Gaussian 09 GINC-KIMIK2027 CBGUSER 000003153 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:7,5,6,11,10,9,8,4,13,12,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s8;s9;s1s10;s2s11s12;s4;s5;s5;s6;s6;s7;s7;s10;s11;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17652.inp" -scrdir="/scratch/" chk=000003153.chk nprocshared=4 mem=7GB #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 000003153 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 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 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 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 (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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 25 13 26 4 23 24 5 6 14 7 15 16 8 17 18 9 19 20 9 10 11 12 21 13 22 13 1.3621 0.9726 1.3621 0.9732 1.4621 1.0195 1.0193 1.5297 1.535 1.0976 1.5289 1.0986 1.0969 1.5097 1.0977 1.0984 1.5079 1.0967 1.0973 1.4067 1.4033 1.4033 1.3945 1.0881 1.3943 1.088 1.3915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 4 4 23 3 3 3 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 9 7 7 8 8 8 12 9 9 13 1 1 10 2 2 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 25 26 23 24 24 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 10 10 8 11 11 12 21 21 13 22 22 10 13 13 11 12 12 109.0576 108.3344 109.8492 109.5793 106.0181 110.0874 110.4072 108.0494 109.9716 108.8932 109.39 110.3353 110.0674 110.8808 109.5158 109.0942 106.8744 113.0763 109.0244 110.2077 109.5547 107.4131 107.4037 113.4535 108.6462 109.1789 109.87 107.9935 107.5327 121.5357 119.0084 119.3936 121.565 118.9946 119.3816 120.6412 119.4423 119.9165 120.6437 119.8416 119.5147 119.4462 120.6014 119.9523 119.4389 120.5935 119.9675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 25 25 26 26 23 23 23 24 24 24 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 4 4 17 17 18 18 5 5 19 19 20 20 6 6 10 10 6 6 9 9 7 7 8 8 8 8 21 21 9 9 22 22 1 1 10 10 1 1 2 2 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 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 10 13 11 12 5 6 14 5 6 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 12 21 12 21 13 22 13 22 1 13 1 13 2 12 2 12 2 11 2 11 0.0717 179.9906 179.9739 0.0469 -60.538 61.0687 -179.3406 -176.6272 -55.0205 64.5702 -175.4532 63.5705 -54.4712 62.6812 -58.2951 -176.3368 -57.1688 -178.1451 63.8132 -169.7254 68.1515 -49.4973 -48.0502 -170.1734 72.1778 71.4974 -50.6258 -168.2746 -46.9558 -169.4637 73.5363 74.3491 -48.1589 -165.1589 -168.9977 68.4943 -48.5057 19.3045 -163.5831 141.1304 -41.7572 -102.5068 74.6057 17.9937 -164.8113 139.8218 -42.9832 -103.1663 74.0287 -3.9734 178.8423 178.9251 1.7407 -178.4432 1.522 -1.2679 178.6973 -178.5092 1.5114 -1.252 178.7686 -179.8077 0.2728 0.2272 -179.6922 -179.6705 0.2569 0.309 -179.7635 0.2475 -179.6791 -179.834 0.2394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5126 LenP2D= 17881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.13D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00480 0.00662 0.00701 0.01134 0.01295 0.01620 0.02041 0.02097 0.02101 0.02104 0.02173 0.02178 0.02192 0.02196 0.02289 0.02740 0.03186 0.04025 0.04135 0.04937 0.05249 0.05584 0.05803 0.06111 0.07872 0.08034 0.09466 0.09581 0.09944 0.11805 0.14645 0.15515 0.15921 0.16002 0.16138 0.16358 0.17027 0.18076 0.19526 0.22069 0.23862 0.24356 0.24624 0.24977 0.25882 0.28064 0.28330 0.28866 0.30878 0.31499 0.33756 0.33844 0.33887 0.33963 0.33977 0.34017 0.34065 0.34704 0.35047 0.35536 0.40305 0.41759 0.44006 0.44283 0.44566 0.45714 0.46179 0.48875 0.51080 0.52808 0.53077 0.54763 RFO step: Lambda=-4.25575138D-07. 1 2 3 0.00087979 0.00000117 0.00000000 0.00000222 0.00000188 0.00000188 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 A45 A46 A47 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 D67 D68 D69 D70 D71 D72 D73 2.68094 1.86420 2.64784 1.87742 2.79747 1.94276 1.94077 2.91529 2.93823 2.09543 2.91695 2.09889 2.08762 2.88626 2.09563 2.10190 2.88678 2.09177 2.09811 2.68726 2.68472 2.68161 2.65118 2.07668 2.65198 2.06993 2.68265 1.95046 1.89394 1.96746 1.98378 1.93579 1.91972 1.98783 1.86895 1.90233 1.88437 1.89771 1.93682 1.89915 1.90227 1.91948 1.92910 1.87571 1.98334 1.91444 1.87424 1.92146 1.91159 1.85374 1.98131 1.92057 1.89756 1.91399 1.89696 1.84848 2.11739 2.08563 2.07992 2.11729 2.07915 2.08636 2.10490 2.08361 2.09468 2.11341 2.10660 2.06318 2.19175 1.98965 2.10179 2.10280 2.10042 2.07996 -0.00327 3.13939 3.14081 0.00006 -1.01019 1.13106 -3.05358 3.05111 -1.09083 1.00772 -2.99696 1.17193 -0.86862 1.09536 -1.01893 -3.05949 -0.96321 -3.07750 1.16513 -2.99604 1.12813 -0.87915 -0.84529 -3.00431 1.27159 1.20485 -0.95417 -2.96145 -0.81868 -2.97113 1.29485 1.28360 -0.86884 -2.88605 -2.93129 1.19946 -0.81775 0.34484 -2.82091 2.50004 -0.66572 -1.75104 1.36640 0.29913 -2.87242 2.45517 -0.71638 -1.81474 1.29690 -0.06214 3.10953 3.10353 -0.00799 -3.11051 0.02869 0.00745 -3.13654 -3.10862 0.03167 0.00356 -3.13933 3.14034 -0.00237 0.00116 -3.14155 -3.13921 0.00154 0.00365 -3.13878 -0.00399 3.13843 3.13860 -0.00216 -0.00020 0.00003 -0.00012 -0.00012 -0.00002 0.00000 0.00000 -0.00003 0.00010 0.00001 0.00007 0.00002 0.00003 0.00004 0.00002 0.00000 0.00003 0.00002 0.00001 0.00011 -0.00007 -0.00004 0.00015 0.00005 0.00007 0.00002 0.00001 0.00006 -0.00001 0.00002 0.00005 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00006 0.00001 -0.00007 0.00002 -0.00002 -0.00001 -0.00003 0.00011 -0.00008 -0.00010 0.00008 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00031 -0.00012 -0.00033 -0.00025 -0.00051 -0.00008 -0.00005 0.00011 0.00033 -0.00002 0.00011 -0.00001 0.00005 0.00018 0.00000 -0.00007 0.00013 -0.00001 -0.00002 -0.00007 0.00013 0.00017 0.00038 0.00005 0.00002 0.00001 0.00000 0.00002 0.00051 0.00064 0.00068 0.00033 0.00016 0.00001 0.00012 -0.00010 -0.00003 -0.00016 0.00024 -0.00001 0.00017 0.00009 -0.00031 -0.00020 0.00022 -0.00018 0.00008 -0.00008 -0.00025 0.00022 0.00018 -0.00037 0.00009 0.00005 -0.00011 0.00016 -0.00007 0.00022 -0.00015 0.00001 -0.00009 0.00008 0.00009 -0.00021 0.00012 0.00011 -0.00034 0.00023 -0.00053 0.00057 -0.00004 -0.00009 0.00018 -0.00009 -0.00030 -0.00025 0.00003 -0.00001 -0.00030 -0.00031 -0.00041 -0.00195 -0.00196 -0.00206 -0.00051 -0.00076 -0.00062 -0.00056 -0.00081 -0.00067 -0.00029 -0.00055 -0.00040 0.00003 0.00011 -0.00009 0.00016 0.00025 0.00004 -0.00002 0.00006 -0.00014 0.00047 0.00055 0.00051 0.00067 0.00075 0.00072 0.00030 0.00038 0.00034 0.00014 0.00022 0.00000 0.00008 0.00008 0.00016 -0.00034 -0.00031 -0.00065 -0.00062 -0.00050 -0.00047 0.00001 -0.00002 -0.00008 -0.00010 0.00002 -0.00007 0.00010 0.00001 0.00002 0.00000 0.00005 0.00003 0.00002 -0.00003 0.00011 0.00005 -0.00001 0.00002 0.00001 0.00004 -0.00004 -0.00007 0.00000 -0.00003 -0.00021 0.00014 -0.00005 -0.00007 -0.00005 -0.00009 -0.00012 -0.00019 0.00016 0.00005 0.00017 0.00005 0.00004 -0.00007 0.00002 0.00003 -0.00006 0.00005 0.00001 0.00022 -0.00026 -0.00022 -0.00002 0.00007 0.00012 0.00003 -0.00005 0.00034 -0.00023 0.00028 0.00043 0.00037 0.00020 0.00005 -0.00001 -0.00004 0.00008 -0.00028 0.00027 -0.00016 -0.00008 -0.00011 0.00006 0.00002 -0.00001 -0.00009 -0.00024 0.00005 0.00026 0.00003 -0.00006 0.00004 -0.00006 -0.00006 0.00013 0.00002 -0.00001 0.00000 0.00001 0.00009 0.00004 -0.00012 0.00020 0.00028 -0.00048 0.00002 0.00010 -0.00012 0.00018 0.00006 -0.00024 -0.00027 0.00015 0.00012 -0.00064 -0.00075 0.00018 0.00005 -0.00122 -0.00109 -0.00141 -0.00235 -0.00222 -0.00254 0.00003 0.00011 0.00022 -0.00014 -0.00006 0.00005 0.00017 0.00024 0.00036 -0.00034 -0.00033 -0.00019 -0.00008 -0.00007 0.00007 -0.00016 -0.00015 -0.00002 0.00048 0.00057 0.00056 0.00038 0.00047 0.00046 0.00037 0.00046 0.00045 0.00006 0.00017 -0.00003 0.00008 0.00019 0.00030 -0.00064 -0.00057 -0.00068 -0.00061 -0.00062 -0.00055 0.00028 0.00021 0.00018 0.00011 -0.00015 -0.00014 -0.00004 -0.00004 -0.00016 -0.00017 -0.00009 -0.00010 -0.00016 -0.00004 -0.00016 -0.00004 -0.00013 0.00000 -0.00011 0.00002 0.00029 0.00017 0.00019 0.00006 -0.00052 0.00002 -0.00038 -0.00031 -0.00055 -0.00018 -0.00018 -0.00008 0.00049 0.00002 0.00027 0.00004 0.00008 0.00011 0.00002 -0.00004 0.00007 0.00005 -0.00002 0.00014 -0.00012 -0.00005 0.00035 0.00012 0.00014 0.00004 -0.00004 0.00035 0.00028 0.00093 0.00112 0.00072 0.00035 0.00007 0.00011 -0.00014 0.00005 -0.00044 0.00051 -0.00017 0.00009 -0.00003 -0.00025 -0.00018 0.00020 -0.00028 -0.00016 -0.00002 0.00001 0.00025 0.00013 -0.00033 0.00004 -0.00001 0.00001 0.00017 -0.00008 0.00022 -0.00013 0.00010 -0.00005 -0.00004 0.00029 0.00007 -0.00036 0.00013 -0.00024 0.00011 -0.00036 0.00063 -0.00028 -0.00036 0.00032 0.00003 -0.00095 -0.00101 0.00021 0.00005 -0.00152 -0.00140 -0.00183 -0.00430 -0.00417 -0.00460 -0.00047 -0.00065 -0.00039 -0.00070 -0.00088 -0.00062 -0.00012 -0.00030 -0.00004 -0.00031 -0.00022 -0.00028 0.00009 0.00018 0.00011 -0.00019 -0.00010 -0.00016 0.00095 0.00113 0.00108 0.00105 0.00123 0.00118 0.00066 0.00084 0.00079 0.00021 0.00039 -0.00003 0.00016 0.00027 0.00045 -0.00098 -0.00088 -0.00133 -0.00123 -0.00112 -0.00102 0.00029 0.00019 0.00010 0.00000 -0.00013 -0.00021 0.00005 -0.00003 -0.00014 -0.00017 -0.00004 -0.00007 -0.00014 -0.00007 -0.00005 0.00001 -0.00014 0.00002 -0.00010 0.00005 0.00025 0.00009 0.00019 0.00004 2.68042 1.86422 2.64746 1.87711 2.79691 1.94259 1.94059 2.91521 2.93872 2.09546 2.91723 2.09893 2.08770 2.88637 2.09565 2.10185 2.88686 2.09182 2.09810 2.68740 2.68459 2.68156 2.65153 2.07679 2.65213 2.06997 2.68261 1.95082 1.89422 1.96839 1.98490 1.93651 1.92007 1.98790 1.86906 1.90219 1.88442 1.89728 1.93732 1.89898 1.90236 1.91945 1.92885 1.87553 1.98355 1.91417 1.87407 1.92144 1.91160 1.85399 1.98144 1.92023 1.89760 1.91398 1.89698 1.84866 2.11731 2.08585 2.07979 2.11739 2.07909 2.08632 2.10518 2.08368 2.09432 2.11354 2.10636 2.06329 2.19139 1.99028 2.10151 2.10244 2.10074 2.08000 -0.00421 3.13838 3.14102 0.00011 -1.01171 1.12966 -3.05541 3.04681 -1.09500 1.00312 -2.99743 1.17128 -0.86902 1.09466 -1.01981 -3.06011 -0.96333 -3.07781 1.16508 -2.99635 1.12791 -0.87943 -0.84521 -3.00413 1.27171 1.20466 -0.95426 -2.96161 -0.81773 -2.97000 1.29593 1.28465 -0.86762 -2.88487 -2.93062 1.20029 -0.81696 0.34505 -2.82052 2.50001 -0.66556 -1.75077 1.36685 0.29815 -2.87330 2.45384 -0.71761 -1.81586 1.29587 -0.06185 3.10972 3.10364 -0.00798 -3.11063 0.02848 0.00750 -3.13657 -3.10876 0.03150 0.00352 -3.13941 3.14020 -0.00245 0.00111 -3.14154 -3.13935 0.00157 0.00355 -3.13872 -0.00374 3.13853 3.13879 -0.00212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000038 0.004409 0.000880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.431357e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 25 13 26 4 23 24 5 6 14 7 15 16 8 17 18 9 19 20 9 10 11 12 21 13 22 13 1.4187 0.9865 1.4012 0.9935 1.4804 1.0281 1.027 1.5427 1.5548 1.1089 1.5436 1.1107 1.1047 1.5273 1.109 1.1123 1.5276 1.1069 1.1103 1.422 1.4207 1.419 1.4029 1.0989 1.4034 1.0954 1.4196 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 13 4 4 23 3 3 3 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 9 7 7 8 8 8 12 9 9 13 1 1 10 2 2 11 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 25 26 23 24 24 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 10 10 8 11 11 12 21 21 13 22 22 10 13 13 11 12 12 111.7533 108.515 112.7272 113.6621 110.9126 109.9917 113.8945 107.0831 108.9958 107.9667 108.7309 110.9713 108.8132 108.9919 109.9781 110.5293 107.4705 113.6371 109.6896 107.3859 110.0916 109.5263 106.2112 113.5208 110.0404 108.7223 109.6634 108.688 105.9104 121.3173 119.4978 119.1706 121.3118 119.1264 119.5398 120.6016 119.3822 120.016 121.0894 120.6991 118.2114 125.5779 113.9983 120.4238 120.4814 120.3454 119.1732 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D66 D67 D68 D69 D70 D71 D72 25 25 26 26 23 23 23 24 24 24 3 3 3 6 6 6 14 14 14 3 3 3 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 4 4 17 17 18 18 5 5 19 19 20 20 6 6 10 10 6 6 9 9 7 7 8 8 8 8 21 21 9 9 22 22 1 1 10 1 1 2 2 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 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 10 13 11 12 5 6 14 5 6 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 12 21 12 21 13 22 13 22 1 13 1 13 2 12 2 12 2 11 2 -0.1871 179.8736 179.9553 0.0037 -57.8797 64.8049 -174.9574 174.8157 -62.4997 57.738 -171.7133 67.1467 -49.7685 62.7595 -58.3806 -175.2958 -55.1879 -176.328 66.7569 -171.6603 64.6372 -50.3716 -48.4318 -172.1344 72.8569 69.0329 -54.6697 -169.6784 -46.9071 -170.233 74.1895 73.5448 -49.7811 -165.3585 -167.9504 68.7237 -46.8537 19.7579 -161.6263 143.2415 -38.1427 -100.327 78.2889 17.1388 -164.5773 140.6708 -41.0453 -103.9772 74.3067 -3.5603 178.1627 177.8194 -0.4575 -178.2189 1.6437 0.4269 -179.7105 -178.1106 1.8147 0.2042 -179.8705 179.9283 -0.136 0.0666 -179.9978 -179.8636 0.0885 0.2093 -179.8386 -0.2288 179.819 179.8285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:7,5,6,11,10,9,8,4,13,12,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s8;s9;s1s10;s2s11s12;s4;s5;s5;s6;s6;s7;s7;s10;s11;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.778069 0.000000 7.346279 7.858673 0.000000 6.169705 6.462221 1.462100 0.000000 6.464697 6.170621 2.452393 1.529748 0.000000 4.890141 5.675449 2.461490 1.534957 2.510026 0.000000 5.673905 4.888322 3.799446 2.510632 1.528914 2.986990 0.000000 3.667826 4.166456 3.808324 2.540028 2.888687 1.509670 2.544290 0.000000 4.166630 3.667758 4.295743 2.888179 2.539007 2.545474 1.507915 1.406714 0.000000 2.380621 3.660822 4.965920 3.823483 4.283400 2.510553 3.822124 1.403259 2.426040 0.000000 3.660798 2.380430 5.698492 4.281568 3.823360 3.823513 2.508896 2.425942 1.403318 2.784193 0.000000 1.362058 2.391798 6.214273 4.957520 5.143026 3.801288 4.311850 2.430728 2.804656 1.394505 2.412174 0.000000 2.391850 1.362107 6.520669 5.140918 4.958538 4.313355 3.799429 2.804423 2.430665 2.412134 1.394338 1.391456 0.000000 6.319131 6.521076 2.082493 1.097556 2.152228 2.163182 2.712680 2.879862 3.110791 4.081088 4.391521 5.123693 5.249549 0.000000 6.565628 6.353980 2.737103 2.168051 1.098630 2.736977 2.160286 3.145849 2.905763 4.433138 4.109114 5.292021 5.160222 3.066332 0.000000 7.500588 7.024133 2.677813 2.177051 1.096925 3.472845 2.153615 3.937287 3.463076 5.339698 4.645031 6.164211 5.876208 2.523904 1.763480 0.000000 4.943945 6.128540 2.769244 2.158580 3.452208 1.097687 3.905965 2.143207 3.356404 2.687612 4.514739 4.046902 4.790599 2.424949 3.774950 4.303707 0.000000 5.144152 6.073415 2.642406 2.174280 2.856731 1.098447 3.534730 2.116178 3.115529 2.875147 4.323620 4.152283 4.738856 3.068744 2.645570 3.822590 1.769968 0.000000 6.131254 4.954179 4.589997 3.446969 2.147649 3.896186 1.096658 3.352333 2.144898 4.512813 2.697450 4.793596 4.054521 3.750407 2.400729 2.524835 4.888471 4.246112 0.000000 6.082413 5.146936 4.137692 2.854876 2.154992 3.546386 1.097316 3.125518 2.121365 4.333909 2.877002 4.746992 4.156574 2.620859 3.051670 2.404082 4.274144 4.300522 1.769689 0.000000 2.618067 4.542461 5.082307 4.170451 4.900924 2.696242 4.698428 2.157323 3.410450 1.088065 3.872241 2.154533 3.397604 4.457257 4.993318 5.953300 2.511298 2.897274 5.448714 5.207717 0.000000 4.538321 2.610822 6.310411 4.904502 4.176249 4.703680 2.701982 3.413050 2.161618 3.872173 1.088015 3.394827 2.150049 4.956948 4.482902 4.812355 5.456329 5.199817 2.534405 2.901226 4.960224 0.000000 7.470397 8.040636 1.019501 2.046798 2.659774 2.673275 4.090674 4.016486 4.535215 5.116895 5.918720 6.368908 6.707295 2.936853 2.513374 2.964797 3.126118 2.421726 4.726046 4.645319 5.189719 6.541987 0.000000 7.390515 8.213917 1.019343 2.043449 3.341549 2.622666 4.545068 4.079546 4.814077 5.046452 6.193325 6.372634 6.859156 2.397150 3.648851 3.636283 2.508514 2.836968 5.428286 4.811084 4.965681 6.905372 1.628487 0.000000 0.972594 3.736068 7.213151 6.165200 6.654384 4.770543 6.060581 3.782058 4.570835 2.383512 4.326843 1.914743 3.191219 6.345389 6.727734 7.713230 4.654485 4.953104 6.617442 6.498866 2.189670 5.290872 7.313320 7.138489 0.000000 2.261085 0.973152 8.361489 7.003649 6.861608 6.053606 5.669854 4.573643 4.337035 3.779655 3.179685 2.392143 1.906905 7.071559 7.011775 7.772111 6.384129 6.404788 5.812600 5.952782 4.486182 3.555133 8.524753 8.625937 3.228015 0.000000 1.8722561 0.4672587 0.3805318 -9.92016 -9.90002 -9.89878 -9.89848 -9.89119 -9.89013 -9.88885 -9.88416 -1.00699 -0.97726 -0.81957 -0.78409 -0.72395 -0.69781 -0.66217 -0.64279 -0.59265 -0.56168 -0.54747 -0.51599 -0.50577 -0.47524 -0.44181 -0.42643 -0.41501 -0.40225 -0.38774 -0.38618 -0.37768 -0.37211 -0.34931 -0.34299 -0.33473 -0.32375 -0.31916 -0.29995 -0.29350 -0.28245 -0.27606 -0.26418 -0.20402 -0.17804 -0.17469 -0.03048 -0.00572 0.01823 0.06450 0.07298 0.10046 0.10536 0.11140 0.11891 0.12606 0.13358 0.14269 0.15474 0.16602 0.17685 0.17995 0.19798 0.19946 0.20318 0.20859 0.21716 0.23480 0.24045 0.25085 0.26441 0.26997 0.28255 0.28808 0.29715 0.30619 0.31372 0.32782 0.34628 0.35351 0.37040 0.37226 0.37988 0.39182 0.40588 0.41197 0.41794 0.42169 0.42905 0.43199 0.43656 0.44975 0.47204 0.49448 0.50392 0.50544 0.51125 0.52750 0.53560 0.55626 0.55922 0.62307 0.63071 0.65100 0.67740 0.68037 0.69011 0.73024 0.74155 0.76056 0.77268 0.77889 0.80640 0.83987 0.86631 0.89420 0.90987 0.94850 0.96326 0.97401 0.98589 0.99895 1.01235 1.01531 1.04341 1.06893 1.09282 1.11761 1.12317 1.13249 1.13973 1.19224 1.22071 1.30922 1.31789 1.38184 1.41084 1.45885 1.57795 1.72551 1.75710 22.30062 22.52447 22.57052 22.61233 22.62924 22.69009 22.69442 22.72801 22.74428 22.82707 31.51288 41.51693 41.53682 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 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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 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 H 1S|2S|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 1.13217 0.85960 0.93777 0.88253 1.16123 1.01074 1.32866 0.39196 0.21852 0.53248 1.13223 0.85950 0.94629 0.88440 0.99546 1.17490 1.31614 0.20555 0.38240 0.52316 1.15941 0.83093 0.84601 0.79279 1.06876 1.02324 0.97064 0.38468 0.26875 0.15804 1.17433 0.81415 0.72978 0.54763 0.80455 0.87046 0.92710 0.03525 0.01281 0.23864 1.17425 0.81419 0.72347 0.61942 0.89654 0.88109 0.90325 0.15340 0.11684 0.17071 1.17424 0.81406 0.72433 0.63568 0.88016 0.89872 0.91570 0.14822 0.20048 0.20752 1.17420 0.81417 0.72289 0.63779 0.87139 0.90370 0.92640 0.09932 0.17895 0.22694 1.17431 0.81385 0.74938 0.40491 0.90744 0.91552 0.79004 -0.11030 -0.16820 0.19516 1.17432 0.81386 0.75014 0.40314 0.91602 0.91190 0.78260 -0.11057 -0.19144 0.21240 1.17425 0.81401 0.73909 0.56263 0.91922 0.92212 0.82594 0.12007 0.23010 0.29529 1.17427 0.81402 0.74466 0.55345 0.91704 0.93962 0.80122 0.10083 0.22618 0.25813 1.17425 0.81395 0.76630 0.26580 0.84357 0.89501 0.86648 0.04377 -0.04586 0.21137 1.17430 0.81395 0.77087 0.27339 0.82484 0.91829 0.85183 -0.00554 0.02560 0.19958 0.52247 0.23154 0.51765 0.28155 0.51607 0.24824 0.51855 0.26896 0.51565 0.26508 0.51784 0.25642 0.51663 0.25574 0.51983 0.25887 0.51527 0.22294 0.51053 0.24662 0.51223 0.23813 0.48743 0.14187 0.48663 0.13726 0.0081 3.4628 -0.6059 3.5154 -86.6551 -66.2669 -77.9094 4.3030 2.6101 -0.4220 -9.7113 10.6769 -0.9656 4.3030 2.6101 -0.4220 95.8731 26.2003 0.9308 2.1980 35.2567 -14.2503 -2.2020 -0.1254 0.5936 0.8016 -3028.1005 -664.5215 -119.8431 -9.0255 64.2358 62.5119 3.8586 -1.9798 -0.9926 -528.5468 -460.4621 -150.6214 -6.1474 -8.8197 -4.9501 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 0 166.11249999999995 AuxInfo=1/0/N:7,5,6,11,10,9,8,4,13,12,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s8;s9;s1s10;s2s11s12;s4;s5;s5;s6;s6;s7;s7;s10;s11;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705882 0.000000 7.584928 8.014340 0.000000 6.334569 6.577813 1.480356 0.000000 6.596896 6.270127 2.476481 1.542706 0.000000 5.056283 5.772930 2.544335 1.554844 2.521707 0.000000 5.767480 4.974525 3.840277 2.543057 1.543586 3.010902 0.000000 3.789517 4.246210 3.897774 2.579653 2.915925 1.527343 2.571713 0.000000 4.242290 3.738245 4.372245 2.932421 2.568727 2.571538 1.527620 1.422036 0.000000 2.509370 3.728971 5.079170 3.876219 4.330754 2.547156 3.864798 1.420692 2.451523 0.000000 3.680145 2.434679 5.790258 4.342417 3.867281 3.866175 2.541179 2.454727 1.419048 2.814152 0.000000 1.418693 2.447119 6.327672 5.016132 5.193758 3.843011 4.355088 2.452732 2.828219 1.402941 2.434526 0.000000 2.380367 1.401177 6.637474 5.214633 5.015426 4.371875 3.842795 2.845040 2.457603 2.449606 1.403369 1.419597 0.000000 6.439602 6.599241 2.094140 1.108855 2.159825 2.180458 2.719214 2.894136 3.120520 4.101145 4.418132 5.145859 5.286000 0.000000 6.701221 6.457063 2.774565 2.172257 1.110687 2.727564 2.188104 3.162300 2.939024 4.475759 4.157356 5.342657 5.220218 3.076030 0.000000 7.639100 7.145159 2.636166 2.170160 1.104719 3.480466 2.190676 3.972853 3.510198 5.393405 4.711737 6.227429 5.951249 2.524047 1.786268 0.000000 5.122614 6.242132 2.846528 2.192993 3.484735 1.108960 3.959380 2.173996 3.405402 2.718233 4.581261 4.091623 4.866104 2.478714 3.774811 4.329867 0.000000 5.382845 6.211669 2.703750 2.165228 2.837372 1.112276 3.549712 2.169231 3.160976 2.975683 4.391173 4.253152 4.840148 3.074902 2.592682 3.789850 1.776420 0.000000 6.209430 5.025473 4.653769 3.497835 2.186081 3.936374 1.106917 3.389196 2.167229 4.565540 2.717786 4.840724 4.088813 3.772273 2.463768 2.590076 4.952826 4.278740 0.000000 6.180809 5.246310 4.159314 2.892781 2.171535 3.589424 1.110273 3.174331 2.157134 4.391563 2.926317 4.805105 4.214564 2.631125 3.084665 2.433145 4.355186 4.333447 1.769684 0.000000 2.785438 4.616518 5.205494 4.223905 4.955112 2.737470 4.749384 2.181285 3.446009 1.098929 3.913080 2.172181 3.445387 4.480504 5.042025 6.007944 2.527028 3.015708 5.514468 5.270701 0.000000 4.530154 2.643066 6.408116 4.981260 4.236152 4.758707 2.750209 3.453582 2.191030 3.909314 1.095359 3.419000 2.150023 5.002862 4.548169 4.902246 5.538922 5.268692 2.559934 2.966432 5.008216 0.000000 7.830521 8.295360 1.028065 2.103408 2.706094 2.838857 4.177840 4.199175 4.691528 5.341392 6.093843 6.593969 6.923809 2.979834 2.577669 2.905338 3.268118 2.577077 4.832842 4.703290 5.430519 6.710111 0.000000 7.771089 8.473447 1.027011 2.113424 3.399877 2.834251 4.632314 4.282444 4.973750 5.288399 6.372097 6.608329 7.082728 2.421699 3.737105 3.589408 2.724177 3.054896 5.534602 4.856126 5.229657 7.074817 1.692754 0.000000 0.986492 3.690532 7.593876 6.460786 6.914117 5.066440 6.268903 4.017163 4.751555 2.610243 4.427936 2.005796 3.236566 6.594626 6.987187 7.977627 4.955121 5.326286 6.807458 6.709217 2.471691 5.361532 7.818328 7.668105 0.000000 2.154880 0.993487 8.528196 7.124551 6.970133 6.155257 5.766839 4.656902 4.415558 3.847364 3.244479 2.450261 1.958167 7.154712 7.122616 7.900709 6.495679 6.554849 5.899780 6.063496 4.556425 3.604018 8.798122 8.904927 3.116244 0.000000 1.8826079 0.4459494 0.3667908 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5109 LenP2D= 17727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.61D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.011515510943 -593.080710278509 -0.069194767566 -593.259480545555 -0.178770267046 -593.271039163203 -0.011558617648 -593.283748562364 -0.012709399161 -593.284860129816 -0.001111567452 -593.284898978330 -0.000038848513 -593.284907383055 -0.000008404726 -593.284908230085 -0.000000847029 -593.285031901254 -0.000123671169 -593.285032133261 -0.000000232007 -593.285032104083 0.000000029178 -593.285032171358 -0.000000067275 -593.285032174846 -0.000000003488 -593.285032174947 -0.000000000100 -593.285032174967 -0.000000000020 -593.285032174971 -0.000000000004 -593.285032175 17 5.912493337691e+02 -2.970493430493e+03 9.930970797950e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19915388e-03 1.36235564e+00 -2.38384410e-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 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 0.041659331 0.002619538 0.000136482 0.020461434 -0.020474542 0.000835045 -0.013267456 0.001794730 0.003121953 0.001047734 -0.001369732 -0.008638728 0.001221928 -0.003030436 0.004298668 0.008823297 -0.005849760 0.005025218 -0.001422704 -0.000310100 -0.002886398 -0.001858005 0.006201740 -0.001587254 -0.000480284 -0.003558869 0.001729549 -0.006383636 -0.007315239 0.001317920 -0.002840481 -0.001200809 -0.000919037 -0.035682247 0.007747537 -0.000990685 -0.010939510 -0.007497698 0.000563659 0.000656438 -0.001677655 0.006184665 -0.000462922 0.003356329 -0.007051529 -0.006147237 -0.000137097 0.002054899 -0.000760369 0.007089546 0.002582041 -0.006614613 0.002574697 -0.006649901 0.002428590 -0.006611500 -0.001237424 -0.001873346 -0.004994658 0.006321468 -0.000650425 0.008154522 0.000137700 0.003300561 -0.004255039 -0.000179967 -0.003628505 -0.002876916 -0.012029635 -0.005514393 0.008964270 0.008407609 0.002589955 0.013592397 -0.000391867 0.016336867 0.009064745 -0.000154449 0.041659331 0.008845010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -593.298108927886 -593.298127282970 -0.000018355084 -593.298126015084 0.000001267886 -593.298128232532 -0.000002217448 -593.298128273417 -0.000000040885 -593.298128286081 -0.000000012664 -593.298128286602 -0.000000000521 -593.298128286666 -0.000000000064 -593.298128286668 -0.000000000002 -593.298128287 9 5.903861823083e+02 -2.946382356727e+03 9.816910919794e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13226 0.85954 0.93966 0.90192 1.11219 1.02158 1.33087 0.39412 0.25150 0.54582 1.13230 0.85946 0.94768 0.89999 0.97905 1.16441 1.31282 0.22284 0.38848 0.52956 1.15934 0.83108 0.83506 0.78241 1.02819 1.06466 0.97469 0.35727 0.34106 0.18176 1.17439 0.81417 0.72849 0.55631 0.79070 0.86259 0.92097 0.02774 0.02031 0.22370 1.17429 0.81421 0.72268 0.63087 0.89075 0.87305 0.89747 0.15435 0.11075 0.17133 1.17429 0.81409 0.72261 0.65930 0.86702 0.89319 0.90878 0.12575 0.20300 0.20496 1.17425 0.81419 0.72125 0.66042 0.86192 0.89607 0.91954 0.10085 0.18082 0.21734 1.17436 0.81390 0.74834 0.43664 0.89552 0.90644 0.78827 -0.09960 -0.20043 0.20089 1.17437 0.81389 0.74925 0.43405 0.90530 0.90415 0.77636 -0.10258 -0.19942 0.21640 1.17429 0.81406 0.73942 0.55877 0.90463 0.92419 0.81743 0.09765 0.21777 0.29103 1.17430 0.81404 0.74446 0.56165 0.90808 0.93625 0.79771 0.10004 0.21905 0.26146 1.17437 0.81399 0.76345 0.32486 0.81542 0.87875 0.85977 0.00984 -0.01267 0.22308 1.17438 0.81398 0.76820 0.32655 0.81001 0.90745 0.83593 -0.00443 0.01970 0.20584 0.51768 0.25631 0.51295 0.29343 0.51244 0.25395 0.51389 0.27565 0.50996 0.28201 0.51339 0.26352 0.51114 0.26815 0.51371 0.26130 0.51190 0.23183 0.50272 0.24431 0.50352 0.23638 0.48005 0.15010 0.47368 0.14487 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 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 -0.489452 -0.436595 -0.555533 -0.119369 -0.439746 -0.572990 -0.546635 0.335674 0.328210 -0.539248 -0.517042 0.149144 0.142397 0.226008 0.193622 0.233618 0.210457 0.208033 0.223091 0.220714 0.224996 0.256274 0.252973 0.260100 0.369854 0.381445 0.00000 -1.90948668e-01 1.43853957e+00 -2.15391729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4853 3.6564 -0.5475 3.7289 -82.2434 -66.2878 -78.5021 5.0717 2.4843 -0.0833 -6.5656 9.3900 -2.8244 5.0717 2.4843 -0.0833 72.8579 25.7313 1.3292 5.9303 50.1079 -14.4743 -4.2687 -0.1606 1.7777 -0.3470 -3001.4419 -664.0317 -122.0379 -11.8099 62.9435 75.9181 5.2321 -5.8345 -1.4257 -526.9844 -481.5500 -151.7826 -0.4020 -13.2641 -6.1136 0 -593.2981283 8.662E-9 8.293E-5 -4.88139,6.9812311,-2.0998411,3.7706907,1.8469849,-0.0619434 C01 [X(C10H13N1O2)] -0.1909487 1.4385396 -0.2153917 @ -0.000242160 -0.000076613 0.000016802 -0.000055008 0.000064538 0.000003596 0.000089110 0.000039269 -0.000015177 -0.000183738 -0.000105865 -0.000068907 -0.000004315 0.000100855 0.000060993 0.000075899 0.000037967 -0.000036847 0.000056830 -0.000065291 0.000029965 0.000084057 0.000187578 -0.000030848 0.000041413 -0.000121901 0.000023981 -0.000231737 -0.000127383 0.000014810 -0.000063814 -0.000014947 0.000001204 0.000426968 0.000046205 0.000011023 0.000128832 0.000071008 -0.000018191 0.000017002 0.000036614 0.000014616 -0.000009913 0.000005238 -0.000022777 -0.000016338 -0.000024293 0.000001474 -0.000004970 0.000003059 0.000030188 -0.000011050 -0.000012607 -0.000001669 -0.000012951 -0.000000670 -0.000035266 -0.000010092 -0.000004600 0.000001279 0.000040254 0.000049202 0.000000801 -0.000005534 -0.000023817 0.000001515 -0.000009570 0.000012866 -0.000002300 -0.000043024 -0.000017632 0.000026463 0.000032502 0.000034059 -0.000013554 -0.000088655 -0.000092839 0.000006824 166.11249999999995 AuxInfo=1/0/N:7,5,6,11,10,9,8,4,13,12,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s8;s9;s1s10;s2s11s12;s4;s5;s5;s6;s6;s7;s7;s10;s11;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000003153 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:7,5,6,11,10,9,8,4,13,12,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s8;s9;s1s10;s2s11s12;s4;s5;s5;s6;s6;s7;s7;s10;s11;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18100.inp" -scrdir="/scratch/" chk=000003153-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 000003153 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 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 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 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 (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| 0.000427 0.000083 0.009629 0.002124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.029525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 781.0069489934 156 364 156 48 48 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 26 26 26 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 0 166.11249999999995 AuxInfo=1/0/N:7,5,6,11,10,9,8,4,13,12,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s8;s9;s1s10;s2s11s12;s4;s5;s5;s6;s6;s7;s7;s10;s11;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705882 0.000000 7.584928 8.014340 0.000000 6.334569 6.577814 1.480356 0.000000 6.596896 6.270128 2.476481 1.542706 0.000000 5.056283 5.772930 2.544335 1.554844 2.521706 0.000000 5.767480 4.974525 3.840278 2.543057 1.543587 3.010902 0.000000 3.789517 4.246210 3.897774 2.579653 2.915925 1.527343 2.571713 0.000000 4.242289 3.738245 4.372245 2.932422 2.568728 2.571537 1.527621 1.422035 0.000000 2.509370 3.728972 5.079170 3.876219 4.330755 2.547155 3.864799 1.420692 2.451522 0.000000 3.680145 2.434679 5.790258 4.342418 3.867281 3.866175 2.541178 2.454727 1.419048 2.814153 0.000000 1.418693 2.447118 6.327672 5.016132 5.193759 3.843011 4.355088 2.452733 2.828219 1.402942 2.434526 0.000000 2.380367 1.401178 6.637474 5.214634 5.015426 4.371874 3.842795 2.845040 2.457603 2.449606 1.403369 1.419596 0.000000 6.439602 6.599241 2.094140 1.108855 2.159825 2.180458 2.719215 2.894136 3.120520 4.101145 4.418132 5.145859 5.286000 0.000000 6.701221 6.457062 2.774565 2.172256 1.110686 2.727564 2.188104 3.162300 2.939023 4.475758 4.157355 5.342656 5.220217 3.076030 0.000000 7.639100 7.145159 2.636166 2.170160 1.104719 3.480466 2.190677 3.972853 3.510199 5.393405 4.711737 6.227429 5.951249 2.524047 1.786268 0.000000 5.122614 6.242132 2.846528 2.192993 3.484734 1.108961 3.959380 2.173996 3.405402 2.718232 4.581261 4.091624 4.866103 2.478714 3.774811 4.329867 0.000000 5.382845 6.211669 2.703750 2.165227 2.837371 1.112275 3.549712 2.169230 3.160975 2.975682 4.391173 4.253152 4.840148 3.074901 2.592681 3.789850 1.776420 0.000000 6.209430 5.025473 4.653769 3.497835 2.186081 3.936373 1.106916 3.389195 2.167229 4.565540 2.717786 4.840724 4.088813 3.772273 2.463767 2.590076 4.952826 4.278740 0.000000 6.180809 5.246310 4.159314 2.892781 2.171536 3.589424 1.110273 3.174330 2.157134 4.391562 2.926317 4.805104 4.214563 2.631125 3.084664 2.433146 4.355185 4.333446 1.769684 0.000000 2.785439 4.616518 5.205494 4.223905 4.955112 2.737470 4.749384 2.181285 3.446009 1.098929 3.913081 2.172182 3.445387 4.480503 5.042025 6.007944 2.527028 3.015708 5.514468 5.270700 0.000000 4.530153 2.643066 6.408116 4.981260 4.236152 4.758706 2.750208 3.453582 2.191029 3.909314 1.095358 3.418999 2.150023 5.002863 4.548168 4.902246 5.538921 5.268691 2.559934 2.966432 5.008216 0.000000 7.830521 8.295360 1.028065 2.103408 2.706093 2.838858 4.177841 4.199175 4.691528 5.341392 6.093843 6.593970 6.923810 2.979834 2.577670 2.905339 3.268118 2.577076 4.832842 4.703291 5.430519 6.710111 0.000000 7.771088 8.473448 1.027011 2.113424 3.399876 2.834252 4.632315 4.282444 4.973750 5.288399 6.372097 6.608329 7.082728 2.421699 3.737105 3.589408 2.724177 3.054895 5.534602 4.856126 5.229657 7.074817 1.692754 0.000000 0.986492 3.690531 7.593876 6.460786 6.914117 5.066439 6.268902 4.017162 4.751554 2.610242 4.427936 2.005796 3.236566 6.594625 6.987186 7.977627 4.955120 5.326286 6.807457 6.709216 2.471691 5.361531 7.818328 7.668105 0.000000 2.154880 0.993487 8.528196 7.124551 6.970133 6.155257 5.766839 4.656903 4.415557 3.847364 3.244479 2.450261 1.958167 7.154712 7.122615 7.900709 6.495679 6.554849 5.899781 6.063495 4.556425 3.604018 8.798122 8.904927 3.116244 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:7,5,6,11,10,9,8,4,13,12,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3/rA:26OONCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s8;s9;s1s10;s2s11s12;s4;s5;s5;s6;s6;s7;s7;s10;s11;s3;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8826080 0.4459494 0.3667908 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= 5460 NPrTT= 27807 LenC2= 5109 LenP2D= 17727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.61D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.042568142296 -593.100895735146 -0.058327592850 -593.271969143534 -0.171073408387 -593.283974327955 -0.012005184421 -593.296810842956 -0.012836515001 -593.297961770475 -0.001150927520 -593.298013263032 -0.000051492556 -593.298022114457 -0.000008851425 -593.298023183032 -0.000001068575 -593.298125333247 -0.000102150215 -593.298125557589 -0.000000224341 -593.298125533220 0.000000024369 -593.298125613384 -0.000000080164 -593.298125618718 -0.000000005334 -593.298125618846 -0.000000000128 -593.298125618873 -0.000000000027 -593.298125618878 -0.000000000005 -593.298125619 17 5.903861990475e+02 -2.946382372676e+03 9.816910990160e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 2.90D+02 9.52D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 1.01D+02 2.05D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 3.43D-01 5.99D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 2.48D-04 1.62D-03. 45 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 2.60D-08 1.82D-05. 4 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 1.42D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 7.31D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 363 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.901 -0.815 125.873 -1.359 -0.757 69.210 284.439 1.218 243.660 -2.965 -3.241 115.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1092.800S 2017-04-12T21:40:25.000+02:00 -18.80422 -18.78062 -13.96959 -9.96458 -9.95846 -9.92511 -9.90702 -9.90631 -9.90548 -9.89503 -9.89483 -9.89466 -9.88774 -0.98276 -0.95364 -0.80529 -0.77725 -0.71802 -0.69231 -0.65793 -0.63942 -0.58385 -0.55517 -0.54244 -0.50897 -0.49270 -0.47038 -0.43857 -0.42305 -0.40919 -0.39821 -0.38499 -0.37614 -0.37095 -0.36909 -0.34667 -0.33699 -0.33369 -0.32313 -0.30652 -0.29710 -0.29167 -0.28291 -0.27425 -0.26233 -0.20540 -0.17839 -0.17362 -0.03143 -0.01434 0.01291 0.06282 0.07129 0.09867 0.10170 0.10522 0.11653 0.12244 0.12762 0.14002 0.15096 0.15648 0.16767 0.17343 0.18042 0.18832 0.19462 0.20201 0.20749 0.22130 0.22566 0.24152 0.25475 0.26781 0.27908 0.28517 0.29311 0.30484 0.31314 0.32313 0.34535 0.34937 0.36538 0.36801 0.37271 0.38835 0.40396 0.40726 0.40988 0.41380 0.42260 0.42627 0.42846 0.44460 0.46783 0.48630 0.49298 0.49929 0.50545 0.52866 0.53322 0.55039 0.56109 0.60023 0.62170 0.63050 0.66594 0.67047 0.67994 0.72480 0.74249 0.76174 0.76996 0.77487 0.80054 0.84157 0.87694 0.88404 0.89764 0.94105 0.96438 0.96590 0.97093 0.99365 1.00818 1.01368 1.03668 1.07049 1.10207 1.10332 1.12331 1.12767 1.13345 1.17770 1.21371 1.29868 1.31322 1.35596 1.39666 1.46212 1.56087 1.70172 1.75616 22.29364 22.52156 22.56700 22.59795 22.62577 22.67690 22.68834 22.71146 22.73008 22.80646 31.50282 41.50439 41.53501 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 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 -0.489452 -0.436595 -0.555527 -0.119392 -0.439744 -0.572981 -0.546626 0.335662 0.328227 -0.539251 -0.517038 0.149140 0.142393 0.226011 0.193622 0.233619 0.210457 0.208031 0.223089 0.220712 0.224996 0.256276 0.252972 0.260099 0.369854 0.381446 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.119598 -0.055149 -0.042456 0.106620 -0.012504 -0.154493 -0.102825 0.335662 0.328227 -0.314255 -0.260762 0.149140 0.142393 0.00000 -1.95245398e-01 -1.43849801e+00 2.11812619e-01 1.64901283e+02 -8.14959772e-01 1.25872914e+02 -1.35889716e+00 -7.56512564e-01 6.92097204e+01 0.0002 0.0004 0.0009 4.6949 8.3672 20.3599 65.3155 100.7511 184.4542 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.9222 100.7333 184.4528 195.9064 208.9141 245.7953 255.7596 271.8018 275.9055 321.9544 352.7246 374.0492 427.6034 430.1102 443.7961 482.9002 492.1994 544.0732 610.3339 627.0758 638.1039 701.8417 708.9392 740.6138 790.6909 823.4833 835.1799 874.6292 898.1394 922.2017 985.3497 1017.5840 1066.7472 1085.5570 1111.5864 1131.5405 1132.7753 1144.0053 1168.1832 1185.3901 1216.3989 1232.1403 1259.1310 1266.3105 1277.6727 1322.5277 1329.7353 1334.9975 1337.7192 1387.4786 1408.6419 1441.9612 1452.1682 1462.1778 1474.5788 1514.5370 1612.9906 1632.6581 1636.1093 2938.2828 2959.3764 2965.9147 2985.7494 3007.6548 3022.2322 3059.0497 3101.5762 3146.9366 3421.0989 3526.2596 3547.1080 3623.5146 4.1202 3.3705 3.8298 2.3849 2.3632 1.5013 1.2590 2.0956 5.0781 3.7197 4.5092 4.1747 2.5450 4.0449 2.3650 1.1121 3.2513 4.0388 4.0850 4.6229 1.5114 3.9012 3.7916 5.7206 2.6617 1.7832 1.7753 1.4478 1.8574 1.7871 2.5364 1.6095 2.5900 2.8761 2.4044 1.6248 1.2259 1.3800 1.3449 1.9593 1.5748 1.6686 1.5933 1.4092 1.7251 1.6616 1.4538 2.0221 1.3669 1.5767 5.0062 2.4142 1.2668 1.1383 1.0943 3.4364 7.0518 7.0239 1.0953 1.0634 1.0667 1.0661 1.0840 1.0955 1.0947 1.0973 1.0909 1.0918 1.0445 1.0649 1.0963 1.0665 0.0102 0.0202 0.0768 0.0539 0.0608 0.0534 0.0485 0.0912 0.2278 0.2272 0.3305 0.3441 0.2742 0.4409 0.2744 0.1528 0.4641 0.7044 0.8965 1.0710 0.3626 1.1322 1.1228 1.8487 0.9805 0.7125 0.7296 0.6526 0.8827 0.8955 1.4509 0.9819 1.7365 1.9969 1.7504 1.2257 0.9268 1.0641 1.0813 1.6221 1.3728 1.4925 1.4883 1.3314 1.6592 1.7123 1.5146 2.1233 1.4412 1.7884 5.8528 2.9576 1.5740 1.4339 1.4019 4.6442 10.8096 11.0312 1.7274 5.4093 5.5042 5.5256 5.6935 5.8387 5.8913 6.0499 6.1830 6.3702 7.2027 7.8015 8.1272 8.2506 0.6381 0.3100 8.2306 6.6846 11.1050 47.9550 122.0118 37.5549 6.1263 20.5267 3.7075 3.3236 13.1944 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