.09085 2.14756 1.94441 2.19108 2.08336 2.12340 2.07640 2.08687 2.09569 2.10062 2.03935 2.14478 2.09905 1.82776 1.92274 1.92362 1.94141 1.94196 1.90550 0.00122 -3.12377 -3.13098 1.06307 -1.04074 -3.13157 0.00542 -2.38593 -0.24279 1.79541 1.44057 -2.69947 -0.66127 -1.09628 3.07046 1.07284 3.05767 0.94122 -1.05640 1.02029 -1.09616 -3.09378 -1.60146 1.50703 0.50268 -2.67202 2.60246 -0.57223 -3.09306 0.06564 -0.93671 2.22199 1.06894 -2.05555 3.11023 -0.04177 0.00073 3.13192 -3.11057 0.02513 -0.00116 3.13454 -0.00026 3.13391 -3.13149 0.00268 0.00111 -3.13497 -3.13454 0.01257 3.13732 0.00020 0.00295 -3.13417 -3.13746 -0.00062 -0.00139 3.13545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000018 0.006350 0.001745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.055756e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 14 14 14 10 14 10 13 27 6 20 21 6 7 15 16 10 17 8 9 11 18 12 19 13 22 13 23 24 25 26 1.3922 1.4841 1.2537 1.4088 0.9893 1.4607 1.0222 1.0185 1.5731 1.5181 1.1046 1.1049 1.5312 1.1163 1.4211 1.4184 1.4094 1.0972 1.4127 1.0952 1.4136 1.0941 1.4156 1.0983 1.0987 1.1029 1.1027 -DE/DX = 0.0001|-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|-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 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 10 13 6 6 20 6 6 6 7 7 15 4 4 4 5 5 10 5 5 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 3 3 11 1 1 1 24 24 25 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 27 20 21 21 7 15 16 15 16 16 5 10 17 10 17 17 8 9 9 11 18 18 12 19 19 2 6 6 13 22 22 13 23 23 11 12 12 24 25 26 25 26 26 115.6511 110.6666 115.0714 116.1946 116.2641 111.47 108.2381 107.1135 110.7114 110.7278 108.4448 112.2104 108.2535 113.2009 110.9632 106.3992 105.6401 120.8698 121.1154 117.9886 121.5719 119.3794 119.0461 121.2392 118.9578 119.8021 123.0453 111.4173 125.5297 119.366 121.6651 118.9675 119.5651 120.0793 120.3548 116.8409 122.8895 120.2691 104.7181 110.166 110.2101 111.2458 111.2753 109.1662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 27 27 20 20 20 21 21 21 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 4 4 5 5 17 17 5 5 9 9 5 5 8 8 7 7 18 18 7 7 19 19 8 8 22 22 9 9 23 1 1 1 1 1 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 14 14 14 13 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 6 24 25 26 11 12 5 10 17 5 10 17 4 10 17 4 10 17 4 10 17 8 9 8 9 8 9 1 2 1 2 1 2 11 18 11 18 12 19 12 19 13 22 13 22 13 23 13 23 3 12 3 12 3 11 3 0.0654 -178.978 -179.4188 60.8718 -59.6518 -179.4169 0.3213 -136.7932 -14.0017 102.7563 82.4382 -154.7703 -38.0123 -62.7441 176.0082 61.5707 175.2683 54.0206 -60.4169 58.5235 -62.7242 -177.1617 -91.8416 86.2626 28.7055 -153.1904 149.0196 -32.8762 -177.1486 3.8367 -53.602 127.3833 61.3099 -117.7048 178.2028 -2.3964 0.0408 179.4416 -178.2202 1.4536 -0.063 179.6109 -0.019 179.5521 -179.4218 0.1494 0.0633 -179.6198 -179.6079 0.709 179.7635 0.0181 0.1807 -179.5647 -179.7694 -0.0399 -0.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:14,8,9,11,12,5,7,13,6,10,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,13.1/rA:27OO1ONCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s2s6;s8;s9;s3s11s12;s1;s5;s5;s6;s8;s9;s4;s4;s11;s12;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305681 0.000000 8.033768 8.818691 0.000000 3.601936 2.677913 6.651066 0.000000 2.921129 3.466636 5.641861 2.450455 0.000000 2.356253 2.437690 6.401846 1.464026 1.534709 0.000000 4.157932 4.835394 4.131274 3.162210 1.510587 2.541016 0.000000 4.470296 5.665976 3.658397 4.244208 2.499708 3.352635 1.385133 0.000000 5.323295 5.544653 3.658748 3.384747 2.499744 3.352624 1.385251 2.415975 0.000000 1.366629 1.224475 7.836869 2.396747 2.517857 1.519283 3.852945 4.535792 4.757791 0.000000 5.832092 6.967167 2.386450 5.258044 3.781475 4.579548 2.399030 1.394906 2.789687 5.862802 0.000000 6.509058 6.868879 2.387051 4.592389 3.781594 4.579558 2.399226 2.789870 1.394944 6.036219 2.416022 0.000000 6.723562 7.488755 1.360910 5.402390 4.280951 5.083195 2.770364 2.416174 2.416099 6.504192 1.394939 1.394955 0.000000 1.430981 2.713788 9.431715 4.761184 4.249176 3.689159 5.549654 5.826876 6.705838 2.367345 7.187815 7.917150 8.125894 0.000000 2.519570 3.687054 6.073590 3.380002 1.098486 2.179247 2.126047 2.613493 3.327064 2.637552 3.979160 4.480380 4.738852 3.735310 0.000000 3.498409 3.534624 6.102605 2.599717 1.099506 2.182210 2.148480 3.339424 2.650132 2.890892 4.499027 4.014177 4.766933 4.654878 1.732077 0.000000 2.582244 3.115547 6.115605 2.095693 2.196819 1.096338 2.703051 3.120062 3.604217 2.130112 4.239176 4.607178 4.869938 3.931943 2.678077 3.094344 0.000000 3.942479 5.526153 4.531993 4.592201 2.715404 3.422572 2.158293 1.086215 3.403808 4.322209 2.148701 3.876050 3.396957 5.201869 2.435997 3.673896 3.082919 0.000000 5.520838 5.307437 4.531035 3.073300 2.717754 3.428376 2.159718 3.404574 1.086097 4.733572 3.875720 2.147112 3.395824 6.837250 3.673888 2.477735 3.919091 4.308325 0.000000 3.825563 2.610061 7.330644 1.019776 3.342345 2.044573 4.040605 4.984995 4.279605 2.590580 5.962885 5.387046 6.135236 4.836825 4.170184 3.570504 2.356554 5.244162 3.989355 0.000000 4.376271 3.692558 5.873191 1.018738 2.676232 2.047713 2.870293 3.960917 2.763971 3.298458 4.756849 3.818107 4.698123 5.634334 3.727245 2.867009 2.385581 4.514446 2.464298 1.625126 0.000000 6.353473 7.721347 2.634929 6.175199 4.649193 5.379032 3.383248 2.150922 3.876349 6.564701 1.086676 3.403101 2.158268 7.641790 4.675474 5.437974 4.907358 2.467067 4.962392 6.815104 5.714735 0.000000 7.430150 7.558400 2.642360 5.138771 4.645572 5.375653 3.381028 3.876564 2.147108 6.835231 3.405657 1.086757 2.162305 8.829948 5.420245 4.708372 5.464468 4.962764 2.458711 5.895493 4.275817 4.308264 0.000000 2.053235 3.784722 9.637050 5.627028 4.777548 4.407379 5.944729 5.990517 7.205008 3.276444 7.306686 8.331539 8.375732 1.093208 4.070824 5.279318 4.500628 5.207192 7.465347 5.751259 6.426497 7.621071 9.305139 0.000000 2.080596 2.714602 10.006997 4.932245 4.915997 4.045234 6.186083 6.485394 7.281261 2.667448 7.811955 8.484307 8.717163 1.094143 4.572559 5.346709 4.166478 5.891099 7.369345 4.777372 5.837178 8.262218 9.366299 1.777684 0.000000 2.080422 2.715102 9.877303 4.986128 4.435875 4.060867 5.855749 6.295031 6.924836 2.667595 7.685411 8.209298 8.541060 1.094109 3.914601 4.587907 4.551753 5.755807 6.929038 5.143801 5.909863 8.216774 9.070816 1.777618 1.800322 0.000000 8.577780 9.146074 0.972719 6.826442 6.027809 6.772513 4.540766 4.327866 3.779782 8.246523 3.187746 2.391286 1.911946 9.992022 6.574370 6.356744 6.571555 5.287994 4.474814 7.506812 5.973291 3.578859 2.218689 10.276995 10.549113 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0.71936 0.72603 0.75439 0.77130 0.79503 0.83847 0.84579 0.87150 0.88079 0.90457 0.91380 0.92456 0.95531 0.97636 0.98383 1.01869 1.03937 1.04265 1.04938 1.05381 1.06869 1.09609 1.11084 1.12881 1.16477 1.17781 1.19923 1.30084 1.34474 1.41424 1.45470 1.53539 1.67287 1.72403 1.73246 22.29332 22.43916 22.51142 22.53118 22.57853 22.61844 22.65715 22.69503 22.71209 22.80652 31.49750 41.51250 41.52280 41.54523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80984 -18.79433 -18.75910 -13.97122 -10.02148 -9.96571 -9.94845 -9.93923 -9.90594 -9.90419 -9.90366 -9.90286 -9.90108 -9.89508 -1.03031 -0.99465 -0.94891 -0.82397 -0.79000 -0.71346 -0.68937 -0.68717 -0.64207 -0.59106 -0.56974 -0.53912 -0.51044 -0.50460 -0.46838 -0.45102 -0.44237 -0.42734 -0.42382 -0.40949 -0.39874 -0.38919 -0.38310 -0.37483 -0.36913 -0.35827 -0.34245 -0.33530 -0.31668 -0.30686 -0.30353 -0.29425 -0.29061 -0.26189 -0.23420 -0.22684 -0.19630 -0.18174 -0.04326 -0.03835 -0.01895 0.03604 0.05627 0.06949 0.08156 0.09844 0.10443 0.11875 0.13592 0.13781 0.14275 0.14917 0.16202 0.16402 0.17004 0.17600 0.18209 0.19036 0.19357 0.19888 0.22065 0.22717 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13231 0.85935 0.94792 0.87003 1.11149 1.08216 1.26217 0.28093 0.23007 0.46505 1.13250 0.85917 0.97757 0.83830 1.18879 1.19254 1.01196 0.29596 0.33810 0.36614 1.13223 0.85950 0.94686 0.88092 1.03608 1.14889 1.30151 0.25730 0.33822 0.50996 1.15943 0.83090 0.84647 0.82373 0.97994 0.95180 1.12412 0.18388 0.22238 0.43422 1.17420 0.81410 0.72168 0.70046 0.86985 0.95383 0.87792 0.08004 0.26393 0.14325 1.17431 0.81401 0.73593 0.58923 0.87718 0.82311 0.92059 0.11271 -0.01068 0.16861 1.17431 0.81395 0.75430 0.35747 0.90601 0.91571 0.80225 -0.14624 -0.21872 0.15423 1.17435 0.81401 0.75258 0.53146 0.92493 0.93005 0.78195 0.11736 0.14745 0.22319 1.17434 0.81401 0.75242 0.52517 0.91955 0.93290 0.78769 0.05936 0.19174 0.23953 1.17457 0.81386 0.80755 0.21022 0.93653 0.80029 0.73069 0.05584 0.08422 0.17987 1.17430 0.81410 0.74908 0.52149 0.92059 0.92091 0.80794 0.06072 0.15114 0.24135 1.17428 0.81409 0.74454 0.52809 0.93168 0.90469 0.82319 0.16629 0.09900 0.25474 1.17438 0.81402 0.77843 0.26645 0.78317 0.96270 0.82289 -0.00994 -0.06677 0.16575 1.17427 0.81434 0.75079 0.65743 0.73304 0.95478 0.98071 0.06477 0.19470 0.19630 0.51453 0.25500 0.51172 0.24415 0.51814 0.22748 0.51967 0.22623 0.51967 0.21887 0.50914 0.22169 0.51077 0.21534 0.51558 0.23266 0.51933 0.25962 0.51625 0.24847 0.51436 0.24635 0.51421 0.24397 0.49368 0.15256 1.0217 -0.8190 -0.8353 1.5532 -79.2158 -79.9180 -81.3242 22.8449 2.8512 -2.9157 0.9369 0.2347 -1.1715 22.8449 2.8512 -2.9157 29.5486 -14.5010 -2.5630 19.6872 -7.1538 6.2351 -14.4680 6.9879 -7.7065 8.2642 -3943.4328 -668.7736 -197.3901 509.7790 42.0425 14.9096 -9.4665 7.2120 -5.8032 -780.5820 -745.2754 -139.1521 -23.7530 7.5267 -19.3214 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 0 182.11189999999993 AuxInfo=1/0/N:14,8,9,11,12,5,7,13,6,10,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,13.1/rA:27OO1ONCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s2s6;s8;s9;s3s11s12;s1;s5;s5;s6;s8;s9;s4;s4;s11;s12;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326673 0.000000 8.399351 8.907426 0.000000 3.664831 2.743094 6.461834 0.000000 2.889754 3.603579 5.771779 2.519077 0.000000 2.416529 2.479389 6.490382 1.460717 1.573146 0.000000 4.284299 4.905378 4.254291 3.043417 1.518121 2.554942 0.000000 4.840944 5.858429 3.699881 4.110222 2.556983 3.422815 1.421114 0.000000 5.393329 5.529040 3.754577 3.245400 2.557708 3.373013 1.418359 2.433759 0.000000 1.392193 1.253677 7.988026 2.424748 2.557919 1.531200 3.903204 4.733651 4.750520 0.000000 6.232540 7.120192 2.404428 5.070000 3.859997 4.646601 2.470517 1.409435 2.825153 6.048552 0.000000 6.675428 6.851059 2.480760 4.392657 3.860520 4.610312 2.466928 2.818316 1.412692 6.063144 2.453447 0.000000 7.027469 7.547275 1.408766 5.182442 4.364531 5.130866 2.846782 2.436988 2.443947 6.612683 1.413616 1.415552 0.000000 1.484066 2.733365 9.875967 4.859553 4.290076 3.789810 5.733345 6.293098 6.800771 2.435046 7.690917 8.116584 8.500999 0.000000 2.491628 3.911665 6.243339 3.444322 1.104631 2.186940 2.170497 2.702470 3.429361 2.732587 4.095246 4.611594 4.871269 3.834209 0.000000 3.232718 3.575161 6.271219 2.730793 1.104876 2.172207 2.170888 3.417284 2.723140 2.785499 4.605679 4.113145 4.877485 4.433948 1.792557 0.000000 2.641157 3.126265 6.319398 2.159786 2.170849 1.116326 2.770418 3.175022 3.768902 2.124242 4.344334 4.799344 5.032361 4.028809 2.475697 3.069222 0.000000 4.426374 5.817029 4.569096 4.511499 2.760605 3.518360 2.180197 1.097185 3.430489 4.606317 2.166085 3.915446 3.427266 5.811716 2.489145 3.738972 3.067923 0.000000 5.438081 5.198222 4.649844 2.985208 2.754513 3.418141 2.171486 3.426231 1.095185 4.625456 3.920325 2.175552 3.436671 6.746312 3.755919 2.521780 4.080916 4.335724 0.000000 3.825804 2.269632 7.428069 1.022152 3.337177 2.108047 4.041413 5.111440 4.195077 2.447938 6.085075 5.332890 6.175055 4.779407 4.170723 3.385023 2.788427 5.444833 3.784068 0.000000 4.477030 3.696572 5.790333 1.018470 2.980070 2.117634 2.998272 3.910899 2.974477 3.326500 4.633425 3.868631 4.610469 5.743806 3.944765 3.339613 2.435823 4.451090 2.865798 1.733035 0.000000 6.866807 7.937780 2.596935 5.998784 4.747079 5.475756 3.468282 2.191460 3.919056 6.819908 1.094076 3.436722 2.166424 8.290690 4.810283 5.562575 5.013208 2.516628 5.014228 6.998767 5.543573 0.000000 7.554737 7.492513 2.745685 4.953013 4.737725 5.409991 3.458676 3.916644 2.181146 6.829469 3.449985 1.098344 2.186677 8.966001 5.566528 4.819759 5.691142 5.013764 2.507522 5.800149 4.376076 4.342935 0.000000 2.058659 3.797784 10.151012 5.695759 4.729117 4.473777 6.103191 6.478163 7.285748 3.311884 7.868612 8.552691 8.803110 1.098686 4.038452 4.947628 4.573423 5.849166 7.343455 5.736394 6.527156 8.363218 9.463959 0.000000 2.132478 2.727059 10.396995 5.057420 4.960119 4.138836 6.346831 6.875469 7.381616 2.732734 8.237925 8.670003 9.043857 1.102929 4.621431 5.183214 4.242583 6.390515 7.317945 4.819152 5.901284 8.812703 9.503724 1.817081 0.000000 2.132874 2.710399 10.272533 5.032619 4.527179 4.145236 6.036918 6.783148 6.961683 2.724514 8.185351 8.336919 8.872212 1.102719 4.185861 4.396289 4.635987 6.424371 6.748970 4.854428 5.999240 8.874732 9.105922 1.817227 1.797508 0.000000 8.950189 9.256421 0.989298 6.706575 6.224834 6.920087 4.724185 4.419312 3.941062 8.424733 3.244127 2.540252 1.986726 10.422779 6.810522 6.594830 6.860568 5.373736 4.666512 7.628317 5.998250 3.568339 2.382560 10.766396 10.941841 10.745110 0.000000 1.9633993 0.2713387 0.2499137 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5499 LenP2D= 18525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.53D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.114352288648 -668.103227322030 0.011124966618 -668.307302305283 -0.204074983253 -668.261639838266 0.045662467017 -668.400898121186 -0.139258282920 -668.414432021050 -0.013533899864 -668.414975847379 -0.000543826329 -668.415184726983 -0.000208879604 -668.415190506793 -0.000005779810 -668.415245301511 -0.000054794718 -668.415244772811 0.000000528701 -668.415245545617 -0.000000772806 -668.415245572236 -0.000000026620 -668.415245595995 -0.000000023759 -668.415245598340 -0.000000002345 -668.415245598419 -0.000000000078 -668.415245598441 -0.000000000022 -668.415245598 17 6.662330865416e+02 -3.291218789299e+03 1.092114502987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.01969901e-01 -3.22226396e-01 -3.28638803e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014642996 -0.015022973 -0.001100227 -0.032438362 0.017849685 0.002382766 0.026122778 -0.017818986 -0.010397484 0.004973153 0.011022272 -0.005524856 0.004239983 -0.012944014 0.010215191 -0.006072949 0.011546508 0.005426442 -0.038110686 0.006359802 0.010204683 0.011275944 -0.010451495 -0.006581254 0.012938677 0.011302857 -0.000041787 0.031616701 -0.001573210 -0.005383535 0.003054512 -0.017646581 -0.006216535 -0.001842106 0.012826721 0.003525093 -0.014447719 0.003567463 0.003816836 -0.019895361 -0.012335271 0.003793518 -0.004073697 -0.005402832 -0.003763073 -0.004279573 0.008357697 -0.002560977 0.004088936 -0.016898564 -0.003054070 -0.004473016 -0.004101169 0.000290523 -0.004186698 0.004345289 0.003152115 -0.012157204 0.007159308 -0.002366586 0.013021107 0.003161275 0.003947308 0.005280115 -0.003428696 -0.001811096 0.006383280 0.006023542 0.000561407 0.004385890 -0.004873126 -0.000365110 -0.006253106 0.003946864 -0.002424777 -0.005555046 0.004119512 0.003545036 0.011761453 0.010908122 0.000730449 0.038110686 0.010900625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.436363891050 -668.436370012949 -0.000006121899 -668.436368536026 0.000001476923 -668.436370202161 -0.000001666136 -668.436370246285 -0.000000044124 -668.436370249555 -0.000000003269 -668.436370249660 -0.000000000105 -668.436370249669 -0.000000000009 -668.436370249680 -0.000000000012 -668.436370250 9 6.652305190475e+02 -3.263417030623e+03 1.078989103223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814692 -18.790863 -18.768081 -13.968401 -10.032170 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 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0.51156 0.24032 0.51345 0.26956 0.51299 0.25265 0.50978 0.24744 0.50971 0.24595 0.48537 0.16279 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.266917 -0.244668 -0.436549 -0.646967 -0.559624 -0.152868 0.482426 -0.392566 -0.370727 0.212588 -0.346960 -0.393212 0.277218 -0.499170 0.232209 0.220168 0.244797 0.235770 0.258424 0.316131 0.292047 0.248127 0.216984 0.234367 0.242785 0.244340 0.351847 0.00000 -1.66293822e-01 -9.88156472e-02 -1.76963741e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4227 -0.2512 -0.0450 0.4937 -75.2809 -78.0200 -82.9030 19.6623 -0.1864 -0.1604 3.4538 0.7146 -4.1683 19.6623 -0.1864 -0.1604 -13.6606 -3.5288 3.1761 16.6260 1.9034 26.7316 -13.1378 4.5676 -3.6725 5.9882 -4057.9085 -585.5188 -233.4324 491.9155 14.4339 -40.7303 6.5031 3.7685 12.4302 -775.2800 -806.5857 -133.3293 6.4871 -4.9462 -21.5598 0 -668.4363702 4.795E-9 3.455E-5 2.5677923,0.5312737,-3.099066,14.6184337,-0.1385831,-0.119281 C01 [X(C10H13N1O3)] -0.1662938 -0.0988156 -0.0176964 @ -0.000013720 -0.000068872 0.000010955 0.000068361 -0.000074672 0.000023037 -0.000037741 0.000031394 0.000026228 0.000050350 -0.000017811 -0.000034548 -0.000022291 -0.000000335 -0.000037248 -0.000017487 -0.000036260 0.000050137 0.000072343 0.000056488 -0.000008354 -0.000037510 -0.000035189 -0.000010007 -0.000104273 -0.000032554 0.000034383 -0.000070343 0.000140610 -0.000045742 -0.000000370 0.000010045 0.000005648 0.000042254 -0.000015573 -0.000015959 0.000064140 -0.000010802 -0.000023939 0.000006587 0.000039260 -0.000001543 -0.000003599 -0.000003292 0.000043212 -0.000008450 -0.000003132 0.000004533 0.000019218 0.000041625 -0.000001259 0.000008417 0.000006697 -0.000002000 0.000016753 0.000003911 -0.000008249 0.000001581 0.000005478 -0.000005171 -0.000021775 0.000023736 -0.000000494 -0.000004449 -0.000003363 -0.000007628 -0.000001677 0.000009780 0.000001653 -0.000019354 -0.000015750 0.000006971 0.000004640 -0.000022472 0.000000485 -0.000000762 -0.000018820 0.000004820 0.000009157 -0.000010124 -0.000009921 182.11189999999993 AuxInfo=1/0/N:14,8,9,11,12,5,7,13,6,10,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,13.1/rA:27OO1ONCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s2s6;s8;s9;s3s11s12;s1;s5;s5;s6;s8;s9;s4;s4;s11;s12;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000076957 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:14,8,9,11,12,5,7,13,6,10,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,13.1/rA:27OO1ONCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s2s6;s8;s9;s3s11s12;s1;s5;s5;s6;s8;s9;s4;s4;s11;s12;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6128.inp" -scrdir="/scratch/" chk=000076957-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000076957 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000046 0.039033 0.011447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.663678e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.7610521332 166 388 166 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:14,8,9,11,12,5,7,13,6,10,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,13.1/rA:27OO1ONCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s2s6;s8;s9;s3s11s12;s1;s5;s5;s6;s8;s9;s4;s4;s11;s12;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326672 0.000000 8.399351 8.907426 0.000000 3.664831 2.743094 6.461834 0.000000 2.889753 3.603578 5.771779 2.519077 0.000000 2.416529 2.479389 6.490382 1.460716 1.573146 0.000000 4.284298 4.905378 4.254292 3.043417 1.518121 2.554942 0.000000 4.840944 5.858430 3.699881 4.110222 2.556984 3.422815 1.421115 0.000000 5.393329 5.529040 3.754577 3.245400 2.557708 3.373013 1.418359 2.433759 0.000000 1.392192 1.253677 7.988026 2.424748 2.557918 1.531201 3.903204 4.733651 4.750520 0.000000 6.232540 7.120192 2.404428 5.070000 3.859997 4.646601 2.470517 1.409434 2.825153 6.048552 0.000000 6.675428 6.851059 2.480760 4.392657 3.860521 4.610312 2.466929 2.818316 1.412693 6.063144 2.453447 0.000000 7.027469 7.547274 1.408767 5.182442 4.364531 5.130865 2.846782 2.436986 2.443947 6.612683 1.413615 1.415552 0.000000 1.484067 2.733365 9.875967 4.859553 4.290076 3.789810 5.733345 6.293099 6.800770 2.435046 7.690917 8.116584 8.500998 0.000000 2.491628 3.911664 6.243340 3.444322 1.104632 2.186941 2.170497 2.702471 3.429361 2.732586 4.095247 4.611594 4.871269 3.834209 0.000000 3.232718 3.575161 6.271219 2.730794 1.104876 2.172208 2.170888 3.417285 2.723140 2.785499 4.605679 4.113146 4.877485 4.433948 1.792557 0.000000 2.641157 3.126264 6.319399 2.159786 2.170849 1.116326 2.770418 3.175021 3.768902 2.124242 4.344334 4.799344 5.032361 4.028809 2.475697 3.069222 0.000000 4.426374 5.817028 4.569097 4.511499 2.760605 3.518361 2.180198 1.097186 3.430489 4.606317 2.166086 3.915447 3.427266 5.811716 2.489145 3.738972 3.067923 0.000000 5.438081 5.198222 4.649844 2.985208 2.754513 3.418141 2.171486 3.426231 1.095185 4.625456 3.920325 2.175552 3.436671 6.746313 3.755920 2.521781 4.080916 4.335725 0.000000 3.825803 2.269632 7.428069 1.022153 3.337177 2.108046 4.041413 5.111440 4.195077 2.447938 6.085074 5.332890 6.175054 4.779406 4.170722 3.385023 2.788427 5.444833 3.784068 0.000000 4.477029 3.696572 5.790333 1.018470 2.980069 2.117634 2.998272 3.910898 2.974477 3.326500 4.633425 3.868631 4.610469 5.743806 3.944765 3.339613 2.435823 4.451090 2.865798 1.733035 0.000000 6.866807 7.937780 2.596935 5.998784 4.747079 5.475756 3.468283 2.191459 3.919057 6.819908 1.094076 3.436723 2.166424 8.290691 4.810284 5.562575 5.013207 2.516628 5.014228 6.998767 5.543573 0.000000 7.554737 7.492513 2.745684 4.953013 4.737725 5.409991 3.458676 3.916644 2.181147 6.829470 3.449984 1.098344 2.186677 8.966001 5.566529 4.819759 5.691142 5.013764 2.507522 5.800150 4.376076 4.342935 0.000000 2.058659 3.797784 10.151012 5.695758 4.729117 4.473777 6.103190 6.478163 7.285748 3.311884 7.868611 8.552691 8.803109 1.098687 4.038452 4.947628 4.573423 5.849166 7.343455 5.736394 6.527155 8.363218 9.463959 0.000000 2.132478 2.727059 10.396995 5.057420 4.960118 4.138836 6.346831 6.875469 7.381615 2.732734 8.237925 8.670004 9.043856 1.102928 4.621431 5.183214 4.242583 6.390515 7.317945 4.819151 5.901283 8.812703 9.503724 1.817081 0.000000 2.132874 2.710399 10.272533 5.032619 4.527178 4.145236 6.036918 6.783149 6.961683 2.724514 8.185351 8.336919 8.872211 1.102719 4.185860 4.396289 4.635987 6.424370 6.748970 4.854427 5.999239 8.874732 9.105922 1.817227 1.797508 0.000000 8.950188 9.256420 0.989298 6.706575 6.224834 6.920086 4.724185 4.419311 3.941062 8.424732 3.244127 2.540251 1.986726 10.422779 6.810522 6.594830 6.860568 5.373737 4.666511 7.628317 5.998249 3.568339 2.382558 10.766395 10.941840 10.745110 0.000000 C10H13NO3 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 0 182.11189999999993 AuxInfo=1/0/N:14,8,9,11,12,5,7,13,6,10,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,13.1/rA:27OO1ONCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s2s6;s8;s9;s3s11s12;s1;s5;s5;s6;s8;s9;s4;s4;s11;s12;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9633995 0.2713387 0.2499137 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5499 LenP2D= 18525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.53D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.149671784331 -668.115722409213 0.033949375119 -668.325147485315 -0.209425076102 -668.225377945002 0.099769540312 -668.410852947502 -0.185475002500 -668.435307888845 -0.024454941343 -668.436157153031 -0.000849264185 -668.436364600672 -0.000207447641 -668.436378461690 -0.000013861018 -668.436381116635 -0.000002654945 -668.436351139118 0.000029977517 -668.436351191810 -0.000000052692 -668.436351230289 -0.000000038478 -668.436351292107 -0.000000061819 -668.436351302268 -0.000000010161 -668.436351303201 -0.000000000933 -668.436351303236 -0.000000000035 -668.436351303229 0.000000000008 -668.436351303 18 6.652306605343e+02 -3.263417319776e+03 1.078989255805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407297. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.06D-15 1.19D-09 XBig12= 2.90D+02 9.49D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 9.39D+01 2.72D+00. 81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 3.19D-01 5.50D-02. 81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 1.08D-04 8.75D-04. 55 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 1.21D-08 1.65D-05. 4 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 1.09D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 4.80D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 385 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.522 5.837 118.989 -8.743 10.913 76.448 289.815 -0.184 242.226 -24.602 36.166 128.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1152.600S 2017-06-10T00:17:34.000+02:00 -18.81469 -18.79086 -18.76807 -13.96840 -10.03217 -9.96585 -9.95619 -9.95014 -9.90798 -9.90716 -9.90482 -9.90346 -9.90190 -9.89757 -1.01575 -0.96760 -0.93761 -0.80811 -0.77383 -0.70421 -0.67999 -0.67673 -0.63701 -0.58610 -0.55832 -0.52889 -0.50601 -0.49053 -0.47609 -0.44199 -0.43512 -0.41985 -0.41589 -0.40776 -0.39888 -0.38583 -0.37464 -0.36934 -0.36308 -0.35251 -0.34103 -0.32923 -0.32155 -0.30740 -0.30313 -0.28973 -0.28096 -0.26460 -0.23608 -0.22666 -0.19270 -0.17430 -0.05264 -0.03798 -0.02295 0.03307 0.03512 0.07690 0.08458 0.09528 0.10067 0.11141 0.12796 0.13756 0.14227 0.15090 0.15679 0.16327 0.16650 0.16792 0.17646 0.18533 0.18943 0.19360 0.20571 0.22444 0.23042 0.23756 0.24570 0.25839 0.28133 0.28686 0.29447 0.30927 0.31553 0.31912 0.33045 0.33529 0.34839 0.36053 0.36471 0.37039 0.37490 0.38109 0.40005 0.40164 0.41498 0.41788 0.43142 0.43955 0.44404 0.45888 0.47653 0.49117 0.49994 0.51197 0.52933 0.53566 0.57241 0.59019 0.61859 0.63583 0.64948 0.66324 0.67356 0.69211 0.70299 0.72927 0.73403 0.75473 0.77801 0.79887 0.81753 0.82412 0.84887 0.86535 0.90352 0.90639 0.91787 0.94388 0.96740 0.99156 1.01665 1.03204 1.03620 1.04278 1.05576 1.06190 1.07637 1.09815 1.12846 1.16674 1.17370 1.22808 1.30440 1.34009 1.38540 1.44331 1.49692 1.64660 1.71279 1.71763 22.29155 22.41755 22.49982 22.52959 22.57706 22.60919 22.64440 22.67987 22.70188 22.78130 31.49109 41.49795 41.51988 41.53296 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.266899 -0.244680 -0.436554 -0.646966 -0.559459 -0.152897 0.482617 -0.392657 -0.370855 0.212593 -0.346916 -0.393244 0.277180 -0.499237 0.232187 0.220120 0.244786 0.235788 0.258411 0.316126 0.292035 0.248121 0.216999 0.234391 0.242797 0.244361 0.351852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.266899 -0.244680 -0.084701 -0.038805 -0.107153 0.091890 0.482617 -0.156869 -0.112444 0.212593 -0.098795 -0.176245 0.277180 0.222311 0.00000 -1.69466032e-01 -9.10667088e-02 -2.67634669e-02 1.80521794e+02 5.83663994e+00 1.18988941e+02 -8.74312576e+00 1.09126098e+01 7.64475162e+01 -16.2718 -5.7207 -0.0006 -0.0005 0.0003 2.4756 26.3317 42.1619 56.7195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1675 42.1289 56.7015 61.6836 103.4637 116.0239 173.4304 179.5004 211.2927 257.7982 288.3225 337.5068 347.0479 353.2042 397.0828 411.8767 414.7555 449.9007 484.6340 502.7775 534.3860 615.3517 636.3368 686.8743 721.2261 765.6632 802.6865 818.3591 826.0045 854.0882 884.0337 933.9562 946.5802 958.9999 992.6690 1005.1692 1096.1033 1111.1268 1113.1751 1143.7383 1148.8056 1159.3822 1170.2598 1178.6989 1197.6706 1217.6061 1245.1790 1273.3220 1301.7352 1321.1087 1359.5882 1391.0955 1423.7760 1425.5630 1453.0000 1462.7218 1464.2965 1503.1120 1590.5365 1596.5568 1625.0843 1645.5469 2895.9002 3006.3691 3008.8182 3076.9076 3109.0037 3111.1449 3122.0097 3151.7510 3152.4233 3168.9989 3504.3041 3581.9402 3651.8249 4.1523 4.7063 5.0387 4.2571 1.1360 3.4588 4.5165 4.9688 1.2486 3.3812 3.0717 4.7064 3.5696 1.2093 3.9821 2.8879 3.3438 2.1527 2.9537 1.9238 2.9276 3.4876 6.5412 5.5472 3.7590 4.9233 1.7093 2.3953 2.1434 2.7202 2.5615 1.3895 4.7183 1.3740 2.6757 2.7676 1.5920 1.8148 1.2715 1.3827 1.5400 1.8197 1.6644 1.1288 1.5984 2.2624 2.9137 1.4817 1.2744 1.2643 1.6536 5.9416 1.2107 2.7001 1.0500 1.0985 1.0587 2.7798 1.5284 6.2308 6.4060 2.8625 1.0808 1.0295 1.0590 1.1039 1.1047 1.0892 1.0898 1.1050 1.0947 1.0951 1.0459 1.0659 1.0997 0.0017 0.0049 0.0095 0.0095 0.0072 0.0274 0.0800 0.0943 0.0328 0.1324 0.1504 0.3159 0.2533 0.0889 0.3699 0.2886 0.3389 0.2567 0.4087 0.2865 0.4926 0.7781 1.5606 1.5420 1.1520 1.7005 0.6489 0.9451 0.8616 1.1691 1.1794 0.7141 2.4909 0.7445 1.5534 1.6475 1.1269 1.3201 0.9283 1.0657 1.1975 1.4411 1.3430 0.9240 1.3508 1.9762 2.6617 1.4155 1.2723 1.3001 1.8009 6.7744 1.4460 3.2330 1.3061 1.3847 1.3374 3.7004 2.2780 9.3576 9.9675 4.5669 5.3404 5.4822 5.6484 6.1577 6.2912 6.2115 6.2587 6.4671 6.4099 6.4797 7.5671 8.0579 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