Gaussian 09 GINC-KIMIK2029 CBGUSER 000118400 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1253999999999 0 1 AuxInfo=1/0/N:16,14,15,10,12,11,13,7,9,17,6,8,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:31OOOOO1C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s8;s7;s9s10;s7;s12;s1;s2;s3;s4s5s13;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11862.inp" -scrdir="/scratch/" chk=000118400.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118400 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 16 16 16 16 16 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 15.9949146 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 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 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 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 R31 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 16 6 14 8 15 9 16 17 31 17 7 8 10 12 9 11 11 18 19 13 20 17 21 22 23 24 25 26 27 28 29 30 1.365 1.4251 1.3637 1.4257 1.3621 1.4263 1.3534 0.981 1.2194 1.3949 1.3947 1.3949 1.4568 1.3949 1.3949 1.3948 1.087 1.0845 1.3502 1.0877 1.4766 1.0847 1.0943 1.0957 1.0933 1.0941 1.0956 1.0936 1.0953 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 9 17 1 1 7 6 6 10 2 2 6 3 3 8 7 7 11 9 9 10 7 7 13 12 12 17 1 1 1 22 22 23 2 2 2 25 25 26 3 3 3 28 28 29 4 4 5 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 14 15 16 31 7 8 8 10 12 12 6 9 9 8 11 11 11 18 18 10 19 19 13 20 20 17 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 13 13 116.9264 116.9764 117.032 111.9967 120.5813 119.4168 120.002 119.995 121.1312 118.8738 120.0881 119.9089 120.003 120.6056 119.3958 119.9985 120.0038 122.1032 117.8828 119.9977 124.0422 115.9597 125.2304 115.564 119.2031 119.9966 122.4583 117.5326 107.8297 112.5172 109.9515 107.9518 107.8292 110.5913 107.9679 112.2507 110.0253 108.1582 107.935 110.3606 111.6135 111.6372 107.089 112.4082 106.8507 106.8579 124.8421 108.7014 126.4565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 6 6 6 15 15 8 8 8 16 16 9 9 9 31 31 1 1 8 8 1 1 7 7 6 6 12 12 6 6 10 10 2 2 6 6 3 3 8 8 7 7 18 18 7 7 20 20 12 12 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 6 6 14 14 14 8 8 15 15 15 9 9 16 16 16 17 17 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 7 8 22 23 24 6 9 25 26 27 8 11 28 29 30 5 13 10 12 10 12 2 9 2 9 11 18 11 18 13 20 13 20 3 11 3 11 10 19 10 19 9 19 9 19 17 21 17 21 4 5 4 5 -120.0016 60.0334 142.9797 24.0442 -99.7027 -120.0815 59.9997 146.5225 27.4013 -95.9124 179.9979 -0.0077 63.4386 -63.308 -179.9455 -0.0392 -179.9617 -179.9663 0.034 -0.0015 179.9988 0.048 179.9667 -179.9173 0.0015 -0.0083 -178.8229 179.9914 1.1768 -148.8311 30.5936 31.1692 -149.4061 -0.0784 179.9272 -179.9973 0.0083 179.9875 -0.2745 -0.018 179.72 0.018 -179.7405 178.882 -0.8765 179.5364 0.8483 0.1309 -178.5571 -179.4379 0.6412 -0.6863 179.3928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7530 LenP2D= 24654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.99D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00323 0.00972 0.01076 0.01352 0.01869 0.01918 0.01975 0.01992 0.02110 0.02138 0.02156 0.02160 0.02174 0.02182 0.02194 0.02268 0.02308 0.02339 0.02665 0.02696 0.05919 0.10064 0.10153 0.10175 0.10734 0.10761 0.10825 0.14464 0.15692 0.15942 0.15967 0.15986 0.16000 0.16000 0.16008 0.16021 0.16027 0.16034 0.16097 0.16138 0.16488 0.21980 0.22063 0.22474 0.23169 0.24103 0.24578 0.24878 0.24990 0.25022 0.25474 0.25579 0.29860 0.33512 0.34003 0.34166 0.34179 0.34204 0.34233 0.34272 0.34331 0.34346 0.34447 0.34989 0.35150 0.35307 0.35479 0.36228 0.37451 0.39110 0.40456 0.41692 0.42114 0.44223 0.44765 0.46827 0.47916 0.49096 0.49941 0.51237 0.52843 0.55008 0.55840 0.57279 0.65373 0.92309 RFO step: Lambda=-5.00008864D-08. 1 2 0.00066424 0.00000027 0.00000024 0.00000009 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 R31 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 2.63175 2.78680 2.66180 2.79567 2.64688 2.77367 2.67502 1.88028 2.37922 2.72318 2.68951 2.68107 2.76216 2.69898 2.67703 2.65178 2.06787 2.06547 2.59335 2.07229 2.77447 2.06746 2.08097 2.09066 2.07873 2.08010 2.09436 2.08196 2.09124 2.09020 2.07806 2.13108 2.04307 2.05442 1.88758 2.00470 2.17134 2.10578 2.06001 2.07945 2.14366 2.07591 2.12068 2.08041 2.01594 2.16342 2.10351 2.13043 2.07894 2.07377 2.08604 2.10718 2.08989 2.21212 2.02675 2.04432 2.10361 2.15667 2.02289 1.81687 1.93609 1.93610 1.91643 1.93868 1.91780 1.83315 1.92861 1.93107 1.91923 1.92728 1.92283 1.94254 1.93728 1.83161 1.91804 1.91591 1.91677 2.11237 1.93286 2.23796 -2.68611 0.51144 2.86823 0.80808 -1.32854 -2.16061 1.10124 3.11829 1.04930 -1.08511 3.04931 -0.06542 1.12053 -1.02175 -3.09136 -0.00255 3.13999 -3.10210 0.05227 -0.01417 3.14019 0.06982 3.09398 -3.01274 0.01142 0.00084 -3.13026 3.12916 -0.00195 -3.10675 0.03331 0.04826 -3.09486 -0.08995 3.02578 -3.11099 0.00474 3.09560 -0.03248 -0.01785 3.13725 0.01507 -3.13990 -3.13698 -0.00877 -3.13030 0.01695 0.01284 -3.12310 -3.13238 0.01024 0.00397 -3.13659 0.00001 -0.00005 -0.00001 -0.00006 0.00002 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00005 -0.00001 -0.00003 -0.00002 -0.00005 0.00001 0.00000 -0.00004 -0.00007 0.00013 0.00000 0.00006 0.00005 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00009 0.00001 0.00000 0.00008 0.00000 0.00002 0.00005 0.00002 0.00004 0.00004 0.00001 0.00003 0.00015 -0.00006 0.00006 0.00003 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 -0.00008 0.00010 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00003 0.00003 -0.00011 0.00008 0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00009 0.00005 0.00000 0.00000 0.00000 0.00003 0.00001 0.00004 -0.00005 0.00002 -0.00005 0.00001 0.00003 0.00008 -0.00012 0.00001 -0.00002 0.00009 -0.00006 -0.00003 0.00021 0.00036 0.00046 0.00047 0.00050 0.00012 -0.00003 0.00014 0.00018 0.00020 -0.00032 -0.00032 0.00025 0.00036 0.00032 0.00002 -0.00013 0.00004 0.00003 -0.00011 -0.00012 -0.00024 -0.00009 -0.00009 0.00007 0.00010 0.00012 0.00011 0.00013 0.00069 0.00059 0.00068 0.00058 0.00013 0.00012 -0.00002 -0.00002 0.00001 -0.00007 0.00001 -0.00006 -0.00005 0.00002 -0.00007 0.00000 0.00000 0.00001 0.00009 0.00010 0.00012 -0.00005 0.00011 -0.00006 0.00003 -0.00007 -0.00006 -0.00013 0.00006 -0.00006 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00007 0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00010 0.00010 0.00007 -0.00002 0.00006 -0.00002 -0.00003 0.00005 0.00001 -0.00006 -0.00006 0.00008 -0.00002 -0.00001 -0.00002 0.00003 -0.00004 -0.00001 0.00005 0.00002 -0.00007 0.00005 0.00000 -0.00003 0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00003 0.00010 -0.00005 0.00000 -0.00007 -0.00006 0.00002 0.00007 0.00001 0.00003 -0.00007 0.00005 0.00004 -0.00004 -0.00007 -0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00009 -0.00014 0.00027 0.00032 0.00031 -0.00043 -0.00038 -0.00008 -0.00007 -0.00004 -0.00051 -0.00056 0.00056 0.00058 0.00055 -0.00006 0.00006 -0.00004 0.00011 0.00000 0.00015 0.00002 -0.00003 -0.00003 -0.00008 0.00002 0.00014 -0.00014 -0.00002 -0.00003 0.00025 0.00013 0.00041 0.00001 0.00007 0.00007 0.00013 -0.00005 0.00001 -0.00011 -0.00005 0.00003 -0.00003 -0.00009 -0.00014 0.00024 0.00026 -0.00005 -0.00003 -0.00004 0.00009 -0.00006 0.00007 -0.00003 -0.00011 -0.00007 -0.00016 0.00004 -0.00011 0.00002 0.00001 -0.00002 -0.00003 0.00013 -0.00001 0.00007 0.00003 0.00003 -0.00006 0.00001 0.00001 -0.00002 -0.00002 0.00007 0.00000 0.00000 0.00007 -0.00001 0.00001 0.00004 0.00001 0.00005 0.00005 -0.00001 0.00013 0.00024 0.00001 0.00003 0.00009 -0.00003 -0.00006 0.00009 -0.00002 -0.00006 -0.00014 0.00018 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00006 0.00009 0.00002 -0.00010 0.00009 -0.00012 0.00006 0.00006 -0.00004 0.00007 -0.00003 0.00004 -0.00005 0.00014 -0.00005 -0.00001 -0.00007 -0.00003 0.00003 0.00011 -0.00004 0.00005 -0.00012 0.00007 0.00007 0.00005 -0.00019 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00012 0.00022 0.00073 0.00079 0.00082 -0.00032 -0.00041 0.00006 0.00011 0.00017 -0.00083 -0.00088 0.00080 0.00095 0.00087 -0.00004 -0.00007 0.00000 0.00014 -0.00010 0.00004 -0.00022 -0.00012 -0.00011 -0.00001 0.00012 0.00026 -0.00003 0.00011 0.00066 0.00084 0.00081 0.00099 0.00014 0.00019 0.00006 0.00011 -0.00004 -0.00006 -0.00010 -0.00012 -0.00002 0.00000 -0.00016 -0.00015 0.00023 0.00027 0.00005 0.00008 0.00008 0.00004 0.00005 0.00001 2.63171 2.78668 2.66173 2.79551 2.64692 2.77355 2.67504 1.88029 2.37919 2.72315 2.68964 2.68106 2.76222 2.69901 2.67705 2.65173 2.06789 2.06548 2.59333 2.07227 2.77454 2.06747 2.08097 2.09072 2.07872 2.08010 2.09440 2.08197 2.09129 2.09025 2.07805 2.13122 2.04331 2.05443 1.88762 2.00480 2.17131 2.10571 2.06009 2.07943 2.14359 2.07576 2.12086 2.08039 2.01592 2.16342 2.10353 2.13040 2.07888 2.07386 2.08606 2.10708 2.08997 2.21200 2.02681 2.04438 2.10358 2.15674 2.02286 1.81691 1.93604 1.93625 1.91638 1.93868 1.91773 1.83312 1.92864 1.93118 1.91919 1.92733 1.92272 1.94260 1.93735 1.83165 1.91786 1.91591 1.91678 2.11240 1.93283 2.23795 -2.68600 0.51166 2.86896 0.80887 -1.32772 -2.16092 1.10083 3.11835 1.04941 -1.08494 3.04848 -0.06630 1.12133 -1.02080 -3.09049 -0.00259 3.13992 -3.10210 0.05241 -0.01428 3.14023 0.06960 3.09387 -3.01285 0.01141 0.00096 -3.13000 3.12913 -0.00183 -3.10609 0.03415 0.04907 -3.09387 -0.08981 3.02597 -3.11093 0.00485 3.09556 -0.03254 -0.01795 3.13714 0.01505 -3.13990 -3.13715 -0.00892 -3.13007 0.01722 0.01288 -3.12302 -3.13230 0.01029 0.00402 -3.13658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.002390 0.000664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.374335e-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 R31 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 16 6 14 8 15 9 16 17 31 17 7 8 10 12 9 11 11 18 19 13 20 17 21 22 23 24 25 26 27 28 29 30 1.3927 1.4747 1.4086 1.4794 1.4007 1.4678 1.4156 0.995 1.259 1.441 1.4232 1.4188 1.4617 1.4282 1.4166 1.4033 1.0943 1.093 1.3723 1.0966 1.4682 1.0941 1.1012 1.1063 1.1 1.1007 1.1083 1.1017 1.1066 1.1061 1.0997 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 9 17 1 1 7 6 6 10 2 2 6 3 3 8 7 7 11 9 9 10 7 7 13 12 12 17 1 1 1 22 22 23 2 2 2 25 25 26 3 3 3 28 28 29 4 4 5 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 14 15 16 31 7 8 8 10 12 12 6 9 9 8 11 11 11 18 18 10 19 19 13 20 20 17 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 13 13 122.1021 117.0594 117.7098 108.1505 114.8611 124.4087 120.6521 118.0296 119.1437 122.8224 118.9408 121.5061 119.1989 115.5048 123.9548 120.5225 122.0645 119.1145 118.8183 119.5214 120.7323 119.7418 126.7449 116.1244 117.1306 120.5281 123.5681 115.903 104.099 110.9299 110.9306 109.8033 111.0784 109.8818 105.032 110.5014 110.6421 109.9636 110.4249 110.1703 111.2991 110.9978 104.9433 109.8958 109.7735 109.8229 121.0299 110.7445 128.2256 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 6 6 6 15 15 8 8 8 16 16 9 9 9 31 31 1 1 8 8 1 1 7 7 6 6 12 12 6 6 10 10 2 2 6 6 3 3 8 8 7 7 18 18 7 7 20 20 12 12 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 6 6 14 14 14 8 8 15 15 15 9 9 16 16 16 17 17 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 7 8 22 23 24 6 9 25 26 27 8 11 28 29 30 5 13 10 12 10 12 2 9 2 9 11 18 11 18 13 20 13 20 3 11 3 11 10 19 10 19 9 19 9 19 17 21 17 21 4 5 4 -153.903 29.3035 164.3374 46.2997 -76.1196 -123.7936 63.0962 178.6647 60.1204 -62.172 174.7126 -3.7485 64.2016 -58.5418 -177.1219 -0.1461 179.908 -177.737 2.9949 -0.8121 179.9199 4.0006 177.2721 -172.6173 0.6542 0.0482 -179.3508 179.2875 -0.1115 -178.0037 1.9086 2.7651 -177.3225 -5.1537 173.3645 -178.2465 0.2717 177.3648 -1.861 -1.0227 179.7515 0.8634 -179.9031 -179.736 -0.5024 -179.3529 0.9713 0.7355 -178.9403 -179.4721 0.5869 0.2276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 224.1253999999999 AuxInfo=1/0/N:16,14,15,10,12,11,13,7,9,17,6,8,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:31OOOOO1C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s8;s7;s9s10;s7;s12;s1;s2;s3;s4s5s13;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748813 0.000000 4.777784 2.768352 0.000000 6.191803 8.315504 8.670107 0.000000 4.989143 7.510386 8.490641 2.281351 0.000000 1.364969 2.389969 3.664141 5.961055 5.183354 0.000000 2.397163 3.661692 4.151800 4.792733 4.338955 1.394936 0.000000 2.382952 1.363699 2.394936 7.154655 6.546822 1.394717 2.415934 0.000000 3.657521 2.387945 1.362126 7.367746 7.128622 2.415890 2.789725 1.394871 0.000000 3.666774 4.153364 3.654715 5.105362 5.175205 2.415983 1.394871 2.789667 2.415934 0.000000 4.154638 3.660349 2.380419 6.459189 6.540456 2.789716 2.415975 2.416003 1.394910 1.394803 0.000000 2.843460 4.873786 5.608328 3.562948 2.882465 2.483832 1.456817 3.758087 4.246357 2.455703 3.739640 0.000000 4.100637 6.053454 6.467655 2.300826 2.409823 3.693131 2.492980 4.869642 5.134742 2.977743 4.352252 1.350248 0.000000 1.425143 2.882403 5.208503 7.248547 5.756289 2.378233 3.461396 2.968731 4.277395 4.632910 4.961978 3.880403 5.203791 0.000000 3.793905 1.425666 2.906254 9.384535 8.484330 3.456844 4.631547 2.378246 2.976916 4.965585 4.285175 5.861793 7.092282 3.448404 0.000000 6.021447 4.193003 1.426281 9.102825 9.213975 4.792512 4.957769 3.675207 2.378150 4.089959 2.695596 6.369564 7.033083 6.518716 4.227349 0.000000 4.991426 7.269148 7.906872 1.353441 1.219410 4.891874 3.830568 6.173502 6.560466 4.427264 5.812362 2.448913 1.476619 5.964828 8.300381 8.500345 0.000000 4.568534 5.239685 4.510466 4.566025 5.012965 3.414745 2.176920 3.876064 3.386255 1.087046 2.131972 2.699567 2.744176 5.546946 6.014483 4.680459 4.115903 0.000000 5.237198 4.575804 2.686106 6.887098 7.237481 3.872276 3.369767 3.424162 2.194460 2.108540 1.084507 4.564011 4.964288 6.021653 5.053075 2.391969 6.407943 2.377995 0.000000 2.580482 5.001499 6.169519 3.946905 2.576897 2.716629 2.161728 4.085263 4.826327 3.358120 4.537269 1.087731 2.107016 3.361629 5.913599 7.066224 2.639823 3.691331 5.433038 0.000000 4.731105 6.311954 6.308573 2.433190 3.328378 4.077774 2.786418 5.050478 5.052172 2.789458 4.081817 2.138216 1.084741 5.923586 7.370348 6.688318 2.199522 2.297837 4.507393 3.089299 0.000000 2.045340 3.958588 6.281555 7.177879 5.421146 3.201088 4.054869 4.005369 5.294768 5.332297 5.850598 4.097671 5.347806 1.094257 4.486842 7.568459 5.847469 6.141078 6.908292 3.323714 6.205642 0.000000 2.104150 2.966374 4.909898 7.436012 5.992911 2.514235 3.441054 2.918221 4.028654 4.422073 4.663575 3.986474 5.332573 1.095654 3.173840 6.137840 6.159665 5.305937 5.658036 3.531083 6.016615 1.771134 0.000000 2.071154 2.577401 5.216927 8.183424 6.738491 2.966042 4.241926 3.155472 4.506965 5.324426 5.432232 4.816742 6.121356 1.093304 3.037578 6.606930 6.926242 6.315227 6.479346 4.373961 6.772720 1.767855 1.799545 0.000000 4.062358 2.047422 3.972789 9.998562 8.900570 4.076917 5.358281 3.216059 4.019056 5.875439 5.314314 6.454928 7.739068 3.416270 1.094099 5.287644 8.845948 6.934616 6.124689 6.345880 8.120984 4.329169 3.261002 2.732527 0.000000 3.876379 2.101339 3.032024 9.139634 8.199991 3.430152 4.422377 2.522758 2.958476 4.684605 4.067304 5.612949 6.855086 3.404708 1.095557 4.205611 8.039377 5.665503 4.794712 5.636616 7.167260 4.392777 2.795634 3.273529 1.773245 0.000000 4.720140 2.072779 2.553664 10.075436 9.349956 4.217106 5.293139 2.939481 3.118997 5.394882 4.467733 6.624670 7.779900 4.514395 1.093644 3.730317 9.067311 6.412423 5.060067 6.799472 7.931458 5.564641 4.245372 4.067558 1.769192 1.797231 0.000000 6.280690 4.692150 2.093961 9.017250 9.127611 5.012088 5.005161 4.036873 2.720406 4.019420 2.707436 6.351899 6.989356 6.691238 4.579909 1.095256 8.423975 4.470438 2.212305 7.036862 6.658222 7.696558 6.154832 6.903091 5.647912 4.289815 4.200579 0.000000 6.280022 4.691870 2.094355 8.778271 9.132356 5.011417 5.003924 4.036630 2.719899 4.017781 2.706018 6.350520 6.837394 6.983797 4.997826 1.095394 8.311372 4.476178 2.213980 7.163712 6.347978 8.008101 6.718173 7.114475 6.054218 5.070347 4.548274 1.820483 0.000000 6.814027 4.670928 2.037444 10.185909 10.264660 5.667025 5.971862 4.431728 3.272728 5.170445 3.775959 7.403561 8.104809 7.200592 4.486838 1.094999 9.572313 5.775165 3.468990 8.057740 7.767243 8.276843 6.817137 7.154210 5.463599 4.563696 3.751037 1.758952 1.759145 0.000000 6.891452 9.148441 9.616447 0.981018 2.419273 6.784737 5.668379 8.026434 8.301604 6.051723 7.417277 4.358692 3.184841 7.881035 10.212812 10.071937 1.946490 5.516646 7.853818 4.571220 3.412265 7.695298 8.095265 8.827795 10.777795 9.956389 10.943666 9.971902 9.758314 11.155736 0.000000 0.8433139 0.2382528 0.1897883 -10.02051 -9.97092 -9.96386 -9.96062 -9.95915 -9.94120 -9.93968 -9.91260 -9.91227 -9.90850 -9.90573 -9.90190 -1.02465 -1.01155 -0.99364 -0.97382 -0.93898 -0.79877 -0.73852 -0.70235 -0.69854 -0.66561 -0.64485 -0.62550 -0.60472 -0.55958 -0.55180 -0.50836 -0.49768 -0.48131 -0.46252 -0.45732 -0.44260 -0.44140 -0.42600 -0.41179 -0.40700 -0.40548 -0.39761 -0.39690 -0.39168 -0.38123 -0.36749 -0.35417 -0.35018 -0.33336 -0.31596 -0.31463 -0.30435 -0.29053 -0.28331 -0.26998 -0.25136 -0.24665 -0.22703 -0.22271 -0.20187 -0.19170 -0.08178 -0.03652 -0.00992 0.02671 0.04638 0.05209 0.05914 0.07307 0.08267 0.09526 0.10367 0.10786 0.13303 0.14011 0.14166 0.15061 0.15936 0.16623 0.16846 0.16985 0.17938 0.18767 0.19231 0.19541 0.19772 0.21087 0.21895 0.22917 0.23520 0.23986 0.24976 0.25628 0.26302 0.26727 0.27780 0.28276 0.30002 0.30531 0.31023 0.31885 0.32473 0.33440 0.33768 0.34638 0.35640 0.36581 0.37217 0.37898 0.38738 0.39613 0.40192 0.41291 0.41564 0.43043 0.43439 0.44424 0.45206 0.46197 0.47181 0.48368 0.49532 0.53176 0.54558 0.55663 0.58140 0.59012 0.60558 0.62106 0.62812 0.63736 0.64738 0.66340 0.67230 0.70842 0.72987 0.74083 0.76234 0.76737 0.78444 0.80026 0.80819 0.83188 0.84057 0.84677 0.86224 0.87545 0.88692 0.90081 0.93409 0.95562 0.96581 0.97099 1.00862 1.01755 1.02824 1.04504 1.05325 1.07469 1.07872 1.08863 1.10060 1.12840 1.13608 1.14292 1.14984 1.17644 1.19318 1.24648 1.28363 1.30965 1.32169 1.37828 1.43302 1.57502 1.71822 1.75186 1.75824 1.82618 22.25799 22.42983 22.50566 22.51587 22.53889 22.54492 22.57834 22.60336 22.68040 22.72960 22.74636 22.82422 41.46806 41.54918 41.55270 41.56892 41.58198 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80691 -18.80043 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AuxInfo=1/0/N:16,14,15,10,12,11,13,7,9,17,6,8,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:31OOOOO1C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s8;s7;s9s10;s7;s12;s1;s2;s3;s4s5s13;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.894224 0.000000 4.882323 2.770389 0.000000 6.264971 8.583590 8.958607 0.000000 4.853405 7.579368 8.658169 2.329459 0.000000 1.392660 2.439222 3.702775 6.151459 5.235458 0.000000 2.388217 3.761662 4.252778 4.906141 4.411349 1.441044 0.000000 2.491020 1.408566 2.392595 7.388953 6.638091 1.423226 2.488655 0.000000 3.766532 2.475195 1.400668 7.585807 7.263530 2.459416 2.854704 1.428241 0.000000 3.685267 4.236657 3.745619 5.251742 5.343423 2.451739 1.418761 2.833545 2.436190 0.000000 4.230852 3.762863 2.487008 6.637066 6.708388 2.842111 2.468979 2.470189 1.416621 1.403263 0.000000 2.739218 4.939084 5.713284 3.659307 2.950660 2.502932 1.461671 3.813213 4.316093 2.529323 3.818649 0.000000 4.102889 6.228509 6.657757 2.373110 2.455252 3.803531 2.533751 5.016088 5.267715 3.053605 4.455917 1.372341 0.000000 1.474710 2.795717 5.292871 7.551864 5.928548 2.509410 3.734236 3.043865 4.452824 4.926696 5.228936 4.120526 5.469634 0.000000 4.002825 1.479407 2.937242 9.652729 8.653911 3.575854 4.830413 2.463462 3.124735 5.154903 4.477597 6.031427 7.301098 3.532967 0.000000 6.188474 4.231056 1.467761 9.498037 9.524065 4.911093 5.149059 3.737113 2.455219 4.278645 2.878228 6.587008 7.325617 6.718369 4.305980 0.000000 4.920771 7.386638 8.070619 1.415558 1.259028 4.958412 3.858624 6.278635 6.672801 4.518325 5.919034 2.466947 1.468186 6.172080 8.467761 8.785473 0.000000 4.558182 5.330493 4.635506 4.639689 5.192463 3.445617 2.172804 3.927778 3.422411 1.094271 2.155678 2.756947 2.749737 5.866469 6.226472 4.920348 4.177859 0.000000 5.323148 4.655985 2.766658 7.112444 7.479614 3.935060 3.451254 3.464261 2.187233 2.164620 1.093002 4.692443 5.112167 6.305265 5.217774 2.561175 6.575022 2.473001 0.000000 2.305996 4.970544 6.243206 4.013412 2.610146 2.660730 2.179585 4.081146 4.885074 3.478423 4.647712 1.096607 2.111496 3.548655 6.063266 7.274523 2.634109 3.834725 5.605912 0.000000 4.857846 6.613084 6.585762 2.470975 3.364524 4.280155 2.863575 5.295516 5.250454 2.843673 4.198000 2.177298 1.094055 6.254251 7.646255 7.041626 2.180810 2.171792 4.642970 3.114448 0.000000 2.044163 3.880013 6.380177 7.508064 5.632994 3.335331 4.349557 4.087566 5.482257 5.662434 6.142587 4.384187 5.648275 1.101203 4.573941 7.794259 6.096481 6.508583 7.229951 3.576117 6.556591 0.000000 2.136437 2.808870 5.100447 7.885744 6.371481 2.754500 3.946414 3.052282 4.352248 4.993103 5.171270 4.460175 5.778246 1.106327 3.109970 6.510605 6.545499 5.940667 6.199509 4.010290 6.491527 1.806130 0.000000 2.131626 2.394508 5.123141 8.367182 6.787165 2.943861 4.307025 3.088361 4.500496 5.380041 5.475989 4.868125 6.232140 1.100017 3.169437 6.577834 7.000068 6.386290 6.521602 4.370358 6.959542 1.814936 1.806028 0.000000 4.532699 2.060334 3.786229 10.483771 9.332608 4.357618 5.704891 3.340226 4.094576 6.131984 5.479503 6.830639 8.145126 3.798510 1.100740 5.103458 9.246772 7.217787 6.218863 6.742518 8.558306 4.736753 3.483242 3.176571 0.000000 3.910104 2.136688 3.546969 9.420621 8.359337 3.593599 4.787450 2.765042 3.497364 5.203769 4.685650 5.871432 7.126886 3.308175 1.108290 4.867274 8.224324 6.234005 5.459119 5.845047 7.521424 4.269525 2.572287 3.239835 1.809134 0.000000 4.794153 2.133454 2.271137 10.035021 9.261614 4.094271 5.165163 2.778837 2.904926 5.188923 4.252284 6.493541 7.674358 4.533205 1.101727 3.463642 8.941788 6.212619 4.793864 6.690562 7.872195 5.601178 4.090824 4.204267 1.808828 1.812225 0.000000 6.516556 4.812997 2.135173 9.351056 9.523594 5.189742 5.247520 4.146377 2.800624 4.238994 2.881016 6.636391 7.264262 7.080187 4.761591 1.106636 8.722776 4.741763 2.342023 7.392683 6.896079 8.132605 6.748897 7.089879 5.664503 5.101784 3.914329 0.000000 6.383243 4.680788 2.131017 9.227254 9.406197 5.084591 5.142225 4.062924 2.755860 4.162940 2.848214 6.521468 7.144765 7.090194 5.043673 1.106087 8.602058 4.677783 2.375975 7.278290 6.775490 8.133167 7.033739 6.936727 5.805834 5.672679 4.316893 1.811401 0.000000 6.924221 4.626657 2.048411 10.577929 10.529504 5.730497 6.128221 4.437509 3.327283 5.344123 3.949531 7.581604 8.379374 7.285931 4.463106 1.099664 9.832279 6.016369 3.655242 8.206807 8.127701 8.382232 7.045009 7.020308 5.093458 5.120438 3.482495 1.804795 1.804891 0.000000 6.873149 9.343735 9.873808 0.994999 2.378268 6.912142 5.745437 8.204893 8.489713 6.196354 7.590626 4.410903 3.227675 8.089426 10.418053 10.458773 1.967574 5.623310 8.095091 4.574215 3.454087 7.922359 8.453539 8.928121 11.211355 10.151688 10.859146 10.321613 10.197194 11.533237 0.000000 0.8149778 0.2266399 0.1793758 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= 191 191 192 192 192 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7453 LenP2D= 24284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.29D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -840.386479541679 -840.393685170885 -0.007205629206 -840.576891309458 -0.183206138573 -840.537894326591 0.038996982866 -840.663103887135 -0.125209560544 -840.671276009169 -0.008172122034 -840.671835203655 -0.000559194486 -840.672031176631 -0.000195972976 -840.672037636935 -0.000006460304 -840.672079000924 -0.000041363989 -840.672078723382 0.000000277542 -840.672079255550 -0.000000532169 -840.672079320660 -0.000000065110 -840.672079335834 -0.000000015174 -840.672079339098 -0.000000003264 -840.672079339155 -0.000000000058 -840.672079339174 -0.000000000019 -840.672079339194 -0.000000000020 -840.672079339 18 8.381630861976e+02 -4.367632161729e+03 1.488803500839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57683457e+00 -1.10014927e+00 1.06024509e+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 28 29 30 31 8 8 8 8 8 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 0.026725094 0.003186934 -0.014136165 0.003995684 0.022584129 -0.022473694 -0.027812554 0.021187960 -0.007263396 0.021259824 -0.031178966 -0.011605517 0.022700982 0.049783412 0.016786515 -0.011315602 -0.002682527 0.001578611 0.030343082 -0.007842064 -0.000116244 -0.008226002 -0.007271697 0.002957544 0.012092917 -0.025021015 0.005334563 -0.011245389 -0.011672165 -0.002437150 0.020601341 -0.011778059 0.005002883 -0.009851442 0.012684505 0.001867698 0.007993070 -0.000451153 0.002132070 -0.006810788 0.022734368 0.007308387 -0.021100464 0.006532573 0.009248009 -0.018167043 -0.012318461 0.000011498 -0.046211914 -0.025222238 -0.005685122 0.006265199 0.000276390 0.001217523 -0.006327183 -0.003074899 0.000276041 0.005571442 0.007384564 -0.001899058 0.000249360 -0.005428105 -0.003370247 0.006450120 0.003365404 0.000274485 -0.003574333 -0.003390750 0.005912308 -0.007892114 0.002150080 -0.000676857 0.000129389 0.007314241 -0.001773823 0.001398758 -0.003432970 0.006886470 -0.005208937 -0.005754407 0.001807993 0.005740124 -0.004680544 0.005352513 0.006336209 -0.005635478 -0.001732115 -0.005233955 0.003840288 -0.001497874 0.011125128 0.003810653 0.000712153 0.049783412 0.013400591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.701662205571 -840.701718854073 -0.000056648503 -840.701718308221 0.000000545852 -840.701719154645 -0.000000846424 -840.701719273064 -0.000000118420 -840.701719291498 -0.000000018434 -840.701719292400 -0.000000000902 -840.701719292421 -0.000000000021 -840.701719292423 -0.000000000002 -840.701719292 9 8.368136746875e+02 -4.313518163317e+03 1.462710065131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 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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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 1.13228 0.85944 0.93963 0.89964 1.21287 0.95636 1.27181 0.40339 0.14954 0.45790 1.13232 0.85943 0.93980 0.91617 1.09009 1.19000 1.14925 0.25618 0.37431 0.38972 1.13232 0.85937 0.94325 0.90466 1.04951 1.07624 1.30609 0.26680 0.25647 0.47901 1.13239 0.85936 0.95429 0.89513 0.99824 1.16902 1.27027 0.22201 0.41044 0.52955 1.13253 0.85918 0.97572 0.85195 1.27470 1.06338 1.03698 0.43712 0.24220 0.38788 1.17443 0.81379 0.76754 0.37634 0.93093 0.78579 0.81410 0.08172 -0.04786 0.21041 1.17429 0.81389 0.74988 0.44599 0.90229 0.90623 0.81889 -0.12966 -0.31391 0.23424 1.17431 0.81394 0.75473 0.35174 0.85268 0.83723 0.87824 -0.01572 0.05315 0.23382 1.17444 0.81390 0.77354 0.32761 0.76868 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28 29 30 31 O O O O O 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 -0.282867 -0.297260 -0.273715 -0.440692 -0.261639 0.092824 0.397861 0.065881 0.257676 -0.403112 -0.374159 -0.252654 -0.317446 -0.491816 -0.521517 -0.533543 0.145298 0.233628 0.243491 0.300802 0.240518 0.233722 0.206021 0.255705 0.232940 0.204150 0.264339 0.224227 0.232321 0.246659 0.372356 0.00000 -2.26731995e+00 -8.86479438e-01 7.88796654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7630 -2.2532 2.0049 6.5045 -92.4456 -84.3040 -102.3054 -1.0285 -4.7918 4.0562 0.5727 8.7143 -9.2870 -1.0285 -4.7918 4.0562 -24.5346 7.5689 -19.8628 -62.8928 -57.3216 8.1207 2.3177 5.4663 1.5708 -8.4178 -4504.4664 -1465.1615 -156.4192 -104.8638 -0.7609 66.8613 -17.6435 44.2846 -26.0969 -1141.6548 -939.2286 -309.7656 14.5529 7.6603 1.8307 0 -840.7017193 8.181E-9 2.552E-5 0.4257962,6.4788853,-6.9046816,-0.7646572,-3.5625898,3.0157047 C01 [X(C12H14O5)] -2.26732 -0.8864794 0.7887967 @ -0.000041076 0.000050841 0.000039126 -0.000020011 0.000004091 0.000074281 -0.000035040 -0.000043809 0.000020802 -0.000002364 0.000000097 -0.000000990 0.000003941 0.000021928 0.000001647 0.000054520 0.000010420 -0.000006269 -0.000036203 -0.000026064 -0.000000232 -0.000060637 0.000009061 -0.000025239 0.000028997 -0.000022917 -0.000012685 -0.000026088 -0.000010044 -0.000004301 0.000050965 0.000004919 0.000007871 0.000028959 0.000036726 -0.000012192 -0.000032446 -0.000011158 0.000000429 0.000047236 -0.000050182 -0.000055316 0.000037506 -0.000005032 -0.000080194 -0.000011777 0.000077131 -0.000020236 0.000003338 -0.000006533 0.000008612 0.000014352 0.000006294 0.000001125 -0.000013304 0.000000819 -0.000008088 -0.000002674 -0.000004469 0.000008315 0.000008268 0.000000980 -0.000003614 -0.000007715 0.000005662 0.000008656 -0.000010604 -0.000000121 0.000020651 -0.000013427 0.000006005 0.000017313 -0.000000354 0.000000273 0.000003439 -0.000005725 -0.000008102 0.000016486 -0.000002679 -0.000004291 0.000015859 0.000009883 -0.000024381 -0.000001376 0.000017674 -0.000023039 -0.000005724 0.000008094 -0.000005094 -0.000007625 0.000008392 0.000009987 -0.000000531 224.1253999999999 AuxInfo=1/0/N:16,14,15,10,12,11,13,7,9,17,6,8,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:31OOOOO1C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s8;s7;s9s10;s7;s12;s1;s2;s3;s4s5s13;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000118400 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1253999999999 0 1 AuxInfo=1/0/N:16,14,15,10,12,11,13,7,9,17,6,8,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:31OOOOO1C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s8;s7;s9s10;s7;s12;s1;s2;s3;s4s5s13;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12637.inp" -scrdir="/scratch/" chk=000118400-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 000118400 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 16 16 16 16 16 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 15.9949146 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 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 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 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| 0.000101 0.000027 0.014857 0.004325 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.477266e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1173.2927615605 198 464 198 63 63 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 31 31 31 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 0 0 224.1253999999999 AuxInfo=1/0/N:16,14,15,10,12,11,13,7,9,17,6,8,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:31OOOOO1C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s8;s7;s9s10;s7;s12;s1;s2;s3;s4s5s13;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.894223 0.000000 4.882322 2.770390 0.000000 6.264971 8.583590 8.958606 0.000000 4.853405 7.579367 8.658168 2.329459 0.000000 1.392659 2.439222 3.702775 6.151458 5.235457 0.000000 2.388217 3.761662 4.252778 4.906141 4.411349 1.441044 0.000000 2.491020 1.408566 2.392595 7.388953 6.638091 1.423226 2.488655 0.000000 3.766531 2.475194 1.400668 7.585806 7.263529 2.459416 2.854703 1.428240 0.000000 3.685266 4.236656 3.745618 5.251742 5.343423 2.451739 1.418761 2.833545 2.436189 0.000000 4.230852 3.762863 2.487007 6.637066 6.708388 2.842111 2.468979 2.470189 1.416621 1.403262 0.000000 2.739218 4.939084 5.713283 3.659307 2.950660 2.502931 1.461671 3.813213 4.316092 2.529323 3.818649 0.000000 4.102889 6.228508 6.657756 2.373110 2.455251 3.803531 2.533751 5.016088 5.267714 3.053605 4.455917 1.372341 0.000000 1.474710 2.795717 5.292872 7.551863 5.928548 2.509409 3.734236 3.043865 4.452823 4.926696 5.228936 4.120525 5.469633 0.000000 4.002824 1.479407 2.937242 9.652728 8.653910 3.575854 4.830413 2.463461 3.124735 5.154902 4.477597 6.031427 7.301097 3.532967 0.000000 6.188474 4.231057 1.467761 9.498037 9.524065 4.911093 5.149059 3.737113 2.455220 4.278645 2.878228 6.587008 7.325617 6.718369 4.305980 0.000000 4.920771 7.386637 8.070619 1.415558 1.259028 4.958411 3.858624 6.278635 6.672800 4.518325 5.919034 2.466947 1.468186 6.172079 8.467760 8.785473 0.000000 4.558181 5.330493 4.635506 4.639688 5.192462 3.445617 2.172804 3.927778 3.422411 1.094271 2.155678 2.756947 2.749737 5.866468 6.226471 4.920348 4.177858 0.000000 5.323148 4.655985 2.766658 7.112443 7.479613 3.935060 3.451254 3.464261 2.187233 2.164620 1.093002 4.692443 5.112166 6.305265 5.217774 2.561176 6.575022 2.473001 0.000000 2.305996 4.970544 6.243206 4.013412 2.610146 2.660730 2.179585 4.081146 4.885073 3.478424 4.647712 1.096607 2.111496 3.548654 6.063266 7.274524 2.634109 3.834725 5.605912 0.000000 4.857846 6.613083 6.585761 2.470975 3.364524 4.280154 2.863575 5.295516 5.250453 2.843673 4.198000 2.177298 1.094056 6.254251 7.646255 7.041625 2.180810 2.171792 4.642970 3.114448 0.000000 2.044163 3.880012 6.380177 7.508063 5.632994 3.335331 4.349556 4.087566 5.482256 5.662434 6.142586 4.384187 5.648274 1.101203 4.573940 7.794259 6.096481 6.508583 7.229951 3.576117 6.556591 0.000000 2.136437 2.808870 5.100447 7.885743 6.371480 2.754500 3.946413 3.052281 4.352247 4.993102 5.171270 4.460174 5.778246 1.106327 3.109970 6.510605 6.545498 5.940666 6.199509 4.010289 6.491527 1.806129 0.000000 2.131626 2.394508 5.123141 8.367182 6.787165 2.943861 4.307025 3.088361 4.500495 5.380041 5.475989 4.868126 6.232140 1.100018 3.169436 6.577834 7.000069 6.386290 6.521602 4.370359 6.959542 1.814936 1.806029 0.000000 4.532699 2.060335 3.786230 10.483771 9.332608 4.357619 5.704891 3.340226 4.094577 6.131984 5.479503 6.830640 8.145126 3.798510 1.100741 5.103459 9.246772 7.217788 6.218864 6.742518 8.558306 4.736752 3.483242 3.176571 0.000000 3.910103 2.136688 3.546969 9.420621 8.359337 3.593599 4.787450 2.765042 3.497364 5.203769 4.685650 5.871432 7.126886 3.308175 1.108289 4.867274 8.224324 6.234006 5.459119 5.845047 7.521424 4.269524 2.572287 3.239835 1.809133 0.000000 4.794153 2.133455 2.271137 10.035021 9.261614 4.094271 5.165163 2.778837 2.904926 5.188923 4.252284 6.493540 7.674357 4.533205 1.101727 3.463642 8.941788 6.212619 4.793865 6.690562 7.872195 5.601177 4.090824 4.204267 1.808828 1.812225 0.000000 6.516556 4.812997 2.135172 9.351056 9.523594 5.189742 5.247520 4.146377 2.800624 4.238994 2.881016 6.636390 7.264262 7.080187 4.761590 1.106636 8.722776 4.741763 2.342023 7.392683 6.896079 8.132604 6.748897 7.089879 5.664503 5.101784 3.914329 0.000000 6.383242 4.680788 2.131017 9.227254 9.406197 5.084591 5.142225 4.062924 2.755860 4.162940 2.848214 6.521467 7.144765 7.090194 5.043673 1.106087 8.602057 4.677783 2.375975 7.278290 6.775490 8.133167 7.033739 6.936727 5.805835 5.672680 4.316894 1.811401 0.000000 6.924220 4.626657 2.048411 10.577929 10.529504 5.730497 6.128221 4.437509 3.327284 5.344123 3.949532 7.581604 8.379374 7.285930 4.463105 1.099664 9.832279 6.016370 3.655243 8.206807 8.127701 8.382231 7.045009 7.020308 5.093458 5.120438 3.482494 1.804795 1.804892 0.000000 6.873149 9.343735 9.873808 0.994999 2.378268 6.912141 5.745437 8.204893 8.489713 6.196354 7.590626 4.410903 3.227675 8.089426 10.418053 10.458773 1.967574 5.623310 8.095090 4.574215 3.454088 7.922359 8.453538 8.928121 11.211355 10.151688 10.859146 10.321613 10.197194 11.533238 0.000000 C12H14O5 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 0 0 224.1253999999999 AuxInfo=1/0/N:16,14,15,10,12,11,13,7,9,17,6,8,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:31OOOOO1C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s3s8;s7;s9s10;s7;s12;s1;s2;s3;s4s5s13;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8149779 0.2266399 0.1793758 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= 8515 NPrTT= 43764 LenC2= 7453 LenP2D= 24284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.29D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -840.428464179456 -840.390747419424 0.037716760032 -840.586538322474 -0.195790903051 -840.549026284649 0.037512037825 -840.684210307634 -0.135184022985 -840.700100615452 -0.015890307818 -840.701290810126 -0.001190194674 -840.701631444144 -0.000340634017 -840.701651759663 -0.000020315520 -840.701653581987 -0.000001822324 -840.701706652382 -0.000053070394 -840.701706650523 0.000000001859 -840.701706901991 -0.000000251468 -840.701706986446 -0.000000084455 -840.701706999333 -0.000000012887 -840.701706999847 -0.000000000514 -840.701706999924 -0.000000000076 -840.701706999926 -0.000000000003 -840.701706999940 -0.000000000014 -840.701707000 19 8.368137825657e+02 -4.313518544852e+03 1.462710293726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023981. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 1.01D+03 2.82D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 2.58D+02 3.69D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 1.27D+00 1.00D-01. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 8.07D-04 4.54D-03. 66 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 9.56D-08 2.37D-05. 9 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 5.93D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 1.21D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.517 3.318 170.561 0.286 -2.209 74.710 558.690 8.955 335.403 5.334 -14.842 117.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1773.900S 2017-08-25T19:15:48.000+02:00 -18.81227 -18.79482 -18.79065 -18.78865 -18.74320 -10.01726 -9.98183 -9.97789 -9.96935 -9.96626 -9.94660 -9.94567 -9.92188 -9.91821 -9.91675 -9.91637 -9.90634 -0.99188 -0.99079 -0.97455 -0.95382 -0.91137 -0.78943 -0.73235 -0.69813 -0.69279 -0.66087 -0.64124 -0.62121 -0.59683 -0.55298 -0.54535 -0.49678 -0.49085 -0.47512 -0.45379 -0.44970 -0.43635 -0.43142 -0.41718 -0.40761 -0.40047 -0.39910 -0.39575 -0.38807 -0.38283 -0.37512 -0.36550 -0.35488 -0.34978 -0.32940 -0.31819 -0.31363 -0.31106 -0.29335 -0.28436 -0.27322 -0.25783 -0.24666 -0.23507 -0.21528 -0.19781 -0.19061 -0.09305 -0.03878 -0.01546 0.00823 0.03803 0.04132 0.05324 0.05721 0.07732 0.08724 0.09219 0.10729 0.11956 0.13151 0.13620 0.14419 0.15150 0.15400 0.15795 0.16368 0.17115 0.17464 0.17960 0.18422 0.18655 0.19962 0.20644 0.21436 0.22890 0.24201 0.24532 0.25066 0.25516 0.26782 0.27263 0.27871 0.28753 0.29012 0.29727 0.30147 0.30783 0.31861 0.32468 0.33370 0.33973 0.34765 0.35552 0.36116 0.37093 0.38407 0.39229 0.39431 0.40266 0.41110 0.41512 0.42392 0.44005 0.45308 0.45968 0.46719 0.47083 0.51291 0.51362 0.53925 0.55822 0.56304 0.58824 0.60687 0.61594 0.63054 0.64697 0.66135 0.69023 0.70674 0.73162 0.75415 0.75678 0.76927 0.78823 0.79827 0.80806 0.81324 0.82714 0.83925 0.84425 0.86845 0.89006 0.90620 0.92704 0.94525 0.95143 0.98129 0.99410 1.01529 1.02478 1.04072 1.04869 1.06556 1.07523 1.09345 1.10905 1.12492 1.12960 1.15210 1.16916 1.17120 1.21706 1.23988 1.24631 1.29020 1.34416 1.40222 1.45250 1.57682 1.72225 1.73262 1.75726 1.79889 22.24471 22.42951 22.49622 22.50426 22.52643 22.54515 22.56670 22.60267 22.67103 22.72291 22.74182 22.78852 41.47204 41.53193 41.54942 41.55640 41.56516 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 30 31 O O O O O 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 -0.282883 -0.297271 -0.273717 -0.440692 -0.261638 0.092854 0.397915 0.065966 0.257620 -0.403199 -0.374154 -0.252636 -0.317451 -0.491785 -0.521531 -0.533549 0.145298 0.233639 0.243478 0.300795 0.240513 0.233719 0.206017 0.255697 0.232939 0.204147 0.264342 0.224228 0.232323 0.246663 0.372356 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 16 17 O O O O O C C C C C C C C C C C C -0.282883 -0.297271 -0.273717 -0.068336 -0.261638 0.092854 0.397915 0.065966 0.257620 -0.169561 -0.130676 0.048159 -0.076938 0.203648 0.179897 0.169664 0.145298 0.00000 -2.27727983e+00 -8.63703197e-01 7.85205915e-01 2.91517370e+02 3.31826611e+00 1.70561253e+02 2.86150697e-01 -2.20906716e+00 7.47103438e+01 -4.5477 -3.1887 0.0007 0.0008 0.0010 4.3906 34.8622 43.0984 51.9171 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.8457 43.0874 51.9095 70.3151 85.8401 106.4182 114.1837 145.1430 153.1192 176.1062 187.1274 208.4166 212.0136 230.0925 240.7240 254.4930 296.0526 310.3381 350.8965 371.4019 405.8305 452.2336 474.8607 502.9561 556.4144 579.4897 582.4304 616.3838 641.1792 662.8167 695.7679 745.8858 774.1402 792.6272 852.5229 879.4235 896.6942 928.5437 941.0101 973.2665 1005.6295 1030.9231 1052.9822 1072.4265 1107.1438 1108.8019 1110.6133 1146.9540 1149.9750 1155.1753 1188.5450 1205.5473 1227.4203 1255.8734 1280.7290 1292.7756 1337.4567 1377.5919 1399.5076 1425.4923 1437.9933 1446.2381 1452.8812 1459.6200 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