Gaussian 09 GINC-KIMIK2028 CBGUSER 000231610 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.13789999999995 0 1 AuxInfo=1/0/N:15,8,9,11,14,6,12,7,10,3,4,5,13,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29OOC3C3C3CC3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;s3s4;s3;s5s8;s5;s4;s2s6;s1s10;s11s13;s1;s6;s6;s7;s8;s9;s10;s11;s12;s12;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16599.inp" -scrdir="/scratch/" chk=000231610.chk nprocshared=4 mem=7GB #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 000231610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 15 13 15 12 26 6 7 8 5 7 11 9 10 12 16 17 18 9 19 20 13 21 14 22 23 24 14 25 27 28 29 1.3767 1.4483 1.4336 0.9757 1.5017 1.3782 1.4293 1.4199 1.4265 1.4363 1.4312 1.4295 1.5345 1.108 1.1111 1.0894 1.3721 1.089 1.0887 1.3757 1.0835 1.3665 1.0908 1.1071 1.1036 1.4367 1.0884 1.0977 1.0938 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 12 6 6 7 5 5 7 4 4 9 3 3 3 12 12 16 3 3 4 3 3 9 5 5 8 5 5 13 4 4 14 2 2 2 6 6 23 1 1 10 11 11 13 1 1 1 27 27 28 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 26 7 8 8 7 11 11 9 10 10 12 16 17 16 17 17 4 18 18 9 19 19 8 20 20 13 21 21 14 22 22 6 23 24 23 24 24 10 14 14 13 25 25 27 28 29 28 29 29 117.7472 110.8378 121.09 119.1889 119.7192 119.5195 119.2418 121.2388 118.7899 119.862 121.3481 110.6179 110.7262 111.1092 110.4256 109.0842 104.7212 120.6905 120.7238 118.5856 120.65 118.81 120.54 120.6307 118.6125 120.7567 118.728 118.8255 122.4464 120.924 118.4624 120.6136 110.4838 102.7032 109.4165 112.035 112.1441 109.6384 126.416 111.1852 122.3988 118.8455 122.8133 118.3413 101.8177 110.2851 110.2786 111.0549 111.0537 111.9165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 26 26 26 7 7 7 8 8 8 6 6 8 8 6 6 7 7 7 7 11 11 5 5 11 11 5 5 7 7 4 4 10 10 4 4 9 9 3 3 3 16 16 16 17 17 17 3 3 19 19 5 5 21 21 4 4 22 22 1 1 10 10 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 15 15 15 12 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 10 14 27 28 29 6 23 24 12 16 17 12 16 17 4 18 4 18 9 19 9 19 9 10 9 10 3 18 3 18 14 22 14 22 8 20 8 20 13 21 13 21 2 23 24 2 23 24 2 23 24 5 20 5 20 1 14 1 14 13 25 13 25 11 25 11 25 0.0219 -179.9844 179.9662 62.0197 -62.0913 62.6269 -177.7197 -61.3126 -93.6717 143.5739 27.6408 85.8355 -36.9189 -152.8521 179.6877 -0.31 0.1831 -179.8146 -179.6754 0.3659 -0.1614 179.88 -0.0137 179.994 179.9828 -0.0095 -0.097 179.9007 179.9065 -0.0957 0.0054 -179.9951 -179.9982 0.0014 0.0352 -179.9877 -179.9726 0.0045 0.0056 -179.9898 -179.9865 0.0181 174.5095 60.6537 -63.1362 -62.5614 -176.4172 59.793 52.0069 -61.8488 174.3613 0.0509 -179.9257 -179.9912 0.0323 179.9955 0.0025 -0.0092 179.9977 0.0025 -179.9976 -179.997 0.0029 179.9994 -0.0005 -0.0066 179.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 157 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6280 LenP2D= 21137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.38D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00320 0.01052 0.01239 0.01500 0.01690 0.01710 0.01738 0.01883 0.01909 0.01929 0.01999 0.02008 0.02062 0.02067 0.02070 0.02115 0.02157 0.02201 0.02270 0.04220 0.04896 0.05473 0.05956 0.09242 0.10074 0.10588 0.12230 0.12480 0.13508 0.13967 0.15995 0.16000 0.16000 0.16002 0.16009 0.16045 0.16082 0.16266 0.16960 0.21109 0.22181 0.22290 0.22791 0.23497 0.23643 0.24289 0.24644 0.24790 0.25671 0.29046 0.31121 0.32419 0.32704 0.32896 0.33004 0.33268 0.33951 0.34239 0.34380 0.34569 0.34752 0.34906 0.34934 0.35065 0.35158 0.35729 0.38120 0.38612 0.39159 0.39470 0.40263 0.40891 0.41943 0.43198 0.47829 0.49289 0.49805 0.50617 0.51878 0.54161 RFO step: Lambda=-3.56001090D-08. 1 2 0.00071829 0.00000031 0.00000020 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.65152 2.76660 2.77800 1.87193 2.87288 2.64798 2.71377 2.73613 2.70474 2.71534 2.71002 2.71186 2.93016 2.09713 2.08878 2.07482 2.63838 2.07390 2.07278 2.64499 2.06881 2.62734 2.07175 2.08289 2.09967 2.71169 2.06747 2.07828 2.09314 2.09314 2.04756 1.90293 2.11824 2.09792 2.06638 2.08386 2.06707 2.13225 2.06344 2.09075 2.12898 1.95216 1.92245 1.93578 1.89597 1.88463 1.87036 2.12460 2.08839 2.07019 2.11768 2.07573 2.08972 2.11040 2.07643 2.09635 2.09247 2.07021 2.12050 2.11472 2.07726 2.09120 1.96083 1.82471 1.93925 1.92410 1.92242 1.88915 2.18552 1.99138 2.10629 2.09506 2.12792 2.06020 1.83729 1.94116 1.94138 1.91573 1.91556 1.91150 0.00306 -3.13814 3.13929 1.06555 -1.07025 1.08321 -3.11345 -1.07944 -1.69327 2.47956 0.41187 1.40927 -0.70109 -2.76878 3.10151 -0.04174 -0.00171 3.13822 -3.10453 0.04887 -0.00084 -3.13063 -0.00074 3.13723 -3.13855 -0.00059 0.00249 -3.13746 3.14016 0.00021 -0.00081 3.14135 -3.13852 0.00364 -0.00175 3.13559 -3.13964 -0.00229 0.00108 -3.14045 3.13891 -0.00262 3.09236 1.06477 -1.01885 -1.06517 -3.09276 1.10681 0.95770 -1.06989 3.12968 0.00259 -3.13471 3.13228 -0.00501 -3.14138 -0.00021 0.00014 3.14131 0.00169 -3.14072 -3.14047 0.00031 3.14004 -0.00078 -0.00118 3.14119 0.00000 0.00003 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 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-0.00007 0.00005 -0.00015 0.00005 0.00000 -0.00004 0.00007 -0.00016 0.00003 0.00004 0.00002 0.00001 -0.00006 0.00003 0.00002 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00003 -0.00010 0.00000 0.00000 0.00006 0.00005 0.00004 0.00000 0.00003 0.00003 -0.00012 -0.00008 0.00014 -0.00015 0.00001 0.00003 0.00006 -0.00009 0.00007 0.00000 -0.00007 0.00014 -0.00015 -0.00005 0.00001 0.00002 0.00003 -0.00006 0.00008 -0.00002 0.00002 -0.00011 0.00009 -0.00008 -0.00003 0.00011 -0.00001 -0.00006 0.00007 -0.00006 -0.00008 0.00013 -0.00006 0.00012 0.00008 -0.00004 0.00001 -0.00011 0.00009 -0.00005 -0.00005 0.00005 0.00017 -0.00022 -0.00002 -0.00006 -0.00006 0.00007 0.00007 0.00001 0.00003 0.00003 0.00000 -0.00004 0.00004 -0.00009 -0.00009 -0.00012 -0.00093 -0.00094 -0.00085 -0.00079 -0.00080 -0.00071 0.00016 0.00017 0.00003 0.00003 -0.00016 -0.00013 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 0.00001 0.00003 -0.00001 0.00001 0.00017 0.00008 0.00024 0.00008 -0.00001 0.00015 0.00013 0.00005 0.00021 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 0.00006 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00007 -0.00002 0.00000 0.00002 -0.00001 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00007 0.00010 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00004 -0.00007 0.00011 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00004 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00004 -0.00005 0.00013 -0.00003 0.00005 -0.00006 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00008 -0.00001 0.00000 0.00005 0.00004 0.00000 -0.00004 -0.00005 0.00001 0.00001 0.00002 -0.00009 0.00002 0.00004 -0.00030 -0.00023 -0.00037 -0.00031 -0.00025 -0.00038 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00027 0.00011 0.00016 0.00022 0.00006 0.00011 0.00029 0.00013 0.00018 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00011 -0.00014 0.00008 -0.00003 -0.00003 0.00008 -0.00009 0.00001 0.00004 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00004 0.00003 0.00000 0.00004 0.00003 -0.00009 -0.00001 0.00003 0.00005 0.00002 0.00005 -0.00002 0.00002 0.00002 -0.00019 0.00002 0.00016 -0.00015 -0.00001 0.00003 0.00003 -0.00006 0.00005 0.00002 -0.00007 0.00015 -0.00018 -0.00004 -0.00003 -0.00005 0.00015 -0.00004 0.00006 -0.00002 0.00004 -0.00010 0.00006 -0.00007 0.00001 0.00007 -0.00002 -0.00008 0.00009 -0.00007 -0.00003 0.00009 -0.00010 0.00025 0.00006 0.00000 -0.00005 -0.00015 0.00011 -0.00006 -0.00005 0.00008 0.00016 -0.00024 -0.00010 -0.00007 -0.00006 0.00011 0.00011 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00005 -0.00018 -0.00007 -0.00008 -0.00123 -0.00117 -0.00122 -0.00110 -0.00105 -0.00109 0.00014 0.00015 0.00002 0.00003 -0.00013 -0.00010 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00044 0.00019 0.00040 0.00030 0.00005 0.00026 0.00043 0.00018 0.00039 0.00000 -0.00002 -0.00004 -0.00005 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 2.65151 2.76671 2.77786 1.87201 2.87285 2.64796 2.71385 2.73604 2.70475 2.71539 2.71006 2.71186 2.93016 2.09716 2.08878 2.07484 2.63834 2.07392 2.07278 2.64503 2.06884 2.62725 2.07175 2.08291 2.09972 2.71171 2.06752 2.07826 2.09317 2.09316 2.04737 1.90295 2.11840 2.09778 2.06638 2.08389 2.06711 2.13218 2.06349 2.09077 2.12892 1.95231 1.92227 1.93574 1.89594 1.88457 1.87050 2.12457 2.08845 2.07017 2.11771 2.07563 2.08978 2.11033 2.07644 2.09641 2.09245 2.07014 2.12059 2.11465 2.07724 2.09129 1.96073 1.82496 1.93931 1.92410 1.92237 1.88900 2.18563 1.99132 2.10624 2.09514 2.12808 2.05996 1.83719 1.94109 1.94132 1.91585 1.91567 1.91151 0.00305 -3.13816 3.13930 1.06553 -1.07020 1.08303 -3.11352 -1.07951 -1.69450 2.47838 0.41065 1.40817 -0.70213 -2.76987 3.10165 -0.04159 -0.00169 3.13825 -3.10466 0.04876 -0.00085 -3.13061 -0.00073 3.13723 -3.13856 -0.00061 0.00247 -3.13749 3.14016 0.00020 -0.00078 3.14137 -3.13851 0.00364 -0.00175 3.13561 -3.13962 -0.00226 0.00109 -3.14043 3.13890 -0.00261 3.09280 1.06496 -1.01845 -1.06487 -3.09271 1.10707 0.95813 -1.06971 3.13007 0.00258 -3.13473 3.13225 -0.00506 -3.14139 -0.00020 0.00012 3.14131 0.00168 -3.14071 -3.14048 0.00032 3.14004 -0.00078 -0.00119 3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.002606 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.937614e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 15 13 15 12 26 6 7 8 5 7 11 9 10 12 16 17 18 9 19 20 13 21 14 22 23 24 14 25 27 28 29 1.4031 1.464 1.4701 0.9906 1.5203 1.4013 1.4361 1.4479 1.4313 1.4369 1.4341 1.4351 1.5506 1.1098 1.1053 1.0979 1.3962 1.0975 1.0969 1.3997 1.0948 1.3903 1.0963 1.1022 1.1111 1.435 1.0941 1.0998 1.1076 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 12 6 6 7 5 5 7 4 4 9 3 3 3 12 12 16 3 3 4 3 3 9 5 5 8 5 5 13 4 4 14 2 2 2 6 6 23 1 1 10 11 11 13 1 1 1 27 27 28 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 26 7 8 8 7 11 11 9 10 10 12 16 17 16 17 17 4 18 18 9 19 19 8 20 20 13 21 21 14 22 22 6 23 24 23 24 24 10 14 14 13 25 25 27 28 29 28 29 29 117.3166 109.03 121.3663 120.2021 118.395 119.3965 118.4345 122.1687 118.2266 119.7914 121.9816 111.8505 110.1483 110.9122 108.6309 107.9811 107.1635 121.7308 119.6562 118.6129 121.3339 118.9305 119.7322 120.9169 118.9709 120.1117 119.8898 118.6146 121.4957 121.1646 119.0185 119.8169 112.3475 104.5483 111.1107 110.2426 110.1465 108.2401 125.2208 114.0977 120.6815 120.0382 121.9208 118.041 105.2692 111.2203 111.233 109.7635 109.7536 109.5207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 26 26 26 7 7 7 8 8 8 6 6 8 8 6 6 7 7 7 7 11 11 5 5 11 11 5 5 7 7 4 4 10 10 4 4 9 9 3 3 3 16 16 16 17 17 17 3 3 19 19 5 5 21 21 4 4 22 22 1 1 10 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 15 15 15 12 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 10 14 27 28 29 6 23 24 12 16 17 12 16 17 4 18 4 18 9 19 9 19 9 10 9 10 3 18 3 18 14 22 14 22 8 20 8 20 13 21 13 21 2 23 24 2 23 24 2 23 24 5 20 5 20 1 14 1 14 13 25 13 25 11 25 11 0.1753 -179.8019 179.868 61.0517 -61.3207 62.0634 -178.3874 -61.8472 -97.0172 142.0681 23.5983 80.7453 -40.1694 -158.6393 177.7036 -2.3914 -0.0981 179.8069 -177.8763 2.8 -0.0481 -179.3718 -0.0421 179.7502 -179.8259 -0.0336 0.1427 -179.7632 179.9181 0.0122 -0.0462 179.986 -179.8237 0.2085 -0.1003 179.6561 -179.8879 -0.1315 0.062 -179.9343 179.8463 -0.1499 177.1792 61.0068 -58.3756 -61.0295 -177.202 63.4156 54.8722 -61.3002 179.3174 0.1482 -179.6054 179.4666 -0.2871 -179.9881 -0.0122 0.0081 179.9839 0.0968 -179.9498 -179.9357 0.0178 179.9108 -0.0444 -0.0676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,8,9,11,14,6,12,7,10,3,4,5,13,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29OOC3C3C3CC3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;s3s4;s3;s5s8;s5;s4;s2s6;s1s10;s11s13;s1;s6;s6;s7;s8;s9;s10;s11;s12;s12;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.951063 0.000000 6.429689 3.757105 0.000000 4.165092 5.898351 2.437444 0.000000 3.724414 6.458925 2.829957 1.419863 0.000000 7.907144 2.439175 1.501701 3.823329 4.331343 0.000000 5.591022 4.568188 1.378193 1.426483 2.459021 2.508381 0.000000 6.146639 4.588637 1.429258 2.814866 2.435631 2.528115 2.428013 0.000000 4.946149 5.868474 2.434124 2.453950 1.431248 3.793830 2.812036 1.372107 0.000000 2.456931 7.858353 4.259427 2.465940 1.429537 5.760873 3.766958 3.745311 2.494168 0.000000 3.588773 6.934164 3.753394 1.436295 2.464016 5.002750 2.494571 4.251057 3.766761 2.833303 0.000000 8.571641 1.433559 2.496572 4.593739 5.073305 1.534545 3.354993 3.295778 4.507755 6.456624 5.705859 0.000000 1.376666 8.591566 5.058413 2.797867 2.413877 6.531866 4.224245 4.849488 3.733368 1.375740 2.413650 7.219686 0.000000 2.321371 8.199730 4.876042 2.438761 2.832925 6.230500 3.742464 5.080535 4.263703 2.464702 1.366507 6.914019 1.436679 0.000000 1.448345 10.689047 7.126762 5.104885 4.299960 8.628361 6.507451 6.565819 5.239126 2.872990 4.823003 9.276079 2.418575 3.671160 0.000000 8.486973 2.732544 2.158783 4.545286 4.825614 1.107960 3.350144 2.697361 4.037766 6.229921 5.804906 2.183833 7.128455 6.967036 9.089870 0.000000 8.227045 2.632001 2.165946 4.077065 4.858436 1.111051 2.670274 3.418633 4.566991 6.262251 5.038613 2.168907 6.858088 6.349028 9.081017 1.757169 0.000000 6.165737 4.468026 2.149509 2.169974 3.437141 2.732677 1.089412 3.424884 3.901394 4.632899 2.706254 3.473699 4.849162 4.067664 7.227659 3.686530 2.475054 0.000000 7.077917 4.449566 2.174608 3.903715 3.428436 2.710030 3.403347 1.089023 2.141783 4.633014 5.339968 3.319062 5.826535 6.148268 7.360541 2.497653 3.725035 4.312434 0.000000 5.098753 6.634041 3.427891 3.433863 2.174004 4.671047 3.900759 2.143820 1.088746 2.709326 4.634368 5.303444 4.075647 4.896911 5.083458 4.751012 5.519022 4.990088 2.482263 0.000000 2.781031 8.428021 4.881630 3.438705 2.170506 6.356659 4.626875 4.076562 2.710315 1.083489 3.916723 7.018843 2.160105 3.458526 2.614197 6.696665 6.971738 5.571578 4.783183 2.471158 0.000000 4.459939 6.843339 4.081559 2.178531 3.442619 5.095656 2.708495 4.874462 4.629804 3.923937 1.090767 5.753313 3.415590 2.138976 5.781149 5.981415 4.914040 2.461980 5.943332 5.576644 5.007282 0.000000 8.288100 1.994715 2.785478 4.384961 5.052650 2.203496 3.209116 3.749641 4.762196 6.369827 5.301041 1.107141 6.965805 6.517848 9.097216 3.117354 2.547491 3.131199 4.020953 5.635354 7.032014 5.233188 0.000000 8.596134 2.079667 2.805198 4.870582 5.060590 2.202180 3.836268 3.119324 4.281448 6.379693 6.087711 1.103639 7.281229 7.175474 9.150667 2.552956 3.104423 4.200272 2.909652 4.902121 6.794940 6.301535 1.806955 0.000000 2.472413 9.053209 5.864417 3.445122 3.920058 7.158231 4.650198 6.152520 5.351175 3.425074 2.159598 7.813119 2.175603 1.088388 3.920617 7.933707 7.179490 4.800046 7.225828 5.959701 4.328873 2.511891 7.333530 8.130289 0.000000 10.417734 0.975684 4.059734 6.376090 6.808324 2.657820 5.054876 4.710523 6.055667 8.219470 7.507301 2.000539 9.051693 8.753992 11.077738 2.535259 2.928300 5.061256 4.370738 6.730953 8.710446 7.485354 2.839559 2.369710 9.653139 0.000000 1.988450 11.701679 8.153712 6.035593 5.340330 9.652902 7.456029 7.645724 6.328570 3.925292 5.573354 10.292747 3.257621 4.304524 1.097731 10.142147 10.060949 8.105916 8.454597 6.178718 3.711058 6.443247 10.063011 10.190982 4.293297 12.118514 0.000000 2.095820 10.687072 7.022833 5.170373 4.237811 8.511765 6.520582 6.358685 5.022448 2.866374 5.063329 9.292005 2.730837 4.040447 1.093769 8.854007 8.974323 7.304255 7.086051 4.764304 2.420779 6.058806 9.236015 9.160084 4.415639 10.989624 1.806668 0.000000 2.095745 10.438300 7.024163 5.171069 4.238507 8.511545 6.521346 6.359520 5.023080 2.867001 5.063862 9.007493 2.731248 4.040803 1.093775 8.979318 9.069561 7.304591 7.086786 4.764788 2.421450 6.059312 8.822326 8.771264 4.415790 10.831183 1.806661 1.812665 0.000000 1.9578121 0.2456431 0.2252852 -9.91271 -9.90737 -9.90648 -9.90303 -9.90087 -9.90022 -9.89972 -9.89866 -9.89686 -9.89683 -0.98173 -0.93385 -0.79994 -0.75755 -0.71222 -0.69839 -0.67137 -0.65505 -0.62808 -0.57334 -0.56473 -0.54405 -0.52788 -0.47929 -0.46307 -0.45531 -0.45135 -0.42247 -0.41813 -0.40518 -0.40226 -0.39284 -0.38220 -0.37287 -0.36318 -0.35614 -0.34967 -0.33288 -0.32041 -0.31223 -0.30345 -0.29511 -0.28041 -0.26984 -0.26186 -0.24679 -0.21459 -0.20703 -0.18206 -0.05980 -0.03155 -0.00630 0.04610 0.05037 0.05766 0.08639 0.09801 0.10515 0.11047 0.11733 0.12217 0.13440 0.13754 0.15163 0.15970 0.16096 0.17376 0.17494 0.17952 0.18740 0.19216 0.20123 0.20848 0.21083 0.22540 0.23342 0.24138 0.24881 0.26358 0.27234 0.27714 0.29006 0.29119 0.29732 0.30599 0.31281 0.32166 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85937 0.94410 0.89284 1.04103 1.10761 1.30084 0.23373 0.27632 0.47040 1.13229 0.85955 0.94416 0.88975 1.01038 1.17833 1.27336 0.25917 0.40667 0.47484 1.17435 0.81398 0.75367 0.37772 0.90999 0.91943 0.77569 -0.17004 -0.27499 0.19456 1.17430 0.81381 0.75392 0.42700 0.92633 0.91586 0.78761 -0.07484 -0.28565 0.19623 1.17432 0.81378 0.75464 0.44781 0.92022 0.92342 0.77682 -0.10970 -0.29572 0.18860 1.17424 0.81413 0.72344 0.68785 0.87913 0.93405 0.87948 0.14102 0.23580 0.12951 1.17433 0.81388 0.74818 0.57639 0.92056 0.94114 0.77596 0.16505 0.25426 0.25812 1.17436 0.81399 0.75041 0.54659 0.93887 0.92134 0.77081 0.14297 0.11446 0.25131 1.17434 0.81397 0.75131 0.53604 0.93161 0.93026 0.77239 0.10251 0.16511 0.25141 1.17422 0.81399 0.74034 0.54218 0.91308 0.93278 0.82835 0.12258 0.21531 0.29510 1.17436 0.81398 0.75370 0.53228 0.93177 0.93483 0.76157 0.08897 0.16385 0.24745 1.17442 0.81424 0.75006 0.58332 0.72058 0.95921 0.90714 0.05410 0.26041 0.10665 1.17443 0.81396 0.77678 0.29960 0.77533 0.96552 0.81063 -0.02347 -0.11384 0.19347 1.17434 0.81404 0.75059 0.55042 0.94808 0.90842 0.78012 0.09620 0.11921 0.23624 1.17432 0.81428 0.75153 0.68029 0.92319 0.76128 0.96846 0.19829 0.08618 0.18128 0.51347 0.28507 0.50950 0.25942 0.51954 0.22742 0.52026 0.24409 0.52039 0.24447 0.51942 0.22507 0.51884 0.23887 0.51510 0.25457 0.51918 0.27885 0.51380 0.22743 0.49737 0.16928 0.51423 0.24128 0.51684 0.25939 0.51683 0.25929 -1.3171 -2.9298 0.5134 3.2530 -84.5636 -79.7053 -93.0526 -2.8964 7.8387 2.5267 1.2102 6.0685 -7.2788 -2.8964 7.8387 2.5267 -95.9707 6.3864 -5.3823 -24.8107 -101.7852 31.1725 -8.5087 1.2535 0.2331 0.3690 -5026.0185 -665.3294 -209.7422 -346.3479 248.3534 -126.9960 -7.9360 -47.0588 -16.5621 -955.3299 -921.7588 -164.6088 41.1466 -8.3194 -29.0185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,8,9,11,14,6,12,7,10,3,4,5,13,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29OOC3C3C3CC3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;s3s4;s3;s5s8;s5;s4;s2s6;s1s10;s11s13;s1;s6;s6;s7;s8;s9;s10;s11;s12;s12;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.150999 0.000000 6.538300 3.850914 0.000000 4.249889 6.039908 2.474204 0.000000 3.776789 6.584445 2.879788 1.447895 0.000000 8.033727 2.509726 1.520264 3.872953 4.399342 0.000000 5.681067 4.718086 1.401253 1.431285 2.485840 2.548010 0.000000 6.224402 4.650581 1.436065 2.837297 2.462388 2.563202 2.437144 0.000000 4.995196 5.956130 2.469183 2.473278 1.434083 3.853142 2.828754 1.396171 0.000000 2.488600 7.986317 4.314698 2.494089 1.435056 5.834291 3.796222 3.782754 2.509183 0.000000 3.671931 7.101959 3.795140 1.436898 2.478372 5.058046 2.510615 4.273922 3.779452 2.845136 0.000000 8.720205 1.470052 2.543656 4.683624 5.151840 1.550576 3.451652 3.314857 4.553769 6.538878 5.816150 0.000000 1.403126 8.768898 5.145229 2.852260 2.453644 6.634651 4.283309 4.915929 3.777403 1.399669 2.447349 7.346818 0.000000 2.381605 8.377747 4.936991 2.462795 2.847036 6.307104 3.779306 5.117404 4.280598 2.463314 1.390327 7.035296 1.434967 0.000000 1.464020 10.832459 7.199018 5.167329 4.320842 8.718646 6.568916 6.604428 5.249603 2.886497 4.892777 9.373776 2.448978 3.727702 0.000000 8.613014 2.764237 2.169106 4.592323 4.897840 1.109755 3.377894 2.745898 4.110733 6.310748 5.853009 2.176077 7.233924 7.039010 9.181006 0.000000 8.349772 2.704642 2.175446 4.108931 4.921518 1.105336 2.687951 3.456636 4.627419 6.330457 5.074750 2.164309 6.950374 6.411741 9.175177 1.782496 0.000000 6.272313 4.639887 2.165985 2.181559 3.474067 2.757748 1.097950 3.438070 3.926676 4.672165 2.733787 3.586770 4.916997 4.118537 7.309331 3.693742 2.463541 0.000000 7.149428 4.490958 2.188948 3.934707 3.454636 2.755041 3.426987 1.097459 2.161835 4.668302 5.371341 3.325248 5.892519 6.189279 7.386004 2.562899 3.781579 4.340133 0.000000 5.147488 6.697478 3.462099 3.466989 2.187126 4.727842 3.925588 2.165408 1.096866 2.737590 4.660891 5.332275 4.129341 4.924839 5.088974 4.824199 5.583710 5.023513 2.490744 0.000000 2.788966 8.545037 4.943176 3.477550 2.182363 6.438035 4.665406 4.121237 2.730882 1.094769 3.939825 7.094613 2.181435 3.465415 2.592199 6.789682 7.052947 5.620299 4.821382 2.500917 0.000000 4.537891 7.048141 4.139056 2.189735 3.470901 5.166161 2.742437 4.913589 4.658802 3.941455 1.096325 5.895463 3.442907 2.156559 5.852599 6.039972 4.959496 2.506786 5.994259 5.616858 5.036150 0.000000 8.422252 2.046940 2.807972 4.459253 5.104332 2.191307 3.296442 3.733090 4.771525 6.425439 5.408965 1.102215 7.073807 6.632800 9.178464 3.094457 2.509541 3.258148 3.993669 5.628167 7.076609 5.383870 0.000000 8.658494 2.138264 2.789443 4.890515 5.056528 2.196722 3.868438 3.061412 4.243987 6.379384 6.129932 1.111096 7.328840 7.222234 9.156333 2.538930 3.091908 4.261826 2.840834 4.844683 6.784875 6.383171 1.793336 0.000000 2.541795 9.236159 5.923761 3.466223 3.940380 7.230970 4.683457 6.192031 5.374224 3.435161 2.176816 7.937603 2.175353 1.094059 4.003655 8.001319 7.234484 4.844484 7.270540 5.996261 4.347133 2.514035 7.455810 8.184867 0.000000 10.582073 0.990585 4.121873 6.485148 6.902243 2.711478 5.169912 4.746143 6.115530 8.316178 7.640508 2.022855 9.196625 8.897405 11.183530 2.548963 3.005808 5.195317 4.387146 6.765849 8.796999 7.655603 2.880462 2.417772 9.802137 0.000000 2.049615 11.882408 8.257536 6.142922 5.386957 9.775819 7.562784 7.699018 6.348349 3.958422 5.708121 10.424902 3.327662 4.430635 1.099779 10.257417 10.196195 8.243671 8.485764 6.176802 3.686128 6.587154 10.188232 10.221790 4.463523 12.255523 0.000000 2.131695 10.804597 7.072605 5.220427 4.242620 8.583123 6.564588 6.373084 5.010090 2.872323 5.126048 9.363118 2.769202 4.097302 1.107643 8.923924 9.062671 7.369047 7.082412 4.742467 2.385595 6.125771 9.292866 9.131796 4.503124 11.065019 1.805603 0.000000 2.131850 10.546117 7.078097 5.224544 4.245271 8.578711 6.570350 6.377301 5.013339 2.873953 5.130622 9.076291 2.771306 4.100718 1.107640 9.049330 9.135184 7.376191 7.088993 4.746483 2.385158 6.130930 8.871785 8.751252 4.506209 10.904101 1.805491 1.809323 0.000000 1.9176064 0.2383622 0.2190533 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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6263 LenP2D= 20991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.43D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.117757560758 -653.197191426551 -0.079433865793 -653.338836042211 -0.141644615660 -653.350555154607 -0.011719112396 -653.356033763012 -0.005478608405 -653.357345849902 -0.001312086890 -653.357364139402 -0.000018289499 -653.357368656221 -0.000004516819 -653.357332133242 0.000036522979 -653.357332114474 0.000000018769 -653.357332245197 -0.000000130723 -653.357332306744 -0.000000061547 -653.357332312319 -0.000000005575 -653.357332312406 -0.000000000087 -653.357332312427 -0.000000000021 -653.357332312453 -0.000000000026 -653.357332312 16 6.507783616895e+02 -3.344189119367e+03 1.129368793915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.18200572e-01 -1.15266001e+00 2.01988971e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011180301 0.003402409 -0.001068693 0.021817217 0.015657301 -0.004796221 0.010414090 -0.009706002 0.006619607 0.004623826 0.016087170 0.000875918 -0.003183078 -0.014567806 -0.001640026 -0.000347138 0.004772450 0.005789045 -0.012267780 0.005561562 -0.001125655 0.011794664 0.003638863 0.000721130 -0.015949533 -0.002287408 -0.002678411 0.009341998 -0.005055904 0.000848531 0.015997130 0.003630138 0.002356285 -0.000901112 0.004481963 -0.002342654 -0.005924713 0.020548658 0.001075310 -0.006911491 -0.006455727 -0.001367150 -0.009056673 0.010118186 -0.000218166 0.001209750 -0.003068934 -0.002751677 -0.000302503 -0.000374726 -0.005155159 0.002373905 0.004656605 0.001301154 0.003487896 -0.004071043 0.000701028 -0.001644861 -0.005225923 -0.000547376 -0.002915019 -0.006836000 -0.000951369 0.001108102 0.003673621 0.000442216 -0.005435365 -0.005041749 0.002079893 -0.007305069 -0.003915524 -0.002157765 -0.002860383 0.001669008 -0.000212188 0.005753657 -0.008765121 0.006374697 -0.003346950 -0.007574481 -0.001067036 0.000172207 -0.007920908 0.004689251 0.001437528 -0.007030676 -0.005794522 0.021817217 0.006932012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.365415648458 -653.365452294167 -0.000036645709 -653.365451728707 0.000000565460 -653.365452573936 -0.000000845229 -653.365452580525 -0.000000006589 -653.365452592891 -0.000000012365 -653.365452593251 -0.000000000360 -653.365452593259 -0.000000000008 -653.365452593282 -0.000000000023 -653.365452593 9 6.500891363416e+02 -3.321955918245e+03 1.118627199303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13234 0.85935 0.94576 0.90262 1.03600 1.09140 1.30079 0.25112 0.27277 0.47240 1.13237 0.85948 0.94842 0.90651 0.99409 1.17588 1.26124 0.27662 0.40895 0.47405 1.17439 0.81402 0.75300 0.40037 0.89964 0.91137 0.77109 -0.15887 -0.27404 0.19904 1.17433 0.81383 0.75338 0.44241 0.92140 0.90771 0.78413 -0.08447 -0.28610 0.19559 1.17436 0.81380 0.75379 0.46774 0.91550 0.91445 0.77318 -0.11677 -0.29726 0.18905 1.17426 0.81415 0.72320 0.68788 0.86764 0.93573 0.87683 0.13590 0.24515 0.12705 1.17436 0.81390 0.74756 0.59392 0.91407 0.93292 0.77147 0.16242 0.24982 0.26173 1.17439 0.81402 0.74958 0.56289 0.92822 0.91715 0.76611 0.13904 0.10956 0.25448 1.17437 0.81400 0.75022 0.55407 0.92123 0.92575 0.76980 0.10842 0.15906 0.25476 1.17426 0.81401 0.74052 0.56062 0.90585 0.92507 0.81918 0.11525 0.21022 0.29596 1.17438 0.81401 0.75275 0.54894 0.92022 0.93201 0.76064 0.09849 0.15875 0.25048 1.17446 0.81425 0.74720 0.59618 0.70603 0.95942 0.90237 0.05176 0.25112 0.11539 1.17447 0.81400 0.77474 0.32318 0.76477 0.95696 0.80671 -0.01638 -0.11582 0.19589 1.17436 0.81407 0.74997 0.55673 0.93782 0.90706 0.77857 0.09661 0.11091 0.24054 1.17435 0.81432 0.74829 0.68716 0.93214 0.74397 0.95945 0.20855 0.08382 0.18502 0.51232 0.28889 0.51169 0.25742 0.51579 0.23780 0.51650 0.25438 0.51644 0.25159 0.51509 0.23538 0.51576 0.24383 0.51649 0.25251 0.51550 0.28553 0.51153 0.23598 0.49117 0.17646 0.51299 0.24153 0.51154 0.26654 0.51155 0.26647 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.264550 -0.437628 0.509989 0.377779 0.412162 -0.587800 -0.622180 -0.415421 -0.431679 -0.560948 -0.410660 -0.318162 0.321477 -0.366618 -0.537073 0.198785 0.230892 0.246408 0.229121 0.231962 0.249525 0.240410 0.230994 0.198967 0.252489 0.332373 0.245485 0.221916 0.221985 0.00000 -5.36426498e-01 -1.15642532e+00 2.33579513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3635 -2.9393 0.5937 3.2941 -87.0046 -78.9322 -93.7961 -2.1019 8.7654 2.8149 -0.4269 7.6454 -7.2185 -2.1019 8.7654 2.8149 -105.9141 4.5266 -6.3565 -24.3424 -106.5253 35.7826 -9.4004 0.3284 0.1762 -0.8908 -5293.3647 -669.6845 -219.3638 -321.7332 297.1712 -118.4685 -13.0713 -43.9019 -25.1324 -958.8370 -961.2074 -167.2371 41.8456 -6.5175 -26.8876 0 -653.3654526 4.852E-9 1.98E-5 -0.31741,5.6841768,-5.3667668,-1.5627388,6.5168552,2.0928143 C01 [X(C13H14O2)] -0.5364265 -1.1564253 0.2335795 @ -0.000014637 0.000064366 0.000006793 -0.000051275 0.000009346 -0.000002517 0.000017678 0.000031194 0.000014863 -0.000000758 -0.000031160 0.000000758 0.000005717 0.000025410 0.000000817 0.000004220 -0.000009356 0.000009810 -0.000009228 -0.000009122 0.000001810 -0.000029866 -0.000011021 -0.000010281 0.000006006 -0.000017727 -0.000002904 0.000021990 -0.000001112 0.000000264 -0.000032788 0.000015031 0.000001377 0.000071332 0.000039129 0.000000802 -0.000024409 -0.000004353 -0.000002741 0.000070604 -0.000009941 0.000011963 -0.000022702 -0.000045322 -0.000011454 -0.000010034 -0.000019186 -0.000008463 -0.000005458 0.000005642 -0.000011807 -0.000000460 0.000006428 0.000005103 0.000010540 -0.000002222 -0.000002654 -0.000001960 -0.000000895 -0.000007228 0.000006637 -0.000010591 -0.000003930 0.000003908 -0.000002751 0.000006884 -0.000022042 -0.000005375 -0.000005800 -0.000014807 -0.000007957 -0.000009193 -0.000025145 -0.000001643 0.000002071 0.000017955 -0.000028232 0.000019949 0.000006095 0.000017567 -0.000000156 0.000010719 -0.000000685 0.000004510 0.000012169 0.000004537 -0.000008646 188.13789999999995 AuxInfo=1/0/N:15,8,9,11,14,6,12,7,10,3,4,5,13,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29OOC3C3C3CC3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;s3s4;s3;s5s8;s5;s4;s2s6;s1s10;s11s13;s1;s6;s6;s7;s8;s9;s10;s11;s12;s12;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000231610 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,8,9,11,14,6,12,7,10,3,4,5,13,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29OOC3C3C3CC3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;s3s4;s3;s5s8;s5;s4;s2s6;s1s10;s11s13;s1;s6;s6;s7;s8;s9;s10;s11;s12;s12;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17163.inp" -scrdir="/scratch/" chk=000231610-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 000231610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000107 0.000033 0.047346 0.017342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.910002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.8741065962 178 416 178 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,8,9,11,14,6,12,7,10,3,4,5,13,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29OOC3C3C3CC3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;s3s4;s3;s5s8;s5;s4;s2s6;s1s10;s11s13;s1;s6;s6;s7;s8;s9;s10;s11;s12;s12;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.150999 0.000000 6.538301 3.850914 0.000000 4.249889 6.039908 2.474204 0.000000 3.776789 6.584445 2.879788 1.447895 0.000000 8.033727 2.509726 1.520264 3.872953 4.399342 0.000000 5.681068 4.718085 1.401252 1.431285 2.485841 2.548010 0.000000 6.224403 4.650581 1.436065 2.837297 2.462388 2.563202 2.437144 0.000000 4.995196 5.956130 2.469183 2.473278 1.434082 3.853142 2.828754 1.396172 0.000000 2.488599 7.986318 4.314698 2.494089 1.435057 5.834291 3.796223 3.782755 2.509183 0.000000 3.671931 7.101959 3.795141 1.436898 2.478373 5.058046 2.510615 4.273923 3.779451 2.845135 0.000000 8.720205 1.470052 2.543655 4.683624 5.151839 1.550576 3.451651 3.314856 4.553768 6.538877 5.816150 0.000000 1.403127 8.768898 5.145229 2.852260 2.453643 6.634651 4.283309 4.915929 3.777402 1.399668 2.447349 7.346817 0.000000 2.381605 8.377747 4.936992 2.462795 2.847037 6.307104 3.779306 5.117404 4.280598 2.463314 1.390327 7.035295 1.434967 0.000000 1.464020 10.832459 7.199019 5.167330 4.320842 8.718646 6.568917 6.604429 5.249604 2.886497 4.892777 9.373776 2.448978 3.727703 0.000000 8.613014 2.764237 2.169105 4.592323 4.897840 1.109755 3.377893 2.745898 4.110733 6.310748 5.853009 2.176076 7.233923 7.039009 9.181007 0.000000 8.349772 2.704642 2.175445 4.108932 4.921518 1.105336 2.687951 3.456636 4.627419 6.330457 5.074750 2.164309 6.950374 6.411741 9.175177 1.782495 0.000000 6.272314 4.639887 2.165985 2.181559 3.474067 2.757748 1.097950 3.438070 3.926676 4.672165 2.733787 3.586770 4.916997 4.118537 7.309332 3.693742 2.463541 0.000000 7.149429 4.490958 2.188949 3.934707 3.454636 2.755041 3.426987 1.097459 2.161835 4.668302 5.371341 3.325248 5.892518 6.189279 7.386004 2.562899 3.781579 4.340134 0.000000 5.147489 6.697479 3.462100 3.466989 2.187125 4.727843 3.925588 2.165408 1.096867 2.737591 4.660892 5.332274 4.129341 4.924839 5.088974 4.824199 5.583710 5.023513 2.490744 0.000000 2.788966 8.545038 4.943176 3.477550 2.182363 6.438035 4.665407 4.121238 2.730882 1.094769 3.939825 7.094613 2.181435 3.465415 2.592199 6.789682 7.052947 5.620300 4.821382 2.500917 0.000000 4.537891 7.048141 4.139056 2.189736 3.470902 5.166161 2.742437 4.913589 4.658802 3.941455 1.096326 5.895463 3.442907 2.156559 5.852600 6.039971 4.959496 2.506786 5.994259 5.616858 5.036151 0.000000 8.422252 2.046940 2.807972 4.459253 5.104332 2.191307 3.296442 3.733090 4.771525 6.425439 5.408966 1.102216 7.073807 6.632800 9.178464 3.094457 2.509541 3.258148 3.993669 5.628167 7.076609 5.383871 0.000000 8.658494 2.138264 2.789443 4.890514 5.056527 2.196723 3.868437 3.061412 4.243987 6.379384 6.129932 1.111096 7.328840 7.222234 9.156333 2.538931 3.091908 4.261826 2.840834 4.844684 6.784875 6.383171 1.793336 0.000000 2.541795 9.236159 5.923760 3.466223 3.940380 7.230969 4.683457 6.192031 5.374224 3.435161 2.176815 7.937603 2.175353 1.094058 4.003655 8.001318 7.234484 4.844483 7.270539 5.996260 4.347133 2.514035 7.455810 8.184867 0.000000 10.582073 0.990585 4.121873 6.485148 6.902243 2.711478 5.169911 4.746142 6.115530 8.316179 7.640509 2.022855 9.196624 8.897405 11.183530 2.548963 3.005808 5.195317 4.387146 6.765849 8.796999 7.655603 2.880462 2.417772 9.802137 0.000000 2.049615 11.882408 8.257537 6.142922 5.386958 9.775819 7.562785 7.699019 6.348350 3.958422 5.708121 10.424902 3.327663 4.430636 1.099779 10.257417 10.196195 8.243672 8.485764 6.176802 3.686128 6.587154 10.188233 10.221790 4.463523 12.255523 0.000000 2.131695 10.804598 7.072606 5.220427 4.242620 8.583123 6.564589 6.373085 5.010090 2.872323 5.126048 9.363118 2.769202 4.097302 1.107642 8.923924 9.062671 7.369047 7.082412 4.742467 2.385595 6.125771 9.292866 9.131797 4.503123 11.065019 1.805603 0.000000 2.131851 10.546117 7.078097 5.224544 4.245272 8.578712 6.570350 6.377302 5.013339 2.873953 5.130622 9.076291 2.771307 4.100719 1.107640 9.049330 9.135184 7.376192 7.088993 4.746483 2.385158 6.130930 8.871786 8.751253 4.506209 10.904101 1.805491 1.809323 0.000000 C13H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,8,9,11,14,6,12,7,10,3,4,5,13,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29OOC3C3C3CC3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3;s3s4;s3;s5s8;s5;s4;s2s6;s1s10;s11s13;s1;s6;s6;s7;s8;s9;s10;s11;s12;s12;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9176065 0.2383622 0.2190532 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= 7021 NPrTT= 35868 LenC2= 6263 LenP2D= 20991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.43D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.142616271820 -653.214024034942 -0.071407763121 -653.345779664533 -0.131755629591 -653.358343832817 -0.012564168284 -653.364018403039 -0.005674570223 -653.365363640262 -0.001345237223 -653.365386308214 -0.000022667952 -653.365391043028 -0.000004734814 -653.365425535656 -0.000034492628 -653.365425578504 -0.000000042848 -653.365425706705 -0.000000128201 -653.365425850236 -0.000000143530 -653.365425859031 -0.000000008795 -653.365425859114 -0.000000000083 -653.365425859150 -0.000000000036 -653.365425859171 -0.000000000021 -653.365425859 16 6.500891737931e+02 -3.321955806983e+03 1.118627100734e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782534. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.44D-15 1.11D-09 XBig12= 6.05D+02 1.60D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.44D-15 1.11D-09 XBig12= 1.76D+02 2.16D+00. 87 vectors produced by pass 2 Test12= 7.44D-15 1.11D-09 XBig12= 8.26D-01 8.85D-02. 87 vectors produced by pass 3 Test12= 7.44D-15 1.11D-09 XBig12= 4.02D-04 2.60D-03. 55 vectors produced by pass 4 Test12= 7.44D-15 1.11D-09 XBig12= 5.32D-08 4.14D-05. 7 vectors produced by pass 5 Test12= 7.44D-15 1.11D-09 XBig12= 6.63D-12 3.21D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.11D-09 XBig12= 2.09D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 412 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.400 8.647 144.423 12.826 0.990 77.080 458.486 37.359 313.917 34.831 4.394 118.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1390.600S 2017-12-21T08:23:54.000+01:00 -18.79522 -18.75700 -9.96608 -9.95280 -9.94245 -9.91876 -9.91428 -9.91388 -9.90897 -9.90684 -9.90619 -9.90560 -9.90493 -9.90334 -9.90202 -0.97066 -0.92270 -0.79513 -0.75331 -0.70968 -0.69652 -0.66798 -0.65169 -0.62828 -0.57140 -0.56507 -0.54137 -0.52864 -0.47726 -0.46141 -0.45407 -0.44657 -0.41700 -0.41477 -0.40510 -0.40146 -0.39185 -0.38052 -0.36988 -0.36338 -0.35421 -0.34591 -0.33528 -0.32313 -0.31083 -0.30568 -0.29585 -0.28143 -0.27415 -0.26269 -0.24739 -0.21735 -0.20720 -0.18399 -0.06671 -0.03714 -0.00940 0.04033 0.04245 0.04990 0.08302 0.09408 0.10209 0.11117 0.11404 0.11791 0.13001 0.13178 0.14699 0.14997 0.15914 0.16588 0.16916 0.17287 0.18056 0.18446 0.19527 0.20480 0.20691 0.22432 0.22942 0.23633 0.24592 0.25647 0.26920 0.27708 0.28538 0.28906 0.29001 0.30304 0.30612 0.31616 0.32902 0.33833 0.34672 0.35177 0.35830 0.36189 0.36811 0.36957 0.38013 0.38265 0.39225 0.39895 0.41310 0.42167 0.42662 0.42972 0.44042 0.45330 0.45757 0.47746 0.49277 0.50552 0.51958 0.53176 0.54845 0.55608 0.57808 0.58273 0.63206 0.63993 0.65316 0.66735 0.67593 0.71974 0.74893 0.76582 0.77692 0.78265 0.79240 0.81708 0.83372 0.85825 0.85985 0.89533 0.92816 0.94365 0.95544 0.97680 0.98485 0.99240 1.00611 1.04417 1.04601 1.05081 1.06479 1.07966 1.08959 1.10918 1.12137 1.16946 1.17938 1.19301 1.21553 1.24085 1.30842 1.34934 1.37297 1.43184 1.46461 1.64121 1.78826 22.27160 22.46122 22.51033 22.51878 22.56465 22.58733 22.59453 22.65511 22.69003 22.72182 22.75082 22.77000 22.79936 41.48187 41.55735 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.264543 -0.437632 0.510123 0.377792 0.412178 -0.587602 -0.622188 -0.415482 -0.431748 -0.561044 -0.410709 -0.318187 0.321492 -0.366594 -0.537021 0.198721 0.230828 0.246399 0.229119 0.231986 0.249554 0.240434 0.230964 0.198958 0.252481 0.332373 0.245477 0.221903 0.221969 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C C C C C C C C C -0.264543 -0.105260 0.510123 0.377792 0.412178 -0.158053 -0.375789 -0.186363 -0.199762 -0.311490 -0.170275 0.111735 0.321492 -0.114113 0.152329 0.00000 5.90624064e-01 -1.10306633e+00 -3.37231749e-01 2.51400007e+02 8.64732780e+00 1.44422788e+02 1.28259913e+01 9.89716494e-01 7.70800429e+01 -20.0434 -7.1299 -0.0005 0.0004 0.0005 4.9586 26.5533 42.3053 89.8108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6421 41.9975 89.7693 98.3325 137.1545 173.2558 188.2195 221.9843 250.4174 270.7345 300.1048 325.8986 384.4672 392.0462 401.6789 442.1159 477.4216 500.5761 519.1041 568.1554 612.2084 664.7582 685.0484 749.6636 776.1646 795.8173 811.1024 822.6938 834.2502 872.9038 907.2878 916.6318 954.7381 957.0653 966.9427 971.7099 996.2279 1018.8235 1032.5923 1114.2012 1118.6494 1122.8738 1153.3975 1158.6615 1181.5855 1184.5767 1254.2413 1257.8329 1262.0471 1276.9514 1281.3642 1332.7302 1340.0437 1372.0264 1408.9076 1417.2509 1432.0063 1438.4539 1465.8789 1465.9596 1472.5813 1481.2440 1482.3631 1513.1683 1583.5170 1611.6417 1641.7813 2958.5552 2959.3526 2972.6940 3045.8784 3047.3790 3087.0387 3110.2434 3113.1827 3125.5487 3130.4379 3135.9185 3147.6065 3169.6373 3560.9449 3.6448 5.2822 2.2056 3.4739 4.4362 3.4657 3.3354 1.5414 2.9984 2.1962 2.0249 1.8234 3.4613 4.3547 3.1674 5.5288 2.5222 3.9738 6.4095 3.2915 4.7893 4.5203 4.3717 5.2510 2.2679 1.1768 1.5094 1.4256 3.6697 1.7743 1.7086 4.1312 3.6447 2.5088 1.6638 1.3961 4.5211 2.4194 2.3479 1.2635 1.2369 1.4498 1.3417 1.3619 1.4896 1.6069 1.8817 1.9942 1.6950 1.8143 1.2521 1.3487 1.6619 1.2018 2.8859 5.0603 2.3571 1.9435 1.0855 1.0532 1.1109 1.1001 2.3486 3.9055 7.6652 5.9077 6.8153 1.0332 1.0685 1.0640 1.1038 1.0953 1.0981 1.0866 1.0914 1.0993 1.0891 1.0973 1.0908 1.0959 1.0661 0.0011 0.0055 0.0105 0.0198 0.0492 0.0613 0.0696 0.0448 0.1108 0.0948 0.1074 0.1141 0.3014 0.3944 0.3011 0.6367 0.3387 0.5867 1.0176 0.6260 1.0576 1.1769 1.2088 1.7387 0.8050 0.4391 0.5851 0.5685 1.5048 0.7965 0.8287 2.0451 1.9574 1.3540 0.9165 0.7767 2.6437 1.4796 1.4750 0.9242 0.9119 1.0770 1.0517 1.0772 1.2253 1.3285 1.7441 1.8590 1.5907 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