Gaussian 09 GINC-KIMIK2155 CBGUSER 000155003 EM64L-G09RevD.01 31-Aug-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 178.12319999999994 0 1 AuxInfo=1/0/N:7,8,9,10,12,13,5,11,4,6,14,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.1/rA:29OO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6;s6;s2s3;s9;s10;s1s12s13;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4306.inp" -scrdir="/scratch/" chk=000155003.chk nprocshared=12 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 000155003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 29 11 4 8 11 5 7 15 6 16 17 9 10 18 19 20 21 22 23 12 24 13 25 26 14 27 14 28 1.361 0.9725 1.2259 1.4658 1.4473 1.3788 1.5397 1.5288 1.0978 1.51 1.0994 1.0962 1.3853 1.3856 1.0956 1.0946 1.0955 1.0939 1.0935 1.0932 1.3949 1.0862 1.3948 1.086 1.1002 1.395 1.0867 1.395 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 8 3 3 3 5 5 7 4 4 4 6 6 16 5 5 9 4 4 4 18 18 19 3 3 3 21 21 22 6 6 12 6 6 13 2 2 3 9 9 14 10 10 14 1 1 12 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 8 11 11 5 7 15 7 15 15 6 16 17 16 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 12 24 24 13 25 25 3 26 26 14 27 27 14 28 28 12 13 13 108.9046 116.9816 121.506 121.5124 109.5244 108.3415 108.5779 112.5284 109.9318 107.8403 113.6044 108.569 113.0201 107.454 109.3028 104.3273 119.3267 119.3196 121.3538 110.9752 112.5543 110.1883 107.833 107.7737 107.3233 108.8551 109.2519 111.1968 109.6025 108.9521 108.9648 119.3294 121.2475 119.4229 119.3267 121.3107 119.3623 127.9386 119.2583 112.7996 119.9971 119.2836 120.7193 119.9976 119.6627 120.3397 119.9775 120.0271 119.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 8 8 8 11 11 11 4 4 4 11 11 11 4 4 8 8 3 3 3 7 7 7 15 15 15 3 3 3 5 5 5 15 15 15 4 4 16 16 17 17 5 5 10 10 5 5 9 9 6 6 24 24 6 6 25 25 9 9 27 27 10 10 28 28 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 5 7 15 5 7 15 21 22 23 21 22 23 2 26 2 26 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 9 10 9 10 9 10 12 24 12 24 13 25 13 25 14 27 14 27 14 28 14 28 1 13 1 13 1 12 1 12 0.0255 179.9944 119.7648 -117.1537 -0.286 -60.24 62.8415 179.7092 60.7477 -58.908 -179.2169 -119.2475 121.0968 0.788 -179.9977 -0.6885 -0.0028 179.3064 -78.32 162.2013 46.9637 161.1129 41.6342 -73.6034 40.8994 -78.5793 166.1831 54.2877 -66.6671 173.5813 175.5326 54.5779 -65.1738 -63.0541 175.9911 56.2394 -90.0114 90.0008 30.1005 -149.8873 142.743 -37.2448 -179.985 0.1869 0.0026 -179.8255 179.9897 0.1849 0.0021 -179.8027 -0.0112 -179.9596 179.8202 -0.1282 0.0018 -179.9701 179.8104 -0.1615 179.9839 0.015 -0.0684 179.9627 -179.9792 -0.0103 -0.0075 179.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 6109 LenP2D= 20786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.27D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00273 0.00414 0.00690 0.00943 0.01218 0.01607 0.01959 0.02153 0.02156 0.02157 0.02166 0.02182 0.02206 0.02213 0.02226 0.02264 0.03972 0.04193 0.05001 0.05468 0.05511 0.05636 0.05902 0.07466 0.07496 0.07994 0.08723 0.12914 0.15195 0.15795 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16031 0.16168 0.16312 0.16578 0.17582 0.18457 0.21536 0.21649 0.22155 0.22441 0.24158 0.24475 0.24953 0.25231 0.25443 0.28300 0.30182 0.31210 0.33693 0.33868 0.33974 0.34184 0.34202 0.34242 0.34379 0.34398 0.34489 0.34699 0.35201 0.35225 0.35275 0.35425 0.37075 0.38660 0.42381 0.42909 0.45740 0.46893 0.48083 0.48619 0.49524 0.51038 0.52967 0.88100 RFO step: Lambda=-1.71681239D-07. 1 2 3 0.00231244 0.00000321 0.00000000 0.00000599 0.00000537 0.00000537 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.65884 1.86947 2.39444 2.82112 2.78603 2.60965 2.95709 2.92437 2.09063 2.87278 2.09276 2.09163 2.67903 2.68497 2.08622 2.08762 2.08848 2.09082 2.08862 2.08230 2.66948 2.07358 2.66262 2.07142 2.10275 2.67518 2.07510 2.67161 2.06706 1.93534 2.07472 2.11677 2.09091 1.95684 1.95769 1.83786 1.94461 1.87532 1.88494 1.98369 1.86974 1.89080 1.92127 1.93058 1.86287 2.10580 2.11843 2.05860 1.93151 1.95179 1.92220 1.88684 1.89176 1.87780 1.93187 1.93269 1.88327 1.90429 1.90553 1.90579 2.11924 2.08682 2.07709 2.11990 2.08714 2.07615 2.18982 2.12479 1.96857 2.08435 2.09679 2.10201 2.08611 2.11992 2.07715 2.14556 2.03946 2.09815 -0.00323 3.13276 1.90849 -2.17132 -0.12545 -1.19037 1.01301 3.05888 1.06143 -1.05282 -3.13769 -2.12224 2.04669 -0.03818 3.10998 -0.03328 0.01151 -3.13175 -1.07400 3.08303 1.07929 2.99872 0.87257 -1.13117 0.93725 -1.18890 3.09054 0.88446 -1.22030 2.97587 3.09446 0.98970 -1.09731 -1.13305 3.04537 0.95836 -1.54362 1.56863 0.55365 -2.61729 2.60815 -0.56279 3.10701 -0.04284 -0.00622 3.12712 -3.10528 0.03387 0.00773 -3.13630 0.00107 3.13439 -3.13230 0.00101 -0.00406 -3.14102 3.13995 0.00299 3.13860 0.00280 0.00531 -3.13049 -3.13748 -0.00133 -0.00040 3.13574 -0.00005 0.00003 0.00011 0.00008 0.00002 0.00003 -0.00007 -0.00003 0.00004 0.00003 -0.00002 0.00002 0.00007 0.00001 0.00000 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00005 0.00002 0.00001 0.00002 0.00002 0.00005 0.00002 0.00002 0.00000 0.00001 0.00005 -0.00007 0.00002 0.00002 -0.00005 0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 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 -0.00015 0.00003 0.00000 0.00014 0.00000 0.00012 -0.00020 -0.00008 0.00004 0.00010 -0.00010 0.00015 0.00010 0.00002 0.00002 0.00008 0.00003 0.00003 0.00004 0.00008 -0.00009 0.00001 0.00000 0.00006 0.00007 0.00003 0.00006 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00008 0.00009 0.00003 -0.00006 -0.00003 0.00007 -0.00011 0.00011 -0.00001 -0.00007 -0.00008 -0.00013 0.00019 0.00013 -0.00005 -0.00007 -0.00007 -0.00010 -0.00011 0.00008 0.00011 0.00011 -0.00014 0.00003 -0.00006 0.00006 0.00008 0.00004 0.00004 0.00004 -0.00008 0.00005 0.00000 -0.00005 -0.00004 0.00019 -0.00026 0.00002 0.00006 -0.00008 -0.00001 -0.00009 0.00010 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00139 -0.00134 -0.00149 -0.00053 -0.00048 -0.00063 -0.00053 -0.00052 -0.00055 -0.00137 -0.00136 -0.00139 -0.00105 -0.00123 -0.00018 -0.00037 0.00006 0.00009 -0.00009 -0.00003 0.00001 -0.00018 0.00008 0.00012 -0.00007 -0.00091 -0.00091 -0.00090 -0.00079 -0.00079 -0.00078 -0.00079 -0.00078 -0.00078 0.00129 0.00140 0.00130 0.00140 0.00141 0.00151 0.00001 0.00016 -0.00009 0.00006 0.00002 -0.00004 0.00013 0.00007 0.00007 0.00009 -0.00008 -0.00006 -0.00014 -0.00001 -0.00008 0.00005 -0.00012 -0.00008 -0.00014 -0.00010 0.00015 0.00011 0.00002 -0.00002 -0.00006 0.00002 0.00006 0.00012 0.00012 0.00003 -0.00013 0.00007 0.00008 0.00005 0.00007 -0.00010 0.00004 -0.00003 -0.00003 0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00004 0.00006 0.00007 0.00001 0.00002 0.00013 0.00000 0.00001 0.00000 0.00015 0.00011 -0.00023 0.00014 -0.00003 -0.00027 -0.00008 0.00011 0.00011 0.00018 -0.00007 0.00006 0.00015 0.00008 -0.00022 0.00001 -0.00002 0.00010 -0.00009 -0.00003 0.00012 -0.00006 -0.00003 0.00006 -0.00005 0.00000 0.00021 -0.00008 -0.00010 0.00009 -0.00012 0.00001 -0.00005 0.00003 0.00011 -0.00012 0.00001 -0.00003 -0.00002 0.00006 0.00008 0.00006 -0.00014 -0.00002 0.00000 0.00002 0.00008 0.00003 -0.00010 0.00009 0.00011 0.00069 0.00060 0.00063 0.00029 0.00020 0.00023 -0.00227 -0.00228 -0.00221 -0.00188 -0.00190 -0.00182 0.00053 0.00015 0.00012 -0.00025 -0.00145 -0.00155 -0.00166 -0.00115 -0.00125 -0.00137 -0.00150 -0.00160 -0.00172 -0.00041 -0.00042 -0.00039 -0.00057 -0.00059 -0.00056 -0.00027 -0.00029 -0.00025 0.00201 0.00169 0.00209 0.00177 0.00203 0.00171 -0.00011 -0.00037 0.00020 -0.00006 0.00010 -0.00001 -0.00021 -0.00032 -0.00012 -0.00013 0.00014 0.00013 0.00014 -0.00007 0.00025 0.00003 0.00006 0.00004 0.00007 0.00006 -0.00007 -0.00005 0.00014 0.00016 -0.00021 0.00005 0.00006 0.00025 0.00012 0.00016 -0.00033 -0.00001 0.00012 0.00014 -0.00003 0.00006 0.00014 -0.00001 0.00000 0.00010 0.00000 0.00002 0.00004 0.00005 -0.00012 0.00007 0.00007 0.00007 0.00008 0.00016 0.00006 0.00003 0.00001 0.00015 0.00011 -0.00020 0.00008 0.00005 -0.00024 -0.00014 0.00008 0.00018 0.00007 0.00004 0.00005 0.00008 0.00000 -0.00035 0.00021 0.00012 0.00004 -0.00016 -0.00010 0.00002 -0.00018 0.00005 0.00017 0.00006 -0.00014 0.00024 -0.00014 -0.00005 0.00017 -0.00008 0.00005 -0.00001 -0.00004 0.00016 -0.00012 -0.00004 -0.00003 0.00020 -0.00017 0.00010 0.00012 -0.00022 -0.00003 -0.00009 0.00012 0.00009 0.00003 -0.00012 0.00011 0.00008 -0.00070 -0.00073 -0.00086 -0.00024 -0.00028 -0.00040 -0.00279 -0.00280 -0.00276 -0.00325 -0.00326 -0.00322 -0.00052 -0.00108 -0.00006 -0.00062 -0.00139 -0.00145 -0.00176 -0.00119 -0.00125 -0.00155 -0.00142 -0.00148 -0.00179 -0.00132 -0.00133 -0.00129 -0.00137 -0.00138 -0.00134 -0.00106 -0.00107 -0.00103 0.00330 0.00308 0.00339 0.00317 0.00344 0.00322 -0.00009 -0.00020 0.00011 0.00000 0.00012 -0.00005 -0.00008 -0.00025 -0.00005 -0.00004 0.00006 0.00006 0.00000 -0.00008 0.00017 0.00008 -0.00006 -0.00003 -0.00007 -0.00004 0.00008 0.00006 0.00016 0.00014 2.65863 1.86952 2.39450 2.82137 2.78615 2.60980 2.95676 2.92436 2.09075 2.87292 2.09273 2.09168 2.67917 2.68496 2.08621 2.08772 2.08848 2.09084 2.08865 2.08234 2.66935 2.07365 2.66269 2.07149 2.10284 2.67534 2.07516 2.67164 2.06707 1.93549 2.07483 2.11657 2.09099 1.95690 1.95745 1.83772 1.94469 1.87550 1.88501 1.98373 1.86979 1.89088 1.92127 1.93024 1.86308 2.10592 2.11847 2.05843 1.93141 1.95181 1.92202 1.88689 1.89193 1.87786 1.93173 1.93293 1.88313 1.90424 1.90570 1.90571 2.11930 2.08681 2.07705 2.12006 2.08702 2.07611 2.18979 2.12499 1.96840 2.08445 2.09692 2.10179 2.08607 2.11983 2.07727 2.14565 2.03949 2.09804 -0.00312 3.13284 1.90778 -2.17205 -0.12631 -1.19062 1.01273 3.05848 1.05864 -1.05562 -3.14044 -2.12549 2.04343 -0.04139 3.10946 -0.03436 0.01145 -3.13237 -1.07539 3.08158 1.07754 2.99754 0.87133 -1.13272 0.93583 -1.19038 3.08876 0.88314 -1.22163 2.97458 3.09309 0.98833 -1.09865 -1.13412 3.04430 0.95733 -1.54032 1.57171 0.55704 -2.61411 2.61158 -0.55957 3.10692 -0.04304 -0.00611 3.12712 -3.10516 0.03383 0.00765 -3.13655 0.00102 3.13435 -3.13225 0.00108 -0.00406 -3.14110 3.14012 0.00308 3.13854 0.00276 0.00524 -3.13054 -3.13740 -0.00127 -0.00024 3.13588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000024 0.007680 0.002312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.942573e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 29 11 4 8 11 5 7 15 6 16 17 9 10 18 19 20 21 22 23 12 24 13 25 26 14 27 14 28 1.407 0.9893 1.2671 1.4929 1.4743 1.381 1.5648 1.5475 1.1063 1.5202 1.1074 1.1068 1.4177 1.4208 1.104 1.1047 1.1052 1.1064 1.1052 1.1019 1.4126 1.0973 1.409 1.0961 1.1127 1.4156 1.0981 1.4138 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A45 A46 A47 A48 A49 14 4 4 8 3 3 3 5 5 7 4 4 4 6 6 16 5 5 9 4 4 4 18 18 19 3 3 3 21 21 22 6 6 12 6 6 13 2 2 3 9 9 14 10 10 14 1 1 12 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 29 8 11 11 5 7 15 7 15 15 6 16 17 16 17 17 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 12 24 24 13 25 25 3 26 26 14 27 27 14 28 28 12 13 13 110.8869 118.8727 121.2819 119.8003 112.119 112.1673 105.3018 111.4178 107.4478 107.9994 113.657 107.1281 108.3349 110.0808 110.6143 106.7347 120.6534 121.3771 117.9489 110.6673 111.8294 110.1339 108.108 108.3897 107.5901 110.6881 110.7347 107.9036 109.1078 109.1787 109.194 121.4238 119.5659 119.0086 121.4612 119.5842 118.9545 125.4677 121.7413 112.791 119.4245 120.1373 120.4365 119.525 121.4625 119.0119 122.9316 116.8524 120.2152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 8 8 8 11 11 11 4 4 4 11 11 11 4 4 8 8 3 3 3 7 7 7 15 15 15 3 3 3 5 5 5 15 15 15 4 4 16 16 17 17 5 5 10 10 5 5 9 9 6 6 24 24 6 6 25 25 9 9 27 27 10 10 28 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 14 14 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 13 5 7 15 5 7 15 21 22 23 21 22 23 2 26 2 26 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 9 10 9 10 9 10 12 24 12 24 13 25 13 25 14 27 14 27 14 28 14 28 1 13 1 13 1 12 1 -0.185 179.4937 109.3482 -124.4074 -7.1875 -68.2034 58.041 175.2609 60.8157 -60.3221 -179.7761 -121.5956 117.2666 -2.1874 178.1885 -1.9067 0.6593 -179.4359 -61.5356 176.6449 61.8389 171.8142 49.9946 -64.8113 53.7006 -68.1189 177.0751 50.6757 -69.918 170.505 177.2995 56.7058 -62.8712 -64.9192 174.4871 54.9101 -88.443 89.8757 31.7216 -149.9597 149.436 -32.2453 178.0188 -2.4544 -0.3563 179.1705 -177.9196 1.9408 0.443 -179.6965 0.0616 179.5873 -179.4678 0.058 -0.2326 -179.9671 179.9061 0.1716 179.8286 0.1603 0.3043 -179.364 -179.7642 -0.0762 -0.0232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:7,8,9,10,12,13,5,11,4,6,14,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.1/rA:29OO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6;s6;s2s3;s9;s10;s1s12s13;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.926219 0.000000 6.643934 2.341420 0.000000 6.415692 3.648912 1.465827 0.000000 5.641894 4.159052 2.455152 1.539669 0.000000 4.131932 4.820970 3.160383 2.551939 1.509962 0.000000 7.858977 4.145877 2.428233 1.528818 2.551784 3.880607 0.000000 6.498640 2.901285 1.447326 2.483645 3.547076 3.778381 3.500910 0.000000 3.658433 6.125367 4.240305 3.364195 2.499621 1.385309 4.554126 4.654144 0.000000 3.658749 4.493526 3.382752 3.364210 2.499771 1.385591 4.790492 3.781884 2.415869 0.000000 7.369474 1.225916 1.378763 2.482331 3.014826 3.866700 3.007595 2.466128 5.134649 3.833216 0.000000 2.386535 6.997010 5.252181 4.592409 3.781485 2.399587 5.880687 5.401283 1.394931 2.789734 6.142202 0.000000 2.387160 5.623782 4.587648 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3.382921 2.166388 2.843539 4.103373 1.095454 4.360531 4.480547 5.230197 4.045097 5.840055 6.433149 6.690427 2.446823 2.512192 3.406015 1.770060 1.764163 0.000000 7.174885 3.632211 2.077181 2.745373 4.087972 4.446914 3.425552 1.093896 5.126658 4.680820 3.162321 5.921204 5.539519 6.104227 2.489347 4.855602 4.606192 3.024987 4.139834 4.196704 0.000000 5.491138 3.652943 2.081899 2.737659 3.488780 3.277646 4.038809 1.093545 3.995231 3.182593 3.177192 4.537556 3.841220 4.470473 2.473765 4.424163 4.009357 4.106766 4.681882 4.737823 1.787484 0.000000 6.982167 2.500113 2.105743 3.419991 4.362921 4.554838 4.326749 1.093244 5.537166 4.273062 2.568065 6.179734 5.077944 5.979196 3.562602 5.360226 4.534114 4.142160 4.703768 5.279020 1.780054 1.779909 0.000000 4.531514 6.643102 4.589613 3.432376 2.716161 2.158725 4.333755 5.085336 1.086221 3.404047 5.548954 2.148115 3.875939 3.396513 3.058560 2.402532 3.650987 5.133028 4.965990 4.007539 5.368842 4.546295 6.068499 0.000000 4.531191 3.640927 3.071844 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-0.04582 -0.02039 0.30588 0.13983 -0.27301 0.08643 0.17868 -0.41674 0.05872 0.00830 0.14536 0.24247 0.03730 0.16872 -0.07662 -0.03454 0.34566 0.00452 -0.00155 -0.04319 0.02321 -0.00098 -0.03922 -0.01841 -0.00893 0.00146 -0.05828 -0.00337 -0.00366 -0.00957 -0.00266 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13223 0.85949 0.94706 0.88100 1.03134 1.17919 1.27563 0.24417 0.37960 0.48000 1.13245 0.85926 0.97126 0.83573 1.06043 1.06650 1.27686 0.36062 0.23602 0.43601 1.15916 0.83115 0.82419 0.64153 1.12348 0.98713 0.98958 0.32893 0.09760 0.07273 1.17436 0.81411 0.73790 0.53510 0.88843 0.78102 0.92864 0.06980 0.00433 0.14672 1.17422 0.81408 0.72187 0.69482 0.88038 0.93185 0.88490 0.10255 0.24542 0.15038 1.17430 0.81393 0.75339 0.35503 0.89796 0.92069 0.80722 -0.14151 -0.26369 0.14606 1.17422 0.81428 0.72766 0.68056 0.89198 0.90494 0.92972 0.16417 0.18052 0.22796 1.17419 0.81437 0.73534 0.69499 0.95871 0.94707 0.81263 0.20669 0.20798 0.10057 1.17434 0.81400 0.75155 0.52839 0.90898 0.93808 0.79168 0.08445 0.20866 0.22577 1.17435 0.81400 0.75340 0.53538 0.92009 0.93008 0.78735 0.13963 0.08673 0.24049 1.17444 0.81429 0.78935 0.34763 0.77564 0.87946 0.89872 0.15300 0.09453 0.17300 1.17428 0.81410 0.74511 0.52199 0.92485 0.90593 0.82851 0.19191 0.05453 0.26823 1.17430 0.81409 0.74906 0.52472 0.90531 0.93989 0.80460 0.05704 0.18033 0.22277 1.17438 0.81402 0.77840 0.26708 0.80191 0.93948 0.82720 -0.01292 -0.05400 0.15346 0.52101 0.23167 0.51668 0.27759 0.51695 0.25118 0.51286 0.25384 0.51466 0.26444 0.51455 0.26931 0.51734 0.25711 0.51596 0.23757 0.50869 0.22090 0.52088 0.23799 0.51900 0.22160 0.52383 0.31260 0.51929 0.26093 0.51523 0.22837 0.49392 0.15289 -2.4983 5.1677 -1.8662 6.0357 -88.7965 -87.4325 -81.9325 5.2595 0.8029 0.4250 -2.7427 -1.3786 4.1213 5.2595 0.8029 0.4250 -116.6220 10.6443 1.3310 -29.8020 78.8880 -32.7451 3.4605 -4.7623 -3.6655 16.6926 -3145.2061 -868.4044 -369.5274 -40.2305 80.2753 27.4713 -0.8935 0.2479 -2.0020 -819.2969 -583.7519 -211.0924 4.0437 -27.4039 -6.7978 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 0 178.12319999999994 AuxInfo=1/0/N:7,8,9,10,12,13,5,11,4,6,14,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.1/rA:29OO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6;s6;s2s3;s9;s10;s1s12s13;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.480970 0.000000 6.478745 2.354395 0.000000 6.532434 3.699269 1.492873 0.000000 5.772655 4.332192 2.537036 1.564823 0.000000 4.252992 4.728311 3.083300 2.582398 1.520208 0.000000 8.035205 4.275912 2.523255 1.547510 2.571383 3.936080 0.000000 6.110395 2.859628 1.474303 2.554947 3.579757 3.612675 3.686226 0.000000 3.751984 5.972640 4.110105 3.418904 2.553128 1.417684 4.715108 4.320666 0.000000 3.699254 4.314502 3.344075 3.443578 2.564958 1.420824 4.842324 3.699752 2.432425 0.000000 7.135972 1.267081 1.380965 2.505336 3.171599 3.813850 3.075988 2.470686 5.067493 3.725153 0.000000 2.479784 6.720054 5.082526 4.660198 3.859390 2.468514 6.048670 4.987477 1.412626 2.820541 6.000771 0.000000 2.403189 5.284466 4.477063 4.675316 3.864696 2.468547 6.145874 4.452672 2.821122 1.408999 4.906608 2.452987 0.000000 1.406996 6.418546 5.229890 5.173394 4.367093 2.847323 6.657095 5.039712 2.442222 2.438708 5.927430 1.415645 1.413757 0.000000 6.310611 4.432808 2.079499 1.106314 2.170425 2.755994 2.162585 2.511060 3.141654 3.767734 3.361730 4.310517 4.786937 5.007519 0.000000 6.258046 5.349603 3.460159 2.166988 1.107442 2.166455 2.695830 4.470823 2.700480 3.421774 4.138003 4.093170 4.602856 4.866353 2.518281 0.000000 6.251748 4.015339 2.787689 2.182532 1.106841 2.172776 2.834061 4.046511 3.415780 2.727597 2.906285 4.606824 4.115599 4.880083 3.077558 1.776913 0.000000 8.673176 4.299604 2.724065 2.195335 3.533856 4.763914 1.103978 3.629439 5.488175 5.582875 3.270732 6.754415 6.828760 7.337153 2.538993 3.736443 3.820472 0.000000 8.465492 4.099962 2.889246 2.210561 2.816581 4.279974 1.104721 4.257502 5.261085 5.015337 2.937192 6.596281 6.397016 7.076985 3.097977 2.989032 2.633775 1.788098 0.000000 8.304169 5.355588 3.467566 2.189429 2.840252 4.203111 1.105175 4.514998 4.729083 5.326633 4.131473 6.114414 6.588225 6.919604 2.465856 2.512280 3.249874 1.791648 1.783186 0.000000 6.814889 3.633628 2.133132 2.854528 4.143883 4.323098 3.704757 1.106414 4.818862 4.645342 3.212042 5.525222 5.370263 5.769516 2.509186 4.859894 4.736393 3.383765 4.454153 4.433641 0.000000 5.065102 3.594698 2.132824 2.851166 3.495767 3.082744 4.238622 1.105247 3.571714 3.111358 3.186178 4.029221 3.621305 4.045558 2.597389 4.365020 4.107098 4.373530 4.863663 4.912381 1.801755 0.000000 6.468080 2.360626 2.094416 3.459861 4.395418 4.368601 4.468168 1.101904 5.184946 4.131112 2.504206 5.714165 4.766982 5.522897 3.581203 5.372732 4.661590 4.323872 4.865857 5.402811 1.799825 1.799044 0.000000 4.642313 6.568239 4.482026 3.483226 2.757338 2.179225 4.540395 4.758238 1.097290 3.431108 5.544524 2.168625 3.918336 3.431972 3.031162 2.496806 3.739394 5.306057 5.192470 4.311890 5.047307 4.124378 5.739486 0.000000 4.565789 3.553984 3.137558 3.521405 2.775261 2.181307 4.769714 3.698884 3.429684 1.096148 3.102217 3.916640 2.163844 3.426873 4.107106 3.757527 2.536518 5.474661 4.735655 5.412311 4.739432 3.384894 3.916240 4.343340 0.000000 7.608960 2.080177 2.082242 2.599506 2.982135 3.932838 2.780461 3.433556 5.252366 3.985378 1.112730 6.318931 5.300170 6.333251 3.648395 3.804282 2.414054 3.184923 2.272248 3.768824 4.090982 4.068649 3.604104 5.641414 3.301214 0.000000 2.746822 7.735256 5.988358 5.464022 4.733810 3.459722 6.781270 5.795277 2.181504 3.918597 6.996190 1.098097 3.450024 2.187430 4.959597 4.793357 5.554792 7.453197 7.411434 6.720356 6.194774 4.810486 6.564301 2.496093 5.014697 7.320354 0.000000 2.597027 5.422838 5.069173 5.496813 4.751974 3.465167 6.946768 4.967865 3.914832 2.188748 5.284106 3.436554 1.093842 2.166843 5.688394 5.562907 4.836361 7.584053 7.109488 7.483870 5.952199 4.196789 5.053095 5.011974 2.510718 5.724768 4.343789 0.000000 0.989281 8.253497 7.054528 6.970401 6.227781 4.726921 8.445368 6.640446 3.943268 4.421744 7.833448 2.543029 3.244759 1.987666 6.620415 6.581297 6.816374 9.076789 8.956715 8.609745 7.231182 5.561021 7.089982 4.661403 5.373347 8.298306 2.387668 3.569072 0.000000 1.1806354 0.3850396 0.3304592 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 6117 LenP2D= 20781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.222345385678 -632.210719526734 0.011625858944 -632.415889106324 -0.205169579590 -632.337553759465 0.078335346860 -632.510485783264 -0.172932023799 -632.528906892221 -0.018421108958 -632.530017514987 -0.001110622766 -632.530214617619 -0.000197102632 -632.530226151505 -0.000011533887 -632.530228671281 -0.000002519776 -632.530221754041 0.000006917240 -632.530221908083 -0.000000154042 -632.530221891580 0.000000016503 -632.530222009127 -0.000000117547 -632.530222024192 -0.000000015066 -632.530222024829 -0.000000000637 -632.530222024867 -0.000000000038 -632.530222024880 -0.000000000013 -632.530222025 18 6.303761275143e+02 -3.240509614417e+03 1.094791308464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248768. IVT= 108368 IEndB= 108368 NGot= 2818572288 MDV= 2712823541 LenX= 2712823541 LenY= 2712794200 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.82904764e-01 2.03313798e+00 -7.34208405e-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 28 29 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020937863 -0.025388525 -0.001705509 0.019365369 -0.054696087 -0.008367939 0.001994825 -0.015456468 0.000077317 0.012051898 0.000838575 0.016050921 -0.011822171 0.015637844 0.004236929 0.034806796 0.011889368 0.009738043 0.000527685 0.011870855 -0.000871592 -0.000458968 -0.003892643 -0.005308524 -0.012531306 0.006363277 -0.006675179 -0.008910673 -0.014296637 -0.000094900 -0.015398019 0.044814186 0.004629471 0.000216059 0.013798593 -0.003594209 -0.000268492 -0.018468093 0.003030481 0.012974652 0.007093414 0.002627754 -0.004313902 -0.001969061 -0.002844451 0.001623537 0.007180464 -0.000190200 0.007663215 -0.004247418 0.000414987 0.003701945 -0.001267088 -0.004422444 0.002160139 -0.001966366 0.005461226 -0.001260752 0.007393543 0.000275758 0.002063200 0.001872045 -0.009931542 -0.007614696 -0.001769718 -0.004629887 0.003296996 -0.004426494 0.002593651 0.002477076 0.006185432 0.000367560 0.004859508 -0.002593432 0.002433811 -0.001484389 0.008829306 0.005769143 -0.007244059 0.004119295 -0.002970827 -0.004230866 -0.004848647 -0.000259367 -0.013306745 0.007400481 -0.005840484 0.054696087 0.011682519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.546561713627 -632.546649496453 -0.000087782826 -632.546648846349 0.000000650104 -632.546578801299 0.000070045050 -632.546577390983 0.000001410316 -632.546579205528 -0.000001814545 -632.546579200096 0.000000005432 -632.546579210667 -0.000000010571 -632.546579211804 -0.000000001138 -632.546579211900 -0.000000000095 -632.546579211905 -0.000000000005 -632.546579212 11 6.293942401436e+02 -3.225508911288e+03 1.087974369655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248768. IVT= 108368 IEndB= 108368 NGot= 2818572288 MDV= 2712823541 LenX= 2712823541 LenY= 2712794200 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796719 -18.725818 -14.030003 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13231 0.85944 0.94893 0.89898 1.02704 1.17458 1.25144 0.26541 0.41020 0.46407 1.13253 0.85920 0.97310 0.85955 1.08226 1.03139 1.25836 0.39814 0.23751 0.44295 1.15923 0.83111 0.82570 0.66711 1.11477 0.96480 0.99113 0.33388 0.08743 0.10744 1.17442 0.81413 0.73563 0.54754 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0.51637 0.25386 0.51500 0.23998 0.51550 0.31897 0.51340 0.26876 0.51083 0.23370 0.48513 0.16205 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O 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 H -0.432416 -0.274988 -0.082602 -0.063713 -0.575359 0.520768 -0.686448 -0.636557 -0.398710 -0.365916 -0.076712 -0.385732 -0.356487 0.280252 0.230477 0.206090 0.217219 0.236626 0.214401 0.216590 0.222620 0.248797 0.275356 0.229766 0.245019 0.165529 0.217839 0.255466 0.352827 0.00000 -8.48701939e-01 2.20296148e+00 -6.30569528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1572 5.5994 -1.6027 6.2109 -84.9166 -90.3019 -80.7344 7.6837 4.9960 -0.8933 0.4010 -4.9843 4.5833 7.6837 4.9960 -0.8933 -105.3058 26.4817 4.1728 -27.7094 67.9895 -30.9472 1.4657 -5.7477 0.4314 11.3132 -2875.5598 -961.8259 -394.7701 -54.2650 148.8428 -7.5699 -22.7358 -2.7532 -17.6983 -821.3669 -542.8373 -223.3014 -9.5796 -22.1929 -25.6955 0 -632.5465792 9.667E-9 4.423E-5 0.2981476,-3.7056903,3.4075427,5.7126119,3.7144234,-0.6641244 C01 [X(C11H15N1O2)] -0.8487019 2.2029615 -0.6305695 @ 0.000069126 0.000006290 0.000029850 0.000021213 -0.000109094 -0.000031205 -0.000000227 -0.000077615 -0.000051812 -0.000027362 0.000138917 0.000137889 0.000085766 0.000041463 -0.000045228 0.000082324 -0.000018145 0.000052453 0.000016047 -0.000000003 -0.000039707 0.000018622 0.000002098 -0.000034519 -0.000101632 -0.000060862 -0.000058293 -0.000063645 0.000028708 -0.000016112 -0.000040242 0.000067275 0.000077640 0.000099005 0.000094602 0.000010518 -0.000002217 -0.000027783 0.000005234 -0.000087954 -0.000044846 -0.000035951 -0.000029586 0.000004291 -0.000029044 0.000001019 -0.000016436 -0.000005864 -0.000006567 -0.000037342 0.000012305 -0.000001945 -0.000022965 0.000003540 0.000006128 -0.000026161 0.000036820 -0.000017782 -0.000005518 0.000002012 -0.000013349 0.000030208 -0.000003990 -0.000011584 -0.000019959 0.000000644 0.000021586 -0.000010712 0.000009940 0.000004586 0.000027028 0.000001462 0.000010854 -0.000010860 0.000006815 0.000007822 0.000036745 0.000004135 -0.000023744 -0.000006777 -0.000012177 0.000004802 -0.000002408 -0.000003503 -0.000021063 0.000019861 -0.000023853 178.12319999999994 AuxInfo=1/0/N:7,8,9,10,12,13,5,11,4,6,14,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.1/rA:29OO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6;s6;s2s3;s9;s10;s1s12s13;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000155003 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:7,8,9,10,12,13,5,11,4,6,14,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.1/rA:29OO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6;s6;s2s3;s9;s10;s1s12s13;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16487.inp" -scrdir="/scratch/" chk=000155003-Freq.chk nprocshared=12 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 000155003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000061 0.044212 0.014777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.701719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 875.5936844800 170 396 170 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:7,8,9,10,12,13,5,11,4,6,14,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.1/rA:29OO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6;s6;s2s3;s9;s10;s1s12s13;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.480971 0.000000 6.478746 2.354396 0.000000 6.532435 3.699270 1.492872 0.000000 5.772655 4.332192 2.537035 1.564823 0.000000 4.252993 4.728312 3.083300 2.582398 1.520207 0.000000 8.035205 4.275912 2.523255 1.547510 2.571383 3.936080 0.000000 6.110396 2.859629 1.474303 2.554947 3.579757 3.612675 3.686227 0.000000 3.751985 5.972641 4.110105 3.418905 2.553128 1.417684 4.715109 4.320666 0.000000 3.699254 4.314503 3.344076 3.443579 2.564958 1.420824 4.842324 3.699752 2.432425 0.000000 7.135972 1.267082 1.380966 2.505336 3.171598 3.813850 3.075988 2.470687 5.067493 3.725152 0.000000 2.479784 6.720054 5.082526 4.660198 3.859390 2.468514 6.048670 4.987476 1.412626 2.820541 6.000770 0.000000 2.403190 5.284466 4.477063 4.675316 3.864696 2.468547 6.145875 4.452672 2.821123 1.408998 4.906608 2.452986 0.000000 1.406996 6.418547 5.229890 5.173395 4.367093 2.847323 6.657096 5.039713 2.442222 2.438708 5.927430 1.415644 1.413757 0.000000 6.310612 4.432808 2.079499 1.106314 2.170424 2.755994 2.162585 2.511060 3.141654 3.767734 3.361731 4.310517 4.786937 5.007519 0.000000 6.258047 5.349603 3.460159 2.166988 1.107442 2.166455 2.695829 4.470822 2.700480 3.421774 4.138003 4.093170 4.602856 4.866353 2.518281 0.000000 6.251748 4.015339 2.787689 2.182532 1.106842 2.172776 2.834062 4.046511 3.415780 2.727597 2.906285 4.606824 4.115599 4.880083 3.077558 1.776913 0.000000 8.673176 4.299604 2.724065 2.195334 3.533856 4.763914 1.103978 3.629439 5.488175 5.582875 3.270732 6.754415 6.828759 7.337153 2.538993 3.736443 3.820472 0.000000 8.465492 4.099961 2.889245 2.210561 2.816581 4.279974 1.104721 4.257502 5.261084 5.015337 2.937191 6.596281 6.397015 7.076985 3.097977 2.989031 2.633775 1.788098 0.000000 8.304169 5.355588 3.467565 2.189428 2.840252 4.203111 1.105175 4.514999 4.729083 5.326633 4.131473 6.114414 6.588224 6.919604 2.465856 2.512280 3.249874 1.791648 1.783186 0.000000 6.814889 3.633628 2.133132 2.854528 4.143883 4.323098 3.704758 1.106413 4.818862 4.645342 3.212042 5.525222 5.370263 5.769516 2.509186 4.859894 4.736393 3.383765 4.454153 4.433641 0.000000 5.065103 3.594699 2.132825 2.851166 3.495766 3.082744 4.238622 1.105247 3.571714 3.111357 3.186179 4.029220 3.621305 4.045558 2.597389 4.365019 4.107098 4.373529 4.863663 4.912381 1.801755 0.000000 6.468081 2.360626 2.094417 3.459862 4.395418 4.368602 4.468169 1.101904 5.184947 4.131113 2.504206 5.714165 4.766983 5.522898 3.581203 5.372732 4.661590 4.323872 4.865857 5.402811 1.799825 1.799045 0.000000 4.642313 6.568239 4.482025 3.483226 2.757338 2.179225 4.540395 4.758238 1.097289 3.431108 5.544524 2.168625 3.918335 3.431971 3.031162 2.496806 3.739394 5.306057 5.192469 4.311890 5.047307 4.124377 5.739487 0.000000 4.565789 3.553984 3.137558 3.521406 2.775261 2.181307 4.769714 3.698885 3.429684 1.096149 3.102217 3.916641 2.163845 3.426873 4.107106 3.757528 2.536518 5.474661 4.735654 5.412311 4.739431 3.384893 3.916241 4.343340 0.000000 7.608960 2.080177 2.082242 2.599506 2.982135 3.932838 2.780462 3.433557 5.252367 3.985378 1.112730 6.318932 5.300170 6.333251 3.648395 3.804282 2.414054 3.184923 2.272248 3.768824 4.090982 4.068649 3.604105 5.641414 3.301213 0.000000 2.746822 7.735257 5.988358 5.464022 4.733809 3.459722 6.781270 5.795277 2.181504 3.918596 6.996190 1.098097 3.450023 2.187430 4.959598 4.793357 5.554792 7.453197 7.411434 6.720356 6.194773 4.810486 6.564302 2.496092 5.014697 7.320354 0.000000 2.597027 5.422838 5.069174 5.496813 4.751973 3.465167 6.946768 4.967865 3.914832 2.188748 5.284106 3.436553 1.093842 2.166842 5.688395 5.562907 4.836361 7.584053 7.109487 7.483869 5.952199 4.196788 5.053096 5.011974 2.510719 5.724768 4.343788 0.000000 0.989280 8.253497 7.054528 6.970401 6.227780 4.726921 8.445368 6.640445 3.943268 4.421744 7.833448 2.543028 3.244759 1.987665 6.620415 6.581297 6.816373 9.076788 8.956714 8.609744 7.231181 5.561020 7.089982 4.661403 5.373347 8.298306 2.387668 3.569072 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:7,8,9,10,12,13,5,11,4,6,14,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,13.1/rA:29OO1NCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6;s6;s2s3;s9;s10;s1s12s13;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1806353 0.3850396 0.3304592 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33235 LenC2= 6117 LenP2D= 20781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.252765315502 -632.187458044998 0.065307270504 -632.426111012860 -0.238652967862 -632.379821965077 0.046289047782 -632.508422544206 -0.128600579129 -632.545699187950 -0.037276643744 -632.546391821357 -0.000692633407 -632.546649605068 -0.000257783711 -632.546660672767 -0.000011067698 -632.546573743471 0.000086929295 -632.546573216849 0.000000526622 -632.546574061125 -0.000000844276 -632.546574074781 -0.000000013655 -632.546574112574 -0.000000037794 -632.546574117580 -0.000000005006 -632.546574117720 -0.000000000140 -632.546574117726 -0.000000000006 -632.546574117729 -0.000000000003 -632.546574118 18 6.293943462278e+02 -3.225508998946e+03 1.087974394120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108249052. IVT= 108652 IEndB= 108652 NGot= 2818572288 MDV= 2712823257 LenX= 2712823257 LenY= 2712793916 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148943. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 2.45D+02 8.16D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 8.64D+01 1.75D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 2.53D-01 4.15D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 1.53D-04 1.05D-03. 50 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 8.75D-09 9.22D-06. 3 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 7.39D-13 8.18D-08. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 3.86D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.818 -6.373 133.499 18.980 11.887 94.968 260.648 -9.437 273.645 52.000 43.606 167.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1189.500S 2017-08-31T23:45:41.000+02:00 -18.79672 -18.72582 -14.03000 -9.98234 -9.97288 -9.95632 -9.92034 -9.91652 -9.91619 -9.91532 -9.91235 -9.91006 -9.90747 -9.90149 -0.97400 -0.93412 -0.85446 -0.78381 -0.72803 -0.68650 -0.68451 -0.64429 -0.62520 -0.58030 -0.56777 -0.54019 -0.49791 -0.49534 -0.45998 -0.44718 -0.42236 -0.41735 -0.41534 -0.39798 -0.38283 -0.37665 -0.36704 -0.36175 -0.35662 -0.35318 -0.34722 -0.32898 -0.32385 -0.32020 -0.31680 -0.30618 -0.29800 -0.28693 -0.23390 -0.20505 -0.19616 -0.19355 -0.04594 -0.03271 -0.02022 0.02764 0.06718 0.07515 0.07921 0.09199 0.09827 0.10150 0.10687 0.12391 0.12741 0.13816 0.14159 0.14803 0.15085 0.15883 0.16677 0.17083 0.17286 0.18486 0.19445 0.20007 0.20142 0.21273 0.22254 0.23333 0.24296 0.25580 0.26326 0.28494 0.29687 0.30321 0.30699 0.32295 0.32600 0.33229 0.33787 0.34607 0.35412 0.36027 0.36892 0.37348 0.38219 0.38498 0.39923 0.40461 0.40692 0.41819 0.42173 0.43184 0.44393 0.46484 0.47573 0.47708 0.49977 0.51681 0.53795 0.55311 0.57199 0.60142 0.62314 0.63297 0.66215 0.67134 0.69853 0.70360 0.71577 0.75046 0.75718 0.77562 0.80218 0.82394 0.83753 0.85767 0.86565 0.89211 0.90959 0.92469 0.96053 0.96618 0.96990 1.00454 1.01404 1.03710 1.05152 1.06282 1.08844 1.09198 1.11177 1.13346 1.14583 1.16334 1.20353 1.21188 1.23259 1.28459 1.34450 1.38641 1.45466 1.47251 1.67209 1.71506 22.29540 22.41881 22.49361 22.53808 22.56547 22.57641 22.61743 22.64321 22.67130 22.69442 22.77580 31.48142 41.51429 41.55826 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O 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 H -0.432417 -0.274947 -0.082570 -0.063680 -0.575233 0.520723 -0.686459 -0.636654 -0.398696 -0.366000 -0.076768 -0.385722 -0.356421 0.280242 0.230450 0.206077 0.217184 0.236626 0.214401 0.216586 0.222635 0.248809 0.275385 0.229793 0.245042 0.165523 0.217844 0.255423 0.352826 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.079591 -0.274947 -0.082570 0.166770 -0.151973 0.520723 -0.018847 0.110175 -0.168903 -0.120958 0.088755 -0.167878 -0.100998 0.280242 0.00000 7.05299875e-01 2.20925173e+00 7.70056180e-01 1.58818059e+02 -6.37346002e+00 1.33499101e+02 1.89797735e+01 1.18873386e+01 9.49679322e+01 -17.4377 -6.3807 -0.0008 0.0004 0.0007 3.9486 27.2323 44.1676 56.3695 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 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 27.1940 44.1204 56.3219 78.1878 117.3029 164.0085 177.8135 207.1099 218.5221 258.0452 294.0210 320.4244 333.5195 353.5264 362.3903 401.7656 411.5944 442.4398 471.2587 506.4403 552.9131 609.4642 636.4075 714.2385 758.5993 799.2004 811.5566 824.3650 842.0525 888.3435 894.2714 930.9458 964.3739 968.8699 1000.0245 1003.4437 1045.5647 1090.0178 1102.8481 1115.5149 1125.5098 1143.1674 1180.3854 1180.5802 1200.8209 1216.9340 1248.3685 1280.6762 1296.5402 1320.7610 1322.3838 1382.6195 1389.8600 1391.5262 1404.7503 1425.1458 1432.9991 1463.9759 1468.5396 1479.2133 1480.9032 1487.6383 1504.4792 1596.2229 1624.6606 1627.0605 2941.6170 2975.0072 2984.5086 2988.2264 3013.1231 3046.5752 3057.8377 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