Gaussian 09 GINC-KIMIK2077 CBGUSER 000264800 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.10059999999993 0 1 AuxInfo=1/0/N:14,12,9,8,6,7,11,10,13,5,2,1,3,4/CRV:7.3,8.3,9.3,11.1,12.1,14.1/rA:27O1O1OO1NCCCCC3C3CC3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s1s5;s2s7s10;s9;s3s4s7;s12;s6;s6;s7;s8;s8;s9;s9;s12;s12;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6695.inp" -scrdir="/scratch/" chk=000264800.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000264800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 12 14 14 14 10 11 13 27 13 6 8 10 7 15 16 11 13 17 9 18 19 12 20 21 11 14 22 23 24 25 26 1.2065 1.1908 1.3705 0.9986 1.2059 1.4884 1.4804 1.3929 1.5476 1.1106 1.115 1.5413 1.5047 1.1256 1.5361 1.1121 1.1185 1.5343 1.1095 1.1065 1.5566 1.5263 1.1077 1.1088 1.0963 1.096 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 8 5 5 5 7 7 15 6 6 6 11 11 13 5 5 5 9 9 18 8 8 8 12 12 20 1 1 5 2 2 7 9 9 9 14 14 22 3 3 4 12 12 12 24 24 25 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 27 8 10 10 7 15 16 15 16 16 11 13 17 13 17 17 9 18 19 18 19 19 12 20 21 20 21 21 5 11 11 7 10 10 14 22 23 22 23 23 4 7 7 24 25 26 25 26 26 112.8753 120.1482 114.2712 123.4625 105.1456 109.837 111.048 111.4583 111.5844 107.7891 105.8106 111.5406 110.6012 112.3055 107.276 109.1962 112.2283 108.5816 107.4879 111.0247 110.1426 107.1818 110.7984 109.8574 110.7384 109.829 109.99 105.4959 126.0878 127.027 106.8075 126.2091 126.9006 106.888 111.4383 110.1428 109.8859 109.6742 109.5565 105.996 121.0786 109.3099 129.5903 111.1625 111.843 111.652 107.3845 107.2456 107.3053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 8 8 8 10 10 10 6 6 6 10 10 10 6 6 8 8 5 5 5 15 15 15 16 16 16 6 6 13 13 17 17 6 6 11 11 17 17 5 5 5 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 1 1 5 5 9 9 9 22 22 22 23 23 23 3 3 5 5 5 5 5 5 5 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 14 14 14 4 7 7 15 16 7 15 16 9 18 19 9 18 19 1 11 1 11 11 13 17 11 13 17 11 13 17 2 10 2 10 2 10 3 4 3 4 3 4 12 20 21 12 20 21 12 20 21 14 22 23 14 22 23 14 22 23 2 7 2 7 24 25 26 24 25 26 24 25 26 -3.9283 177.5933 -174.5759 65.3883 -53.7443 -10.5546 -130.5905 110.277 74.1787 -48.9331 -164.5703 -88.3151 148.5731 32.9359 -176.5029 6.5279 -13.082 169.9487 9.8107 132.2132 -106.0498 128.7665 -108.831 12.906 -110.6678 11.7348 133.4717 174.1384 -6.3743 52.2255 -128.2872 -67.7597 111.7276 136.4131 -41.8957 -104.9966 76.6945 13.8667 -164.4421 -179.8594 58.6084 -57.5265 -58.133 -179.6652 64.2 60.4264 -61.1058 -177.2406 179.8463 57.889 -58.5222 -58.6048 179.4379 63.0267 57.0781 -64.8792 178.7096 2.8251 -176.6577 179.7572 0.2745 179.7446 -60.2326 60.0273 -58.0275 61.9953 -177.7448 57.9221 177.9449 -61.7952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5551 LenP2D= 18725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.71D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00228 0.00288 0.00312 0.00412 0.00419 0.00622 0.00820 0.02067 0.02269 0.02698 0.03538 0.03588 0.03984 0.04032 0.04187 0.04605 0.04817 0.04844 0.04969 0.05280 0.05517 0.05554 0.05746 0.06667 0.08064 0.08317 0.08638 0.09092 0.09618 0.12029 0.12191 0.12759 0.13253 0.15966 0.15999 0.16006 0.16232 0.21442 0.21659 0.21951 0.22256 0.22535 0.24446 0.24688 0.24951 0.25013 0.25794 0.25988 0.27855 0.28690 0.29165 0.29626 0.30637 0.31232 0.31767 0.32077 0.32265 0.32362 0.32590 0.32689 0.32728 0.32850 0.33061 0.33257 0.34062 0.34115 0.34180 0.35436 0.45326 0.48178 0.50033 0.83938 1.01051 1.06792 RFO step: Lambda=-3.56589132D-08. 1 2 0.00113350 0.00000072 0.00000052 0.00000013 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 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 D67 D68 D69 D70 2.38071 2.34539 2.63182 1.88158 2.36383 2.79447 2.77724 2.61995 2.92415 2.08843 2.08995 2.95413 2.86292 2.08911 2.92571 2.09572 2.08866 2.92083 2.09179 2.09507 2.91508 2.91711 2.09653 2.09479 2.08825 2.09047 2.08969 1.91760 2.12883 2.01287 2.13786 1.83097 1.92147 1.93889 1.95883 1.91820 1.89556 1.81861 1.98546 1.95085 1.96263 1.84706 1.89441 1.98012 1.89670 1.85982 1.91788 1.91676 1.88981 1.94789 1.90163 1.92206 1.91572 1.90652 1.86833 2.22149 2.20873 1.85296 2.21570 2.19761 1.86980 1.96351 1.90998 1.90672 1.91130 1.91146 1.85786 2.15218 1.92999 2.20068 1.94210 1.93958 1.93742 1.88133 1.88119 1.87954 -0.06994 3.04579 3.01786 0.90688 -1.19357 -0.21299 -2.32397 1.85877 1.24236 -0.89651 -2.92945 -1.80357 2.34075 0.30780 -3.07841 0.06492 -0.02658 3.11675 0.25803 2.40135 -1.72870 2.34419 -1.79567 0.35746 -1.82764 0.31569 2.46882 2.92494 -0.22938 0.76674 -2.38757 -1.29876 1.83011 2.68674 -0.48159 -1.53425 1.58060 0.50317 -2.66517 3.13957 1.02128 -1.02300 -1.01651 -3.13480 1.10411 1.06055 -1.05774 -3.10202 3.13915 1.01038 -1.01736 -1.03393 3.12048 1.09274 1.00956 -1.11921 3.13623 0.09971 -3.02933 -3.04360 0.11054 3.14030 -1.04615 1.04520 -1.01486 1.08188 -3.10996 1.01633 3.11306 -1.07878 0.00002 -0.00005 -0.00006 -0.00001 -0.00004 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00024 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00001 0.00003 0.00005 -0.00003 0.00003 -0.00003 -0.00029 0.00021 0.00011 -0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00005 0.00002 -0.00003 -0.00004 0.00002 0.00003 0.00000 -0.00010 0.00007 0.00002 -0.00019 0.00010 0.00008 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00019 -0.00042 -0.00042 -0.00042 0.00038 0.00038 0.00038 -0.00016 -0.00009 -0.00014 -0.00102 -0.00095 -0.00100 -0.00041 -0.00028 0.00039 0.00053 -0.00031 -0.00067 -0.00052 -0.00033 -0.00069 -0.00054 -0.00025 -0.00061 -0.00045 0.00034 0.00015 0.00049 0.00030 0.00038 0.00019 -0.00069 -0.00087 -0.00091 -0.00110 -0.00076 -0.00094 0.00007 0.00005 0.00009 0.00002 0.00000 0.00004 0.00007 0.00005 0.00009 0.00005 0.00005 0.00003 0.00004 0.00004 0.00003 0.00007 0.00007 0.00005 0.00001 0.00020 -0.00013 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00008 -0.00001 -0.00007 -0.00008 -0.00003 -0.00002 0.00002 -0.00005 0.00007 -0.00005 0.00001 0.00000 0.00016 0.00005 -0.00002 0.00000 0.00003 -0.00002 -0.00009 0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00002 0.00011 -0.00004 0.00002 0.00003 0.00002 -0.00005 0.00001 -0.00001 0.00006 -0.00002 0.00001 0.00002 0.00006 -0.00006 -0.00004 0.00000 0.00001 0.00008 -0.00010 -0.00001 0.00005 -0.00002 -0.00003 0.00005 0.00003 0.00001 -0.00002 -0.00004 -0.00001 0.00002 0.00000 -0.00006 0.00007 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00009 -0.00005 -0.00004 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00004 0.00006 0.00012 0.00008 0.00011 0.00016 -0.00102 -0.00106 -0.00102 -0.00107 -0.00111 -0.00107 -0.00004 0.00001 0.00000 0.00005 -0.00014 -0.00019 -0.00012 -0.00019 -0.00024 -0.00017 -0.00019 -0.00024 -0.00017 0.00012 0.00015 0.00012 0.00014 0.00017 0.00020 0.00028 0.00036 0.00026 0.00035 0.00018 0.00027 0.00010 0.00007 0.00007 0.00019 0.00016 0.00016 0.00019 0.00016 0.00016 0.00000 0.00001 0.00001 0.00006 0.00006 0.00006 0.00000 0.00000 0.00001 -0.00003 -0.00006 -0.00008 -0.00010 0.00006 0.00003 0.00007 0.00004 0.00002 0.00006 0.00006 0.00003 0.00007 0.00004 -0.00002 -0.00012 -0.00002 -0.00005 0.00003 -0.00005 0.00009 0.00003 0.00001 -0.00001 0.00017 0.00003 -0.00006 0.00001 0.00004 -0.00002 -0.00009 0.00001 0.00001 -0.00028 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00012 0.00000 0.00003 0.00004 0.00002 -0.00007 -0.00006 0.00000 0.00008 0.00002 -0.00002 0.00006 0.00002 -0.00035 0.00016 0.00012 -0.00002 0.00007 -0.00011 -0.00005 0.00008 0.00003 -0.00001 0.00003 -0.00001 0.00003 0.00001 -0.00004 -0.00011 0.00009 0.00002 -0.00025 0.00017 0.00008 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00007 0.00000 -0.00007 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00015 -0.00038 -0.00036 -0.00030 0.00046 0.00049 0.00054 -0.00118 -0.00115 -0.00116 -0.00208 -0.00206 -0.00207 -0.00045 -0.00027 0.00039 0.00058 -0.00045 -0.00086 -0.00064 -0.00052 -0.00093 -0.00071 -0.00043 -0.00084 -0.00063 0.00046 0.00030 0.00061 0.00044 0.00055 0.00039 -0.00041 -0.00051 -0.00065 -0.00075 -0.00057 -0.00067 0.00017 0.00012 0.00016 0.00021 0.00016 0.00020 0.00026 0.00021 0.00026 0.00005 0.00006 0.00004 0.00009 0.00010 0.00009 0.00007 0.00007 0.00006 -0.00002 0.00015 -0.00021 -0.00004 0.00013 0.00011 0.00014 0.00011 0.00009 0.00013 0.00014 0.00011 0.00015 2.38075 2.34537 2.63170 1.88156 2.36378 2.79449 2.77719 2.62004 2.92419 2.08843 2.08994 2.95430 2.86295 2.08905 2.92572 2.09576 2.08863 2.92074 2.09180 2.09508 2.91480 2.91708 2.09653 2.09479 2.08825 2.09048 2.08969 1.91772 2.12883 2.01290 2.13790 1.83098 1.92140 1.93884 1.95882 1.91828 1.89558 1.81859 1.98551 1.95087 1.96228 1.84722 1.89453 1.98010 1.89677 1.85971 1.91783 1.91684 1.88984 1.94788 1.90166 1.92205 1.91575 1.90653 1.86828 2.22138 2.20882 1.85299 2.21545 2.19778 1.86988 1.96347 1.90999 1.90672 1.91131 1.91148 1.85786 2.15225 1.93000 2.20061 1.94207 1.93959 1.93744 1.88133 1.88119 1.87956 -0.06999 3.04565 3.01747 0.90652 -1.19387 -0.21253 -2.32348 1.85931 1.24118 -0.89766 -2.93062 -1.80566 2.33869 0.30573 -3.07887 0.06465 -0.02619 3.11733 0.25758 2.40049 -1.72934 2.34367 -1.79660 0.35675 -1.82807 0.31485 2.46819 2.92540 -0.22908 0.76735 -2.38713 -1.29821 1.83050 2.68633 -0.48210 -1.53490 1.57985 0.50259 -2.66584 3.13974 1.02140 -1.02284 -1.01630 -3.13464 1.10431 1.06081 -1.05753 -3.10176 3.13920 1.01044 -1.01731 -1.03384 3.12058 1.09283 1.00963 -1.11914 3.13630 0.09969 -3.02918 -3.04381 0.11051 3.14043 -1.04604 1.04534 -1.01474 1.08197 -3.10983 1.01646 3.11318 -1.07863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.004668 0.001134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.741469e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 12 14 14 14 10 11 13 27 13 6 8 10 7 15 16 11 13 17 9 18 19 12 20 21 11 14 22 23 24 25 26 1.2598 1.2411 1.3927 0.9957 1.2509 1.4788 1.4697 1.3864 1.5474 1.1051 1.106 1.5633 1.515 1.1055 1.5482 1.109 1.1053 1.5456 1.1069 1.1087 1.5426 1.5437 1.1094 1.1085 1.1051 1.1062 1.1058 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 6 6 8 5 5 5 7 7 15 6 6 6 11 11 13 5 5 5 9 9 18 8 8 8 12 12 20 1 1 5 2 2 7 9 9 9 14 14 22 3 3 4 12 12 12 24 24 25 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 27 8 10 10 7 15 16 15 16 16 11 13 17 13 17 17 9 18 19 18 19 19 12 20 21 20 21 21 5 11 11 7 10 10 14 22 23 22 23 23 4 7 7 24 25 26 25 26 26 109.8703 121.973 115.3291 122.4903 104.9067 110.0921 111.0904 112.2324 109.9046 108.6075 104.1986 113.7584 111.7752 112.4501 105.8285 108.5416 113.4526 108.673 106.5597 109.8864 109.8223 108.2782 111.6062 108.9552 110.126 109.7625 109.2353 107.0472 127.2821 126.5508 106.1671 126.9501 125.9139 107.1316 112.5009 109.434 109.2468 109.5096 109.5188 106.4474 123.3111 110.5805 126.0899 111.2742 111.1299 111.0058 107.7923 107.7844 107.6899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 27 27 8 8 8 10 10 10 6 6 6 10 10 10 6 6 8 8 5 5 5 15 15 15 16 16 16 6 6 13 13 17 17 6 6 11 11 17 17 5 5 5 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 1 1 5 5 9 9 9 22 22 22 23 23 3 3 5 5 5 5 5 5 5 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 14 14 4 7 7 15 16 7 15 16 9 18 19 9 18 19 1 11 1 11 11 13 17 11 13 17 11 13 17 2 10 2 10 2 10 3 4 3 4 3 4 12 20 21 12 20 21 12 20 21 14 22 23 14 22 23 14 22 23 2 7 2 7 24 25 26 24 25 26 24 25 -4.0072 174.5112 172.9104 51.9604 -68.3863 -12.2035 -133.1535 106.4999 71.1818 -51.3661 -167.8453 -103.3372 134.1149 17.6357 -176.3801 3.7196 -1.5232 178.5765 14.7838 137.5874 -99.0474 134.3124 -102.8841 20.4811 -104.7159 18.0877 141.4529 167.5867 -13.1423 43.9312 -136.7978 -74.4135 104.8576 153.9391 -27.5932 -87.9061 90.5616 28.8292 -152.7031 179.8843 58.515 -58.6136 -58.2415 -179.6108 63.2606 60.7653 -60.604 -177.7327 179.8603 57.8904 -58.2904 -59.2399 178.7902 62.6094 57.8436 -64.1262 179.693 5.7131 -173.5676 -174.3856 6.3337 179.9261 -59.9397 59.8854 -58.1469 61.9873 -178.1876 58.2312 178.3654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 AuxInfo=1/0/N:14,12,9,8,6,7,11,10,13,5,2,1,3,4/CRV:7.3,8.3,9.3,11.1,12.1,14.1/rA:27O1O1OO1NCCCCC3C3CC3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s1s5;s2s7s10;s9;s3s4s7;s12;s6;s6;s7;s8;s8;s9;s9;s12;s12;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.998506 0.000000 5.766870 3.509167 0.000000 5.127426 3.712245 2.244707 0.000000 2.318526 3.518078 4.714801 3.979667 0.000000 3.578537 3.618948 3.581000 3.002993 1.488438 0.000000 3.660111 2.441751 2.346543 2.455817 2.411263 1.547598 0.000000 2.942077 4.901458 6.060197 5.053895 1.480435 2.573040 3.824682 0.000000 3.687856 5.546624 6.479793 4.971973 2.504407 3.251423 4.497967 1.536146 0.000000 1.206452 2.463134 4.682523 4.097745 1.392947 2.420795 2.488450 2.531029 3.358865 0.000000 2.477948 1.190846 3.335711 3.233608 2.370056 2.463813 1.541278 3.800259 4.508419 1.556581 0.000000 4.827219 7.012128 7.961892 6.424609 3.852486 4.631713 5.973761 2.527405 1.534341 4.713655 5.982853 0.000000 4.758052 3.025148 1.370504 1.205887 3.594467 2.523725 1.504703 4.876557 5.163090 3.647319 2.529846 6.657600 0.000000 5.888518 7.900413 8.670982 6.855489 5.032744 5.641797 6.910508 3.888242 2.528996 5.790457 6.939244 1.526331 7.329236 0.000000 4.317314 4.410071 3.980905 3.802471 2.137939 1.110595 2.210431 2.902128 3.785895 3.220782 3.289693 4.957459 3.200460 6.072767 0.000000 4.197929 4.250335 3.744045 2.572432 2.156539 1.114968 2.215345 2.841763 2.972873 3.109643 3.164313 4.333147 2.548247 5.097467 1.798109 0.000000 4.261053 2.819250 2.356447 3.299107 3.074450 2.210883 1.125631 4.456883 5.354580 3.158720 2.161720 6.760820 2.155224 7.807934 2.361709 3.037885 0.000000 3.880586 5.614500 6.342027 5.518083 2.116068 2.766547 4.182283 1.112110 2.195986 3.365574 4.462327 2.777218 5.261990 4.199534 2.656950 3.049650 4.622892 0.000000 2.610183 5.120583 6.819502 5.914630 2.106635 3.466476 4.504245 1.118498 2.189547 2.662283 4.146232 2.784796 5.673034 4.201277 3.777980 3.882420 5.059756 1.795196 0.000000 3.279856 5.179538 6.490866 4.850531 2.755597 3.629180 4.580054 2.179150 1.109527 3.153088 4.293667 2.177201 5.139106 2.767089 4.394356 3.361277 5.543778 3.111042 2.532666 0.000000 4.340430 5.642883 5.970040 4.326029 2.759763 2.967218 4.251713 2.188135 1.106524 3.748711 4.578817 2.177015 4.659323 2.756300 3.494678 2.341322 5.145207 2.574517 3.113671 1.763934 0.000000 5.453158 7.533204 8.183371 6.795867 4.141261 4.745169 6.213821 2.759319 2.179877 5.213096 6.428694 1.107737 6.947947 2.166849 4.823193 4.471700 6.878763 2.544695 3.118223 3.097717 2.550969 0.000000 4.654144 7.189837 8.567447 7.132879 4.142269 5.186932 6.442763 2.760866 2.177413 4.803316 6.227458 1.108836 7.273855 2.166161 5.516557 5.078649 7.184715 3.101265 2.551584 2.534513 3.095105 1.770187 0.000000 6.757269 8.923766 9.725478 7.933705 5.960552 6.610287 7.929987 4.698245 3.488562 6.738682 7.954749 2.177102 8.393164 1.096309 6.948962 6.098414 8.787401 4.876531 4.881529 3.775428 3.770244 2.504232 2.502302 0.000000 6.361387 8.022142 8.351512 6.460049 5.209389 5.530725 6.804838 4.224039 2.802964 6.072660 7.037754 2.185364 7.039142 1.096027 5.936617 4.807600 7.714914 4.435788 4.777581 3.136226 2.575982 2.539490 3.092848 1.766691 0.000000 5.690093 7.699250 8.725942 6.812368 5.207304 5.910906 7.011892 4.221804 2.798833 5.722825 6.852554 2.183619 7.358991 1.096852 6.508574 5.373915 7.985791 4.772754 4.425776 2.581326 3.113452 3.092036 2.534620 1.765780 1.766229 0.000000 6.560210 4.216730 0.998605 2.384787 5.543651 4.384109 3.250319 6.839275 7.098663 5.503903 4.158131 8.570666 1.984820 9.145439 4.813211 4.353004 3.352506 7.141843 7.638697 7.059173 6.497102 8.817947 9.234588 10.209608 8.742175 9.160359 0.000000 1.0887285 0.3567770 0.3010391 -10.05776 -10.01938 -10.00928 -9.96815 -9.95464 -9.95011 -9.90660 -9.90272 -9.88540 -1.05566 -1.02551 -0.98831 -0.96822 -0.88974 -0.76741 -0.73056 -0.68067 -0.65625 -0.62589 -0.58298 -0.54460 -0.53522 -0.50768 -0.49656 -0.45598 -0.44566 -0.43255 -0.43106 -0.42472 -0.41149 -0.39971 -0.39667 -0.38557 -0.37738 -0.37023 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0.02283 -0.04851 -0.00396 0.01088 0.00072 0.00152 0.00618 -0.01157 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13244 0.85922 0.97453 0.83108 1.25601 1.08792 1.06760 0.37931 0.23547 0.35301 1.13249 0.85913 0.98538 0.82212 1.19557 1.21620 0.98486 0.26747 0.32105 0.28764 1.13233 0.85940 0.95337 0.87433 1.05606 1.19277 1.21389 0.25670 0.42508 0.44139 1.13246 0.85921 0.97668 0.82130 1.25071 1.09428 1.06541 0.41191 0.33223 0.24568 1.15925 0.83104 0.82644 0.69093 0.95943 0.97869 1.12114 0.11681 0.08961 0.36294 1.17430 0.81426 0.72888 0.66868 0.82875 0.84350 0.96335 0.05797 0.10132 0.22486 1.17419 0.81401 0.72298 0.63707 0.89934 0.87614 0.90476 0.04448 0.03650 0.16207 1.17434 0.81422 0.73327 0.64844 0.74656 0.96338 0.91867 0.03348 0.18192 0.14262 1.17429 0.81425 0.72763 0.60081 0.87180 0.91206 0.88186 0.06572 0.17493 0.12866 1.17445 0.81405 0.78958 0.22740 0.89698 0.85483 0.78151 0.13276 0.07834 0.15661 1.17461 0.81375 0.79565 0.38833 0.89927 0.86172 0.72110 0.12261 0.08400 0.12321 1.17428 0.81430 0.72397 0.60539 0.85776 0.91396 0.89209 0.07338 0.16661 0.12031 1.17456 0.81393 0.80799 0.20209 0.80598 0.82224 0.84733 0.08577 0.15015 0.12339 1.17422 0.81435 0.72594 0.67772 0.91589 0.91330 0.89157 0.21134 0.20942 0.17010 0.51229 0.24968 0.50758 0.23523 0.49444 0.19639 0.51134 0.27883 0.50348 0.24995 0.51092 0.25887 0.51498 0.28317 0.51451 0.29155 0.51326 0.27970 0.51471 0.26219 0.51460 0.27084 0.51384 0.26494 0.46867 0.14774 -1.5514 4.8155 3.1150 5.9413 -74.0782 -93.6009 -82.0358 7.0632 0.2743 -0.1155 9.1601 -10.3626 1.2025 7.0632 0.2743 -0.1155 55.4378 8.9594 3.0801 27.6483 29.3438 -9.3618 15.2231 -14.8923 9.0999 -8.4013 -3282.4255 -980.5196 -365.8344 183.7311 -125.5316 41.6215 42.2274 -38.9839 69.9986 -667.2557 -640.2370 -225.8553 -30.2467 -20.1145 -8.3378 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 0 186.10059999999993 AuxInfo=1/0/N:14,12,9,8,6,7,11,10,13,5,2,1,3,4/CRV:7.3,8.3,9.3,11.1,12.1,14.1/rA:27O1O1OO1NCCCCC3C3CC3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s1s5;s2s7s10;s9;s3s4s7;s12;s6;s6;s7;s8;s8;s9;s9;s12;s12;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.022542 0.000000 5.727167 3.301705 0.000000 5.394609 3.853131 2.327620 0.000000 2.371768 3.536292 4.764811 4.049130 0.000000 3.634015 3.656562 3.732238 2.959239 1.478768 0.000000 3.720430 2.513314 2.391278 2.468307 2.399680 1.547396 0.000000 2.948678 4.906940 6.171864 5.225552 1.469651 2.578413 3.813057 0.000000 3.859872 5.727881 6.787744 5.330637 2.523489 3.266784 4.613121 1.548221 0.000000 1.259815 2.483146 4.639405 4.274120 1.386416 2.421386 2.498808 2.504195 3.487575 0.000000 2.506277 1.241125 3.227644 3.354626 2.343655 2.454564 1.563258 3.767202 4.639207 1.542592 0.000000 4.947411 7.167019 8.291038 6.822878 3.880725 4.672304 6.078319 2.558963 1.545637 4.808605 6.088551 0.000000 4.891272 3.046922 1.392702 1.250886 3.651416 2.564876 1.514994 4.999349 5.466032 3.725994 2.558869 6.977068 0.000000 6.110973 8.178126 9.141306 7.381698 5.091075 5.704368 7.101144 3.941661 2.568678 5.974628 7.151437 1.543669 7.769761 0.000000 4.379692 4.507469 4.182849 3.658451 2.128601 1.105149 2.215823 2.826416 3.630969 3.230602 3.320698 4.820444 3.199540 5.923019 0.000000 4.221437 4.185803 3.925436 2.474022 2.141701 1.105952 2.186969 2.952971 3.087538 3.077309 3.082645 4.522749 2.585600 5.289436 1.795683 0.000000 4.218276 2.892177 2.440359 3.283430 3.003866 2.210379 1.105507 4.333242 5.353143 3.080106 2.146785 6.726858 2.140684 7.864615 2.403436 3.041856 0.000000 3.819305 5.570370 6.459545 5.654663 2.105571 2.798593 4.129383 1.109009 2.189744 3.283884 4.379207 2.792504 5.356152 4.233008 2.592586 3.269913 4.434834 0.000000 2.504418 5.032104 6.808974 6.033411 2.075434 3.447822 4.437802 1.105269 2.186128 2.554677 4.034632 2.810265 5.717845 4.245563 3.743880 3.928495 4.886963 1.794544 0.000000 3.536910 5.419011 6.783064 5.233460 2.766390 3.615582 4.725072 2.176153 1.106928 3.343317 4.479361 2.184324 5.456922 2.811215 4.246252 3.344722 5.594012 3.096521 2.513708 0.000000 4.558282 5.904333 6.411071 4.757792 2.786166 2.992878 4.422663 2.192564 1.108663 3.920563 4.776946 2.178808 5.052055 2.792629 3.280173 2.512948 5.198157 2.552693 3.104595 1.781561 0.000000 5.506047 7.632411 8.503756 7.153856 4.157938 4.792629 6.277247 2.782110 2.181956 5.252040 6.480635 1.109438 7.233424 2.181207 4.682259 4.731824 6.788196 2.555227 3.139325 3.098196 2.536328 0.000000 4.710973 7.274064 8.793196 7.477943 4.155473 5.210640 6.501900 2.782028 2.178846 4.849173 6.274935 1.108513 7.525551 2.180637 5.410827 5.222024 7.106736 3.112676 2.576827 2.529832 3.092489 1.776532 0.000000 6.946433 9.177367 10.192599 8.465282 6.018993 6.680819 8.106949 4.754211 3.531623 6.899934 8.145011 2.200438 8.829408 1.105054 6.808949 6.320975 8.818625 4.913224 4.931988 3.824527 3.809041 2.525309 2.525528 0.000000 6.610704 8.344513 8.907366 7.022077 5.265618 5.592793 7.020593 4.270901 2.837013 6.276705 7.283249 2.199506 7.526987 1.106232 5.751579 5.018524 7.799755 4.461056 4.813835 3.178963 2.607334 2.548429 3.108181 1.786609 0.000000 5.960538 8.016644 9.186451 7.355315 5.263329 5.956957 7.223563 4.269847 2.834509 5.941621 7.100070 2.197621 7.810638 1.105815 6.361649 5.486396 8.079926 4.802477 4.463957 2.625720 3.154389 3.107416 2.544871 1.786183 1.786058 0.000000 6.509548 3.983705 0.995689 2.421536 5.568874 4.493151 3.264472 6.951311 7.418737 5.447255 4.035178 8.932929 1.968163 9.664380 4.968941 4.490372 3.420749 7.274313 7.624414 7.350994 6.961523 9.183276 9.485450 10.735686 9.360232 9.659672 0.000000 1.1482386 0.3324208 0.2805514 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 163 163 163 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5505 LenP2D= 18527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.94D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -705.137130427575 -705.236727551708 -0.099597124133 -705.358034471245 -0.121306919537 -704.591828694142 0.766205777103 -705.465662186153 -0.873833492011 -705.514306230355 -0.048644044202 -705.530224282186 -0.015918051831 -705.531030120483 -0.000805838297 -705.531061317806 -0.000031197323 -705.531078021594 -0.000016703788 -705.531106146775 -0.000028125181 -705.531105019736 0.000001127039 -705.531106400859 -0.000001381123 -705.531106392726 0.000000008133 -705.531106412153 -0.000000019427 -705.531106415616 -0.000000003462 -705.531106415719 -0.000000000104 -705.531106415741 -0.000000000021 -705.531106415723 0.000000000018 -705.531106416 19 7.029332434747e+02 -3.456413392746e+03 1.144787074993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.10373668e-01 1.89457449e+00 1.22552628e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029009944 -0.069973426 -0.024516884 0.058829008 -0.046460409 -0.036709277 0.029696805 0.000741895 0.011334649 -0.038352035 0.026231132 -0.054364970 0.004638148 0.013342028 -0.002170019 -0.007755274 -0.000951695 0.003073621 -0.001302784 0.005846557 0.016983219 0.007252321 -0.011312591 0.005302357 0.000627152 -0.001310446 -0.002778834 0.023260857 0.058455756 0.025553344 -0.061853059 0.040572735 0.033918045 -0.001275797 -0.001443037 0.001877229 0.025747666 -0.018290596 0.041968971 -0.005813081 0.001032798 -0.002229674 0.000021243 -0.001013021 -0.002873656 0.002312638 -0.004964441 0.001478187 -0.005644758 0.001521924 -0.012329668 0.001002350 -0.000251466 -0.002796203 0.003529107 0.006762881 -0.001861026 -0.000466887 -0.001415964 0.002339924 -0.000461539 0.001911427 0.001803068 0.000628199 0.000847226 0.000981305 0.001088383 -0.000318826 -0.000185000 -0.006169094 0.000453575 0.000505846 0.002746021 0.006068874 0.000062498 0.001728822 -0.003461639 -0.004556022 -0.005004470 -0.002621251 0.000188969 0.069973426 0.020714206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -705.546867057132 -705.546898559269 -0.000031502137 -705.546898266668 0.000000292600 -705.546898721615 -0.000000454947 -705.546898803492 -0.000000081876 -705.546898830646 -0.000000027155 -705.546898831793 -0.000000001147 -705.546898831841 -0.000000000048 -705.546898831855 -0.000000000014 -705.546898832 9 7.023189913573e+02 -3.431950752157e+03 1.132910852869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832188 -18.796393 -18.789290 -18.753533 -14.061907 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2.371563 2.149212 2.363309 2.236336 1.592937 1.450662 1.101760 1.579098 1.270850 1.244439 1.514220 1.734653 1.189573 1.533566 1.766004 1.268026 1.376780 1.402718 1.513145 0.973475 1.529036 1.384633 1.661840 1.676569 1.401099 1.588964 1.419354 1.567032 1.534753 1.386748 1.700520 1.684307 1.305865 2.339834 1.934154 1.357892 1.578893 1.927512 1.479671 1.846132 1.969498 1.926798 2.290717 1.905310 2.197537 2.110085 1.796111 2.426321 1.984624 1.942779 2.736501 2.870743 2.326851 2.356793 2.115555 1.790513 3.077268 2.546162 2.303443 2.241553 2.480262 2.123790 2.454117 2.600286 2.470773 2.545636 2.613628 2.763589 2.757903 2.613810 2.886401 2.819356 2.824751 2.692038 2.830730 2.896425 2.880705 3.082072 2.833592 2.985495 2.519025 2.901768 2.779027 3.023374 2.653024 2.728002 2.697684 2.650492 2.607815 2.696943 2.559410 2.733571 2.789710 3.192687 2.934598 3.384035 4.927831 5.061740 5.151610 5.226188 57.413015 57.406705 57.413182 57.393960 57.399909 57.405792 57.386896 57.386240 57.372408 80.074037 105.853656 105.845540 105.841173 105.843647 7.023189913573D+02 PT2236.200S Mon Mar 5 23:33:55 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N C C C C C C C C C H H H H H H H H H H H H H -0.176609 -0.071888 -0.405308 -0.189877 -0.136270 -0.405879 -0.271545 -0.356888 -0.351994 0.093500 0.015752 -0.342043 0.166579 -0.703848 0.238028 0.257198 0.309173 0.209832 0.246577 0.230214 0.201850 0.193943 0.207045 0.223105 0.214553 0.221216 0.383586 0.00000 -10.06298 -10.02465 -10.01539 -9.97111 -9.96231 -9.95104 -9.91040 -9.90631 -9.89117 -1.03966 -0.99684 -0.96292 -0.95982 -0.89462 -0.76981 -0.72957 -0.68403 -0.66364 -0.62729 -0.58338 -0.54570 -0.53443 -0.51096 -0.49552 -0.46141 -0.45010 -0.43626 -0.43256 -0.42024 -0.40489 -0.39839 -0.39136 -0.38282 -0.37758 -0.37068 -0.36385 -0.35520 -0.34989 -0.33062 -0.32363 -0.31438 -0.30463 -0.29736 -0.29471 -0.25870 -0.25660 -0.22820 -0.20970 -0.12268 -0.07607 0.00321 0.02232 0.05111 0.06623 0.07081 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83219 -18.79639 -18.78929 -18.75353 -14.06191 -10.06298 -10.02465 -10.01539 -9.97111 -9.96231 -9.95104 -9.91040 -9.90631 -9.89117 -1.03966 -0.99684 -0.96292 -0.95982 -0.89462 -0.76981 -0.72957 -0.68403 -0.66364 -0.62729 -0.58338 -0.54570 -0.53443 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0.50189 0.18680 0.51238 0.27394 0.50743 0.23889 0.51166 0.26498 0.51431 0.28630 0.51374 0.29405 0.51327 0.27999 0.51089 0.26823 0.51062 0.27890 0.51036 0.27177 0.47091 0.14207 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N C C C C C C C C C H H H H H H H H H H H H H -0.215840 -0.108593 -0.395806 -0.223236 -0.125776 -0.412915 -0.274458 -0.356697 -0.349989 0.115516 0.045415 -0.338883 0.183171 -0.691272 0.236706 0.276038 0.311306 0.213680 0.253682 0.223368 0.199397 0.192216 0.206735 0.220872 0.210478 0.217865 0.387020 0.00000 -7.55650605e-01 1.90911668e+00 1.17274237e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9207 4.8525 2.9808 6.0101 -73.1977 -97.1380 -81.4951 6.8106 0.5319 1.1929 10.7459 -13.1944 2.4485 6.8106 0.5319 1.1929 55.1953 -1.6659 -2.3136 13.2672 29.7989 -12.0674 11.3673 -15.8673 10.0789 -3.9634 -3477.8341 -1024.1688 -306.2363 204.8378 -157.0097 3.9387 51.8765 -57.6395 59.7026 -746.4704 -689.6046 -216.0846 -15.4084 -11.5302 -13.5425 0 -705.5468988 3.943E-9 2.405E-5 7.9893139,-9.8097117,1.8203979,5.0635305,0.3954902,0.8868728 C01 [X(C9H13N1O4)] -0.7556506 1.9091167 1.1727424 @ -0.000018599 -0.000012126 0.000002018 -0.000019207 0.000049734 0.000029410 -0.000055825 0.000013511 -0.000025862 0.000002592 -0.000025148 0.000030989 -0.000044458 0.000015619 -0.000003391 0.000014465 0.000007794 -0.000007234 0.000010278 0.000036770 0.000065368 0.000007801 -0.000009735 0.000004951 -0.000031268 0.000001422 0.000004716 0.000084559 0.000003716 -0.000012458 -0.000033157 -0.000094894 -0.000060666 0.000015771 0.000003259 -0.000004731 0.000061330 0.000019331 -0.000031531 0.000013262 -0.000003777 0.000005252 -0.000003142 -0.000006074 0.000003857 -0.000008790 0.000000212 0.000004510 -0.000004720 0.000005740 -0.000010862 -0.000005641 0.000000041 0.000005652 0.000008056 0.000003885 -0.000005565 0.000001883 0.000001592 -0.000005748 0.000005056 0.000003654 -0.000002052 -0.000001114 -0.000001695 0.000001381 0.000000494 -0.000003478 -0.000000881 0.000000386 -0.000002437 0.000002589 -0.000000458 0.000002117 0.000000902 -0.000001045 -0.000001272 -0.000003714 0.000001491 -0.000007761 0.000013102 186.10059999999993 AuxInfo=1/0/N:14,12,9,8,6,7,11,10,13,5,2,1,3,4/CRV:7.3,8.3,9.3,11.1,12.1,14.1/rA:27O1O1OO1NCCCCC3C3CC3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s1s5;s2s7s10;s9;s3s4s7;s12;s6;s6;s7;s8;s8;s9;s9;s12;s12;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000264800 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:14,12,9,8,6,7,11,10,13,5,2,1,3,4/CRV:7.3,8.3,9.3,11.1,12.1,14.1/rA:27O1O1OO1NCCCCC3C3CC3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s1s5;s2s7s10;s9;s3s4s7;s12;s6;s6;s7;s8;s8;s9;s9;s12;s12;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27124.inp" -scrdir="/scratch/" chk=000264800-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 000264800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000043 0.095671 0.030382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.646251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 891.1739907215 166 388 166 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:14,12,9,8,6,7,11,10,13,5,2,1,3,4/CRV:7.3,8.3,9.3,11.1,12.1,14.1/rA:27O1O1OO1NCCCCC3C3CC3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s1s5;s2s7s10;s9;s3s4s7;s12;s6;s6;s7;s8;s8;s9;s9;s12;s12;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.022542 0.000000 5.727167 3.301706 0.000000 5.394610 3.853131 2.327619 0.000000 2.371768 3.536292 4.764811 4.049130 0.000000 3.634015 3.656563 3.732238 2.959239 1.478768 0.000000 3.720430 2.513315 2.391278 2.468306 2.399680 1.547396 0.000000 2.948678 4.906940 6.171864 5.225553 1.469652 2.578413 3.813057 0.000000 3.859872 5.727881 6.787744 5.330637 2.523489 3.266784 4.613121 1.548221 0.000000 1.259815 2.483146 4.639406 4.274120 1.386416 2.421387 2.498808 2.504196 3.487575 0.000000 2.506277 1.241125 3.227645 3.354627 2.343655 2.454564 1.563258 3.767202 4.639207 1.542592 0.000000 4.947411 7.167020 8.291038 6.822878 3.880726 4.672304 6.078320 2.558964 1.545637 4.808606 6.088552 0.000000 4.891271 3.046922 1.392701 1.250886 3.651415 2.564876 1.514994 4.999349 5.466032 3.725994 2.558870 6.977068 0.000000 6.110972 8.178126 9.141306 7.381698 5.091075 5.704368 7.101143 3.941661 2.568678 5.974628 7.151436 1.543669 7.769761 0.000000 4.379692 4.507470 4.182850 3.658451 2.128601 1.105148 2.215824 2.826415 3.630968 3.230602 3.320698 4.820444 3.199540 5.923018 0.000000 4.221436 4.185803 3.925436 2.474022 2.141701 1.105952 2.186969 2.952970 3.087538 3.077309 3.082645 4.522750 2.585600 5.289435 1.795683 0.000000 4.218276 2.892177 2.440360 3.283430 3.003866 2.210379 1.105508 4.333242 5.353142 3.080106 2.146785 6.726859 2.140683 7.864614 2.403437 3.041857 0.000000 3.819304 5.570369 6.459545 5.654663 2.105570 2.798593 4.129383 1.109008 2.189743 3.283884 4.379207 2.792504 5.356152 4.233008 2.592586 3.269913 4.434834 0.000000 2.504417 5.032104 6.808974 6.033411 2.075434 3.447823 4.437802 1.105269 2.186128 2.554677 4.034632 2.810266 5.717844 4.245563 3.743879 3.928495 4.886962 1.794543 0.000000 3.536909 5.419011 6.783064 5.233460 2.766390 3.615582 4.725072 2.176153 1.106928 3.343318 4.479361 2.184325 5.456922 2.811215 4.246252 3.344722 5.594012 3.096520 2.513708 0.000000 4.558282 5.904333 6.411072 4.757792 2.786166 2.992878 4.422663 2.192563 1.108662 3.920564 4.776946 2.178808 5.052055 2.792629 3.280173 2.512948 5.198157 2.552692 3.104595 1.781561 0.000000 5.506047 7.632411 8.503756 7.153857 4.157939 4.792630 6.277247 2.782110 2.181957 5.252041 6.480635 1.109437 7.233424 2.181207 4.682259 4.731824 6.788197 2.555228 3.139325 3.098197 2.536328 0.000000 4.710973 7.274065 8.793196 7.477943 4.155473 5.210640 6.501900 2.782028 2.178846 4.849173 6.274935 1.108513 7.525551 2.180636 5.410827 5.222024 7.106736 3.112675 2.576827 2.529832 3.092488 1.776532 0.000000 6.946432 9.177367 10.192599 8.465282 6.018993 6.680819 8.106948 4.754211 3.531622 6.899934 8.145011 2.200437 8.829408 1.105054 6.808948 6.320975 8.818625 4.913224 4.931989 3.824527 3.809041 2.525309 2.525528 0.000000 6.610704 8.344513 8.907367 7.022078 5.265618 5.592793 7.020593 4.270901 2.837014 6.276705 7.283250 2.199506 7.526988 1.106232 5.751579 5.018524 7.799755 4.461056 4.813836 3.178964 2.607335 2.548429 3.108181 1.786608 0.000000 5.960538 8.016644 9.186452 7.355315 5.263329 5.956957 7.223563 4.269848 2.834509 5.941622 7.100070 2.197622 7.810639 1.105815 6.361649 5.486396 8.079926 4.802477 4.463958 2.625720 3.154389 3.107417 2.544872 1.786183 1.786058 0.000000 6.509548 3.983706 0.995688 2.421536 5.568874 4.493151 3.264471 6.951311 7.418737 5.447255 4.035179 8.932930 1.968164 9.664380 4.968941 4.490372 3.420749 7.274313 7.624413 7.350994 6.961523 9.183276 9.485450 10.735686 9.360233 9.659673 0.000000 C9H13NO4 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 0 186.10059999999993 AuxInfo=1/0/N:14,12,9,8,6,7,11,10,13,5,2,1,3,4/CRV:7.3,8.3,9.3,11.1,12.1,14.1/rA:27O1O1OO1NCCCCC3C3CC3CHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s8;s1s5;s2s7s10;s9;s3s4s7;s12;s6;s6;s7;s8;s8;s9;s9;s12;s12;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1482385 0.3324208 0.2805514 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5505 LenP2D= 18527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.94D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -705.139548068929 -705.221451345263 -0.081903276334 -705.354082031214 -0.132630685951 -704.422444797867 0.931637233347 -705.469214826798 -1.046770028931 -705.506782686875 -0.037567860077 -705.545174628010 -0.038391941135 -705.546571052023 -0.001396424013 -705.546776799585 -0.000205747562 -705.546796498362 -0.000019698777 -705.546797389496 -0.000000891133 -705.546875124374 -0.000077734879 -705.546874913940 0.000000210434 -705.546875272276 -0.000000358336 -705.546875296222 -0.000000023946 -705.546875332385 -0.000000036163 -705.546875336517 -0.000000004132 -705.546875336766 -0.000000000249 -705.546875336780 -0.000000000015 -705.546875336780 0.000000000000 -705.546875337 20 7.023191827942e+02 -3.431951264339e+03 1.132911215487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407283. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.13D-15 1.19D-09 XBig12= 2.38D+02 7.46D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.13D-15 1.19D-09 XBig12= 1.18D+02 3.47D+00. 81 vectors produced by pass 2 Test12= 7.13D-15 1.19D-09 XBig12= 2.55D-01 8.46D-02. 81 vectors produced by pass 3 Test12= 7.13D-15 1.19D-09 XBig12= 1.83D-04 1.38D-03. 51 vectors produced by pass 4 Test12= 7.13D-15 1.19D-09 XBig12= 2.84D-08 1.45D-05. 6 vectors produced by pass 5 Test12= 7.13D-15 1.19D-09 XBig12= 3.09D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 7.13D-15 1.19D-09 XBig12= 8.84D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 384 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.300 -1.355 117.145 4.945 -5.635 87.613 217.515 -19.333 245.111 13.102 -29.826 165.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1155.400S Mon Mar 5 23:38:58 2018 -18.83219 -18.79639 -18.78930 -18.75353 -14.06187 -10.06298 -10.02465 -10.01537 -9.97111 -9.96231 -9.95103 -9.91039 -9.90630 -9.89116 -1.03966 -0.99683 -0.96291 -0.95982 -0.89461 -0.76980 -0.72957 -0.68402 -0.66364 -0.62729 -0.58338 -0.54570 -0.53443 -0.51096 -0.49551 -0.46141 -0.45010 -0.43626 -0.43255 -0.42023 -0.40489 -0.39838 -0.39136 -0.38281 -0.37758 -0.37067 -0.36385 -0.35520 -0.34989 -0.33062 -0.32362 -0.31438 -0.30463 -0.29737 -0.29471 -0.25870 -0.25660 -0.22818 -0.20969 -0.12267 -0.07608 0.00321 0.02231 0.05114 0.06624 0.07082 0.08178 0.09037 0.10242 0.11641 0.11783 0.12973 0.13424 0.13557 0.15195 0.16177 0.16267 0.16963 0.17530 0.17740 0.18383 0.18928 0.20337 0.20764 0.21859 0.23004 0.23724 0.24231 0.24945 0.25752 0.26661 0.28121 0.29596 0.29696 0.31622 0.31934 0.32670 0.33288 0.34989 0.35633 0.37429 0.38198 0.40128 0.40649 0.41108 0.43284 0.44002 0.45131 0.45948 0.46835 0.48597 0.49406 0.50323 0.52850 0.54386 0.58184 0.58735 0.60987 0.64449 0.65234 0.68402 0.70330 0.74104 0.75273 0.77313 0.78360 0.80349 0.81255 0.82703 0.83456 0.84674 0.88299 0.91126 0.91575 0.93037 0.93140 0.97619 0.98604 1.00814 1.01206 1.02691 1.04090 1.07118 1.08470 1.09154 1.12033 1.13780 1.15616 1.17428 1.21466 1.25538 1.31338 1.42384 1.48962 1.56886 1.64087 1.69107 1.70020 22.30471 22.44507 22.47556 22.52036 22.54483 22.57812 22.62766 22.63299 22.65193 31.46736 41.43781 41.49264 41.52182 41.54491 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N C C C C C C C C C H H H H H H H H H H H H H -0.215843 -0.108596 -0.395808 -0.223259 -0.125964 -0.412818 -0.274463 -0.356514 -0.349998 0.115634 0.045367 -0.338903 0.183231 -0.691169 0.236709 0.276048 0.311292 0.213613 0.253629 0.223355 0.199375 0.192195 0.206727 0.220853 0.210445 0.217838 0.387024 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N C C C C C C C C C -0.215843 -0.108596 -0.008783 -0.223259 -0.125964 0.099939 0.036829 0.110729 0.072731 0.115634 0.045367 0.060019 0.183231 -0.042034 0.00000 6.69440514e-01 -1.73073264e+00 1.46547254e+00 1.47300461e+02 -1.35531995e+00 1.17144937e+02 4.94508406e+00 -5.63525636e+00 8.76133269e+01 -12.3078 -4.2605 -0.0007 -0.0004 0.0005 1.6804 22.6368 30.3949 48.9261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4454 30.3403 48.7935 59.3850 59.9978 103.8401 128.5533 137.2746 217.2611 218.7114 244.3196 275.8427 281.1689 328.3043 378.2154 398.5267 449.0375 519.1410 576.6461 590.1046 618.7251 630.2392 687.8084 705.1126 735.4961 789.8430 810.4513 843.3407 901.1337 919.7376 963.0215 1008.7783 1016.3850 1033.0592 1040.0313 1071.0523 1092.9230 1112.4887 1120.9875 1170.4709 1196.9299 1208.2937 1235.7043 1248.4041 1271.6103 1273.9523 1291.1333 1308.9319 1345.1353 1347.9439 1363.3869 1393.0515 1398.4683 1455.2567 1468.7690 1476.5368 1477.2312 1487.3796 1491.8593 1639.3043 1651.3583 1689.6538 2967.6818 2974.1546 2977.0138 2981.6897 2993.4550 3012.8597 3030.3583 3039.9998 3052.8760 3064.5638 3074.5593 3077.7031 3518.6413 2.6819 4.9931 2.0501 8.3236 7.8470 2.3530 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