Gaussian 09 GINC-KIMIK2021 CBGUSER 000102897 EM64L-G09RevD.01 30-Jul-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 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,8,6,7,5,3,4,2,1/CRV:1.3,2.3/rA:22OCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;s2;s1s2;s4;s3s5;s3;s5s7;s7;s9;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21452.inp" -scrdir="/scratch/" chk=000102897.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 000102897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 2 4 3 4 11 6 7 12 5 13 6 8 14 15 16 8 9 17 18 19 10 20 21 22 1.4306 1.4304 1.5237 1.4932 1.077 1.5429 1.5559 1.0923 1.521 1.0768 1.5389 1.5483 1.0912 1.0952 1.0942 1.5597 1.4958 1.0984 1.0957 1.0963 1.3374 1.087 1.0846 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 2 2 2 6 6 7 1 1 2 2 5 4 4 4 6 6 8 3 3 3 5 5 15 3 3 3 8 8 9 5 5 5 7 7 18 7 7 10 9 9 21 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 3 11 4 11 11 6 7 12 7 12 12 5 13 5 13 13 6 8 14 8 14 14 5 15 16 15 16 16 8 9 17 9 17 17 7 18 19 18 19 19 10 20 20 21 22 22 118.1773 121.0595 103.9994 118.0346 120.8225 103.0572 106.5424 113.7045 101.3428 115.0776 115.6124 117.8106 121.2343 104.2641 120.8 118.0827 103.3188 107.4382 114.0302 100.46 115.4434 114.6782 93.0604 113.1306 114.3596 113.2136 113.5844 108.9151 102.2031 112.9037 110.0522 112.629 109.0989 109.7062 102.9629 111.8631 110.5361 111.1574 111.982 108.3258 124.0298 118.1746 117.7952 120.4272 121.6028 117.97 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1 1 1 4 4 4 11 11 11 3 3 11 11 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 1 1 1 2 2 2 13 13 13 4 4 4 8 8 8 14 14 14 4 4 4 6 6 6 14 14 14 3 3 3 9 9 9 17 17 17 3 3 8 8 17 17 7 7 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 7 12 6 7 12 6 7 12 5 13 5 13 5 15 16 5 15 16 5 15 16 8 9 17 8 9 17 8 9 17 6 8 14 6 8 14 6 8 14 3 15 16 3 15 16 3 15 16 7 18 19 7 18 19 7 18 19 5 18 19 5 18 19 5 18 19 10 20 10 20 10 20 21 22 21 22 26.9633 133.1938 -98.2774 -34.5616 71.6688 -159.8024 -171.5336 -65.3031 63.2257 0.5776 -135.2318 136.0422 0.2327 52.4431 -64.4332 170.0909 -57.7159 -174.5922 59.9319 176.7878 59.9115 -65.5644 -72.3532 166.4003 43.4514 35.1016 -86.1448 150.9063 160.2404 38.9939 -83.9549 -27.9481 -133.6075 98.1337 33.717 -71.9423 159.7989 170.9803 65.3209 -62.9379 -52.1276 64.6785 -170.4243 58.7806 175.5867 -59.5162 -177.3009 -60.4948 64.4024 69.1 -50.335 -171.1379 -38.5702 -158.0052 81.1918 -163.0156 77.5494 -43.2536 2.0456 121.9686 -116.7124 123.4814 -116.5956 4.7234 -114.4495 5.4735 126.7925 -123.1105 57.1082 121.7561 -58.0251 0.0307 -179.7506 -179.896 0.1228 -0.1139 179.9049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3486 LenP2D= 12884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.67D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.00804 0.01435 0.01622 0.01696 0.01893 0.02134 0.02460 0.02920 0.02925 0.03308 0.03842 0.04013 0.04323 0.04483 0.04932 0.05076 0.05511 0.05564 0.05780 0.06507 0.06847 0.07163 0.07835 0.09095 0.10347 0.10740 0.11848 0.12239 0.13045 0.15621 0.15949 0.16000 0.16003 0.18168 0.21549 0.21876 0.22124 0.23391 0.23837 0.24518 0.25274 0.27865 0.29504 0.30296 0.32035 0.32919 0.33879 0.34075 0.34201 0.34315 0.34423 0.34587 0.34881 0.35186 0.35458 0.35554 0.36371 0.36967 0.59144 RFO step: Lambda=-2.54412051D-06. 1 2 3 0.00133598 0.00000118 0.00000000 0.00000159 0.00000134 0.00000134 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.87071 2.87285 2.91275 2.83509 2.06866 2.94004 2.99204 2.07859 2.91190 2.06854 2.94257 2.96104 2.07973 2.07775 2.08449 3.00503 2.85723 2.09246 2.08843 2.08826 2.56396 2.08282 2.07069 2.07442 2.02171 2.00561 1.83314 2.12177 2.16819 1.77923 1.80649 2.02454 1.78254 2.04256 1.99365 2.01833 2.00403 1.83144 2.16947 2.12551 1.78106 1.82392 2.02147 1.76039 2.03574 2.00573 1.65998 1.96811 1.97263 1.97343 1.96171 1.91756 1.77968 1.97147 1.91946 1.97073 1.92634 1.89433 1.81431 1.96988 1.92722 1.94648 1.93160 1.87515 2.18687 2.02049 2.07583 2.12455 2.12159 2.03705 0.53803 2.38400 -1.70145 -0.58031 1.26567 -2.81979 3.11880 -1.31841 0.87932 0.00313 -2.56832 2.56808 -0.00337 0.89753 -1.15596 2.93919 -0.96708 -3.02057 1.07458 3.12549 1.07200 -1.11603 -1.26092 2.90223 0.78300 0.58254 -1.53749 2.62647 2.80496 0.68492 -1.43430 -0.54119 -2.36907 1.68894 0.57478 -1.25310 2.80491 -3.11898 1.33633 -0.88884 -0.89654 1.15264 -2.94708 0.98074 3.02991 -1.06981 -3.11751 -1.06834 1.11513 1.20547 -0.90642 -3.00551 -0.63785 -2.74974 1.43435 -2.84290 1.32839 -0.77070 0.03486 2.16236 -2.03433 2.15541 -2.00028 0.08622 -2.00409 0.12341 2.20990 -2.16450 0.97929 2.11052 -1.02887 -0.03113 3.11267 3.14126 -0.00179 -0.00260 3.13753 -0.00007 -0.00003 -0.00055 0.00016 0.00000 0.00004 0.00009 0.00003 -0.00056 -0.00001 -0.00004 0.00014 0.00005 0.00009 -0.00009 -0.00004 -0.00010 -0.00001 -0.00003 -0.00003 -0.00007 -0.00005 -0.00002 -0.00004 -0.00018 0.00015 0.00002 0.00005 -0.00008 -0.00015 0.00007 -0.00001 0.00002 0.00004 0.00002 -0.00017 0.00014 0.00008 -0.00014 0.00006 -0.00016 0.00003 0.00003 0.00003 0.00004 0.00001 0.00007 0.00005 -0.00006 0.00004 -0.00007 -0.00001 0.00002 -0.00005 0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00005 -0.00003 0.00004 0.00001 -0.00005 0.00011 -0.00005 -0.00005 0.00001 0.00004 -0.00009 -0.00010 -0.00002 -0.00006 -0.00006 0.00001 0.00000 -0.00001 0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00014 0.00004 0.00007 0.00010 0.00001 0.00004 0.00003 -0.00006 -0.00004 0.00005 0.00003 0.00005 -0.00008 -0.00011 -0.00009 0.00000 -0.00003 0.00000 0.00008 0.00009 0.00003 0.00004 0.00005 -0.00001 -0.00001 0.00000 -0.00006 -0.00011 -0.00001 -0.00005 -0.00011 0.00000 -0.00005 -0.00005 0.00005 0.00001 -0.00009 -0.00008 -0.00006 0.00006 0.00007 0.00009 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00008 -0.00017 -0.00014 -0.00041 0.00003 0.00001 0.00005 -0.00003 0.00000 0.00003 -0.00009 -0.00001 -0.00003 0.00006 0.00001 0.00023 0.00012 0.00000 -0.00003 0.00007 -0.00004 0.00006 0.00002 0.00003 -0.00040 -0.00002 0.00009 -0.00006 0.00046 -0.00097 -0.00005 0.00020 0.00055 0.00020 0.00002 -0.00064 -0.00009 0.00036 0.00051 -0.00009 -0.00102 -0.00010 0.00040 0.00041 0.00015 0.00004 0.00044 -0.00016 -0.00011 -0.00025 -0.00009 0.00017 0.00008 0.00007 -0.00003 -0.00010 0.00012 -0.00012 0.00011 -0.00008 0.00030 -0.00009 -0.00015 -0.00008 0.00009 -0.00015 0.00006 0.00011 -0.00005 -0.00007 -0.00062 -0.00036 -0.00025 -0.00067 -0.00041 -0.00029 -0.00157 -0.00130 -0.00119 0.00041 -0.00080 0.00112 -0.00009 0.00106 0.00116 0.00116 0.00124 0.00134 0.00134 0.00067 0.00077 0.00076 -0.00016 -0.00013 0.00000 -0.00105 -0.00102 -0.00088 -0.00039 -0.00036 -0.00023 -0.00019 -0.00028 -0.00053 0.00001 -0.00008 -0.00033 0.00141 0.00133 0.00107 -0.00071 -0.00074 -0.00079 -0.00097 -0.00100 -0.00105 -0.00052 -0.00055 -0.00059 -0.00068 -0.00059 -0.00064 0.00030 0.00039 0.00034 -0.00021 -0.00012 -0.00017 0.00044 0.00035 0.00009 0.00052 0.00044 0.00018 0.00038 0.00030 0.00004 0.00032 0.00060 0.00024 0.00051 0.00024 0.00052 0.00045 -0.00014 0.00016 -0.00042 -0.00010 0.00013 -0.00126 0.00142 -0.00013 0.00012 0.00004 0.00009 -0.00137 -0.00015 -0.00006 0.00025 0.00011 0.00010 -0.00023 -0.00105 -0.00046 -0.00006 -0.00005 -0.00019 -0.00012 -0.00026 -0.00011 -0.00019 0.00021 0.00075 -0.00029 0.00035 -0.00129 -0.00036 0.00047 -0.00053 0.00029 -0.00027 0.00048 0.00019 0.00077 -0.00009 -0.00160 0.00046 -0.00035 0.00071 -0.00047 0.00016 -0.00010 0.00014 -0.00019 0.00050 0.00012 0.00042 -0.00011 -0.00063 0.00020 -0.00040 0.00028 0.00039 -0.00049 0.00001 0.00001 0.00012 -0.00080 -0.00007 0.00060 0.00014 -0.00037 0.00075 -0.00039 -0.00046 0.00012 0.00034 -0.00099 -0.00066 -0.00002 -0.00066 -0.00033 0.00032 0.00174 0.00207 0.00272 0.00013 0.00188 -0.00166 0.00008 0.00108 0.00054 0.00089 0.00060 0.00006 0.00041 -0.00008 -0.00061 -0.00027 -0.00041 -0.00081 -0.00075 -0.00057 -0.00097 -0.00091 -0.00040 -0.00080 -0.00073 0.00090 0.00064 0.00020 0.00048 0.00022 -0.00022 -0.00205 -0.00231 -0.00274 -0.00097 -0.00037 -0.00097 -0.00027 0.00033 -0.00027 -0.00003 0.00058 -0.00002 -0.00048 -0.00046 -0.00015 -0.00035 -0.00033 -0.00002 -0.00043 -0.00041 -0.00010 0.00053 0.00064 0.00116 0.00037 0.00048 0.00101 0.00030 0.00041 0.00094 -0.00180 -0.00185 -0.00205 -0.00210 -0.00170 -0.00175 -0.00024 0.00006 -0.00020 0.00011 -0.00018 -0.00004 -0.00140 0.00100 -0.00010 0.00012 0.00010 0.00005 -0.00136 -0.00012 -0.00014 0.00024 0.00008 0.00016 -0.00023 -0.00082 -0.00034 -0.00006 -0.00008 -0.00012 -0.00016 -0.00020 -0.00009 -0.00015 -0.00019 0.00073 -0.00020 0.00028 -0.00084 -0.00133 0.00042 -0.00033 0.00083 -0.00007 0.00050 -0.00045 0.00068 0.00027 -0.00110 0.00037 -0.00136 0.00061 -0.00007 0.00057 0.00005 0.00019 0.00025 0.00034 0.00001 0.00017 -0.00020 -0.00046 0.00028 -0.00033 0.00025 0.00030 -0.00037 -0.00012 0.00011 0.00004 -0.00050 -0.00016 0.00046 0.00006 -0.00028 0.00061 -0.00033 -0.00035 0.00007 0.00027 -0.00162 -0.00102 -0.00027 -0.00133 -0.00073 0.00002 0.00017 0.00077 0.00153 0.00054 0.00108 -0.00054 0.00000 0.00214 0.00171 0.00205 0.00184 0.00141 0.00175 0.00059 0.00016 0.00050 -0.00057 -0.00094 -0.00075 -0.00162 -0.00198 -0.00179 -0.00079 -0.00116 -0.00096 0.00071 0.00036 -0.00033 0.00049 0.00014 -0.00055 -0.00063 -0.00098 -0.00167 -0.00168 -0.00111 -0.00176 -0.00124 -0.00067 -0.00131 -0.00054 0.00002 -0.00062 -0.00115 -0.00105 -0.00079 -0.00005 0.00006 0.00031 -0.00063 -0.00053 -0.00027 0.00096 0.00099 0.00126 0.00090 0.00092 0.00119 0.00068 0.00071 0.00098 -0.00148 -0.00125 -0.00182 -0.00159 -0.00146 -0.00123 0.00020 -0.00008 -0.00003 -0.00032 2.87053 2.87282 2.91134 2.83609 2.06856 2.94016 2.99214 2.07865 2.91053 2.06842 2.94242 2.96128 2.07981 2.07791 2.08427 3.00421 2.85689 2.09240 2.08835 2.08814 2.56380 2.08262 2.07059 2.07426 2.02152 2.00634 1.83294 2.12205 2.16734 1.77790 1.80691 2.02421 1.78338 2.04249 1.99415 2.01788 2.00471 1.83171 2.16838 2.12587 1.77970 1.82454 2.02140 1.76096 2.03579 2.00592 1.66022 1.96845 1.97264 1.97360 1.96151 1.91710 1.77996 1.97115 1.91971 1.97103 1.92597 1.89421 1.81442 1.96991 1.92672 1.94632 1.93206 1.87521 2.18659 2.02110 2.07550 2.12420 2.12166 2.03732 0.53640 2.38298 -1.70172 -0.58164 1.26493 -2.81976 3.11897 -1.31764 0.88085 0.00367 -2.56724 2.56754 -0.00337 0.89966 -1.15426 2.94124 -0.96524 -3.01916 1.07633 3.12608 1.07216 -1.11554 -1.26149 2.90129 0.78226 0.58093 -1.53947 2.62468 2.80417 0.68377 -1.43527 -0.54049 -2.36871 1.68861 0.57527 -1.25296 2.80437 -3.11961 1.33535 -0.89051 -0.89822 1.15152 -2.94884 0.97950 3.02924 -1.07112 -3.11806 -1.06832 1.11451 1.20432 -0.90746 -3.00630 -0.63790 -2.74968 1.43466 -2.84354 1.32786 -0.77097 0.03582 2.16335 -2.03307 2.15630 -1.99936 0.08741 -2.00341 0.12412 2.21088 -2.16598 0.97804 2.10870 -1.03046 -0.03259 3.11144 3.14147 -0.00188 -0.00263 3.13721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000561 0.000090 0.006292 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.208261e-06 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 2 4 3 4 11 6 7 12 5 13 6 8 14 15 16 8 9 17 18 19 10 20 21 22 1.5191 1.5202 1.5414 1.5003 1.0947 1.5558 1.5833 1.0999 1.5409 1.0946 1.5571 1.5669 1.1005 1.0995 1.1031 1.5902 1.512 1.1073 1.1051 1.1051 1.3568 1.1022 1.0958 1.0977 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 3 3 4 2 2 2 6 6 7 1 1 2 2 5 4 4 4 6 6 8 3 3 3 5 5 15 3 3 3 8 8 9 5 5 5 7 7 18 7 7 10 9 9 21 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 3 11 4 11 11 6 7 12 7 12 12 5 13 5 13 13 6 8 14 8 14 14 5 15 16 15 16 16 8 9 17 9 17 17 7 18 19 18 19 19 10 20 20 21 22 22 115.8356 114.9131 105.0312 121.5685 124.228 101.9425 103.5042 115.9975 102.1322 117.0299 114.2279 115.6417 114.8223 104.934 124.3017 121.7826 102.0475 104.5032 115.8217 100.8631 116.6391 114.92 95.1098 112.7644 113.0233 113.0692 112.3975 109.8679 101.9681 112.9572 109.9769 112.9146 110.3712 108.537 103.952 112.8657 110.4215 111.5252 110.6727 107.4384 125.2982 115.7655 118.9362 121.7276 121.5581 116.7143 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1 1 1 4 4 4 11 11 11 3 3 11 11 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 1 1 1 2 2 2 13 13 13 4 4 4 8 8 8 14 14 14 4 4 4 6 6 6 14 14 14 3 3 3 9 9 9 17 17 17 3 3 8 8 17 17 7 7 20 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 6 7 12 6 7 12 6 7 12 5 13 5 13 5 15 16 5 15 16 5 15 16 8 9 17 8 9 17 8 9 17 6 8 14 6 8 14 6 8 14 3 15 16 3 15 16 3 15 16 7 18 19 7 18 19 7 18 19 5 18 19 5 18 19 5 18 19 10 20 10 20 10 20 21 22 21 30.8267 136.5933 -97.4859 -33.2493 72.5174 -161.5618 178.6939 -75.5394 50.3814 0.1792 -147.1541 147.1402 -0.1931 51.4244 -66.2317 168.4031 -55.4098 -173.0659 61.5689 179.0773 61.4212 -63.944 -72.2454 166.2857 44.8629 33.3773 -88.0916 150.4856 160.7121 39.2432 -82.1796 -31.0081 -135.7377 96.7691 32.9324 -71.7972 160.7096 -178.7042 76.5661 -50.927 -51.3677 66.0412 -168.8553 56.1922 173.6011 -61.2954 -178.6204 -61.2114 63.892 69.0686 -51.9339 -172.2031 -36.5461 -157.5486 82.1822 -162.8863 76.1112 -44.1581 1.9973 123.8942 -116.5585 123.4957 -114.6075 4.9398 -114.8262 7.0707 126.618 -124.017 56.1093 120.9237 -58.9501 -1.7837 178.3426 179.9811 -0.1028 -0.1488 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,9,8,6,7,5,3,4,2,1/CRV:1.3,2.3/rA:22OCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;s2;s1s2;s4;s3s5;s3;s5s7;s7;s9;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.430620 0.000000 2.535144 1.523694 0.000000 1.430406 1.493220 2.377425 0.000000 2.527733 2.379539 2.236625 1.520963 0.000000 2.638559 2.400938 1.542918 2.400025 1.538946 0.000000 3.656645 2.468281 1.555886 2.895458 2.431785 2.397014 0.000000 3.659993 2.913269 2.424766 2.474292 1.548334 2.372948 1.559736 0.000000 4.969528 3.815540 2.543520 4.315892 3.555888 3.141243 1.495754 2.542704 0.000000 6.043079 4.755524 3.624740 5.394825 4.792925 4.445454 2.502942 3.615335 1.337361 0.000000 2.190069 1.076984 2.241448 2.244458 3.293398 3.412668 2.838759 3.500515 4.158358 4.844634 0.000000 3.148774 2.202953 1.092314 3.349736 3.276638 2.236605 2.254611 3.417558 2.751755 3.632849 2.672718 0.000000 2.191577 2.244084 3.287331 1.076822 2.239386 3.410480 3.467482 2.849935 4.933436 5.892303 2.596428 4.267070 0.000000 3.143546 3.352456 3.278190 2.203601 1.091232 2.236538 3.423000 2.235845 4.394801 5.647725 4.272353 4.269611 2.673260 0.000000 2.419156 2.701376 2.215315 2.704891 2.212793 1.095188 3.405162 3.384915 4.144788 5.420979 3.751808 2.632243 3.756227 2.637803 0.000000 3.730145 3.402923 2.229447 3.396833 2.216524 1.094165 2.662338 2.621550 2.875960 4.191059 4.346815 2.682210 4.337020 2.665213 1.781444 0.000000 3.919060 2.570878 2.190700 3.144507 3.128449 3.328743 1.098388 2.181822 2.133473 2.615602 2.505045 2.757402 3.457782 4.132109 4.247821 3.736513 0.000000 4.017160 3.271704 3.196752 2.659777 2.204848 3.343158 2.206113 1.095680 3.258502 4.072011 3.617676 4.204720 2.599220 2.720302 4.274423 3.703938 2.316739 0.000000 4.574704 3.917920 3.165645 3.436479 2.188643 2.786177 2.216934 1.096309 2.573358 3.621946 4.556970 4.035465 3.818951 2.501883 3.806555 2.600568 2.966690 1.777012 0.000000 5.266285 4.316553 2.883808 4.688131 3.660037 2.996395 2.225788 2.887425 1.086981 2.079857 4.856633 3.019673 5.420029 4.334043 3.928083 2.370655 3.103283 3.791154 2.603872 0.000000 6.984560 5.740577 4.497839 6.374274 5.644150 5.168050 3.485439 4.488427 2.105706 1.084576 5.874092 4.379502 6.914731 6.426041 6.107131 4.725531 3.696983 4.999026 4.294677 2.393656 0.000000 6.168223 4.787245 3.936528 5.499512 5.157418 4.994193 2.760818 3.923365 2.117624 1.084386 4.639681 3.972808 5.850829 6.073721 5.961223 4.939631 2.413401 4.129606 4.132593 3.061668 1.858870 0.000000 3.2025138 0.9778204 0.9173400 -9.90335 -9.90142 -9.89641 -9.88803 -9.88775 -1.01555 -0.80073 -0.71299 -0.66398 -0.64112 -0.61462 -0.55755 -0.51118 -0.49687 -0.48726 -0.47865 -0.45086 -0.41723 -0.39587 -0.38401 -0.38184 -0.34948 -0.33596 -0.32041 -0.31557 -0.30555 -0.30047 -0.28428 -0.27817 -0.25129 -0.22460 -0.21530 -0.02268 0.05922 0.06240 0.08680 0.10460 0.11078 0.11431 0.12115 0.13026 0.13434 0.13971 0.14353 0.16255 0.16865 0.18333 0.18828 0.19200 0.20082 0.21306 0.22723 0.23916 0.24966 0.26851 0.28191 0.28363 0.29067 0.29834 0.31317 0.32598 0.33620 0.34844 0.37314 0.38385 0.38961 0.40651 0.41344 0.42133 0.43482 0.44651 0.45701 0.47085 0.49209 0.49594 0.50158 0.50912 0.52308 0.56289 0.57329 0.60034 0.61346 0.64310 0.69148 0.71938 0.78971 0.84471 0.86985 0.88241 0.93305 0.96947 0.98122 1.00002 1.00419 1.04824 1.06756 1.08227 1.16251 1.17205 1.19851 1.22521 1.23570 1.25960 1.30419 1.33713 1.36763 1.40391 1.48637 1.72198 22.38762 22.48042 22.57128 22.58570 22.62723 22.65264 22.68068 22.68675 22.72105 41.52874 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 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 -18.77673 -9.94262 -9.94226 -9.90729 -9.90369 -9.90335 -9.90142 -9.89641 -9.88803 -9.88775 -1.01555 -0.80073 -0.71299 -0.66398 -0.64112 -0.61462 -0.55755 -0.51118 -0.49687 -0.48726 -0.47865 -0.45086 -0.41723 -0.39587 -0.38401 -0.38184 -0.34948 -0.33596 -0.32041 -0.31557 -0.30555 -0.30047 -0.28428 -0.27817 -0.25129 -0.22460 -0.21530 -0.02268 0.05922 0.06240 0.08680 0.10460 0.11078 0.11431 0.12115 0.13026 0.13434 0.13971 0.14353 0.16255 0.16865 0.18333 0.18828 0.19200 0.20082 0.21306 0.22723 0.23916 0.24966 0.26851 0.28191 0.28363 0.29067 0.29834 0.31317 0.32598 0.33620 0.34844 0.37314 0.38385 0.38961 0.40651 0.41344 0.42133 0.43482 0.44651 0.45701 0.47085 0.49209 0.49594 0.50158 0.50912 0.52308 0.56289 0.57329 0.60034 0.61346 0.64310 0.69148 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13259 0.85902 0.97163 0.94307 1.05223 1.03705 1.28075 0.28908 0.26840 0.42357 1.17428 0.81402 0.75678 0.52259 0.76589 0.92531 0.91949 0.04688 0.09161 0.14051 1.17432 0.81405 0.72809 0.58047 0.86098 0.90286 0.86477 0.04896 0.20206 0.05776 1.17428 0.81406 0.75796 0.51781 0.85023 0.84250 0.91862 0.09031 0.02252 0.15400 1.17431 0.81411 0.72874 0.55802 0.86430 0.91288 0.85627 0.05988 0.18577 0.01439 1.17425 0.81419 0.72229 0.64947 0.92740 0.86019 0.89121 0.29119 0.11441 0.11963 1.17430 0.81406 0.72772 0.58765 0.87883 0.85917 0.90154 0.04830 0.06476 0.09920 1.17430 0.81418 0.72514 0.64037 0.86316 0.87823 0.92123 0.11960 0.14516 0.24611 1.17446 0.81404 0.76546 0.40914 0.91824 0.77903 0.89561 -0.01303 0.21914 0.10560 1.17442 0.81422 0.75473 0.58724 0.93668 0.78902 0.90581 0.16855 0.25970 0.23791 0.52225 0.22895 0.52158 0.20587 0.52236 0.23200 0.52263 0.22306 0.51385 0.21712 0.51876 0.24989 0.52179 0.25602 0.51955 0.26185 0.51821 0.22908 0.52246 0.23417 0.51833 0.26218 0.51876 0.25606 -1.7829 -0.9711 0.8447 2.1990 -68.3096 -59.9199 -56.5513 -3.3389 2.6604 1.9083 -6.7160 1.6737 5.0423 -3.3389 2.6604 1.9083 -16.1062 3.3061 2.7619 7.5607 -7.4687 0.3126 5.4136 2.1646 1.1448 -3.7885 -1309.7357 -331.0497 -243.2925 -35.4482 21.7756 13.1812 1.1463 3.7232 -1.1942 -284.9702 -239.4209 -93.7344 10.3406 0.3032 1.7425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,9,8,6,7,5,3,4,2,1/CRV:1.3,2.3/rA:22OCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;s2;s1s2;s4;s3s5;s3;s5s7;s7;s9;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.519115 0.000000 2.593126 1.541359 0.000000 1.520249 1.500266 2.413717 0.000000 2.590947 2.411787 2.297116 1.540909 0.000000 2.643719 2.405985 1.555803 2.408464 1.557139 0.000000 3.730823 2.454072 1.583320 2.901749 2.487063 2.441895 0.000000 3.724478 2.900145 2.465731 2.457427 1.566914 2.408229 1.590194 0.000000 5.060334 3.828158 2.580791 4.344089 3.623013 3.218859 1.511983 2.585945 0.000000 6.166721 4.797726 3.694159 5.447049 4.883842 4.545590 2.549067 3.679213 1.356788 0.000000 2.215191 1.094689 2.311017 2.301460 3.408162 3.458525 2.948580 3.621766 4.274984 4.996477 0.000000 3.226619 2.252103 1.099944 3.408121 3.349556 2.277239 2.268510 3.458666 2.769303 3.679041 2.722793 0.000000 2.215076 2.302164 3.410301 1.094626 2.312873 3.461748 3.616061 2.968256 5.096541 6.091636 2.732893 4.397255 0.000000 3.217505 3.403937 3.348038 2.250096 1.100548 2.274343 3.485647 2.262662 4.468572 5.740026 4.394281 4.354997 2.725550 0.000000 2.381600 2.713017 2.225585 2.718527 2.230539 1.099497 3.448845 3.420312 4.228525 5.527773 3.751034 2.682065 3.757442 2.681417 0.000000 3.742652 3.409173 2.231519 3.407722 2.224944 1.103067 2.704209 2.658188 2.954240 4.288530 4.407339 2.702303 4.405630 2.688891 1.802779 0.000000 4.003010 2.551037 2.220562 3.158316 3.202218 3.374790 1.107283 2.231740 2.139317 2.648840 2.623180 2.761806 3.635113 4.214677 4.286927 3.783319 0.000000 4.110628 3.276936 3.260841 2.657859 2.241056 3.390739 2.244924 1.105148 3.296646 4.128285 3.772955 4.264895 2.749555 2.756282 4.320397 3.750308 2.384557 0.000000 4.646646 3.914532 3.198425 3.439089 2.210142 2.832763 2.233967 1.105061 2.596006 3.657021 4.680058 4.064732 3.943484 2.534494 3.861732 2.646361 3.003931 1.781708 0.000000 5.316647 4.308456 2.881313 4.691694 3.685980 3.036397 2.224789 2.905895 1.102179 2.121968 4.942426 3.007323 5.543187 4.369315 3.981780 2.413359 3.108191 3.812091 2.608209 0.000000 7.119970 5.798804 4.577880 6.442241 5.747853 5.287096 3.545307 4.567315 2.145980 1.095759 6.032615 4.436481 7.125218 6.531323 6.236958 4.844447 3.741789 5.066519 4.346398 2.466516 0.000000 6.312636 4.843091 4.027880 5.562868 5.264851 5.106248 2.820824 3.997121 2.145898 1.097734 4.812279 4.041124 6.068787 6.180756 6.077077 5.048010 2.460417 4.195263 4.176460 3.111913 1.867398 0.000000 3.1111008 0.9476565 0.8892382 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3482 LenP2D= 12822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.81D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.537717560273 -424.593544239846 -0.055826679573 -424.706944599637 -0.113400359791 -424.706517242682 0.000427356955 -424.710013717787 -0.003496475104 -424.710495715227 -0.000481997440 -424.710502074807 -0.000006359580 -424.710504660934 -0.000002586127 -424.710507273920 -0.000002612986 -424.710507489400 -0.000000215481 -424.710507480600 0.000000008800 -424.710507506891 -0.000000026291 -424.710507507340 -0.000000000449 -424.710507507405 -0.000000000065 -424.710507507427 -0.000000000022 -424.710507507422 0.000000000005 -424.710507507 16 4.232789038197e+02 -2.077780914619e+03 6.851544731241e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31112253. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.01464165e-01 -3.82058087e-01 3.32319912e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.054506975 0.020502738 -0.028021714 -0.040566049 -0.002718870 0.014170846 -0.002042328 0.014808940 -0.019694143 -0.029511777 -0.025166379 0.018214902 0.008170053 -0.019919438 -0.012043866 0.008510661 0.003999726 -0.002363726 -0.000525814 0.003663675 0.003493362 0.007994598 -0.003311514 0.005551237 0.007631490 0.000015357 0.000815142 -0.013034734 0.003650355 0.002349108 0.005538501 0.013378823 0.007884617 -0.006256513 0.004366053 -0.001750366 0.012917016 -0.002513706 0.010410928 0.001664525 -0.007673917 -0.001488763 0.003045789 0.001425440 -0.001900863 -0.004271821 -0.001934719 -0.001495198 -0.003470421 0.004201208 0.003945970 -0.001154105 -0.003393844 0.005892942 -0.002716627 -0.003378694 -0.001437200 0.003253526 -0.004545339 -0.008533022 -0.008150372 0.000849760 -0.001578240 -0.001532574 0.003694344 0.007578046 0.054506975 0.012695845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -424.724877852212 -424.724900004289 -0.000022152077 -424.724893578717 0.000006425572 -424.724903170343 -0.000009591626 -424.724903358079 -0.000000187736 -424.724903360992 -0.000000002913 -424.724903362298 -0.000000001306 -424.724903362339 -0.000000000041 -424.724903362339 0.000000000001 -424.724903362 9 4.225534487486e+02 -2.059874805036e+03 6.767452700530e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31111059. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -18.764768 -9.948495 -9.948249 -9.914188 -9.912061 -9.911714 -9.907673 -9.902901 -9.894670 -9.893096 -0.955866 -0.789226 -0.707237 -0.661051 -0.636343 -0.612749 -0.552944 -0.508105 -0.494970 -0.485638 -0.473299 -0.442829 -0.410315 -0.389638 -0.378570 -0.366431 -0.338952 -0.333792 -0.318765 -0.313253 -0.305716 -0.300964 -0.281020 -0.278665 -0.258290 -0.224628 -0.205996 -0.028628 0.039972 0.045414 0.084918 0.099910 0.105811 0.107465 0.117004 0.120630 0.127767 0.130220 0.134055 0.152885 0.157685 0.174362 0.182715 0.185861 0.193043 0.204495 0.220602 0.231064 0.240879 0.263556 0.276224 0.283673 0.287674 0.296945 0.304304 0.324632 0.332835 0.341209 0.358541 0.369494 0.382120 0.392418 0.398640 0.412551 0.420968 0.430250 0.445383 0.457356 0.478041 0.494089 0.499107 0.511872 0.517983 0.556241 0.566290 0.610649 0.626315 0.651814 0.682098 0.718385 0.780780 0.843257 0.861627 0.869876 0.929615 0.962998 0.972530 0.993958 1.003892 1.048619 1.060326 1.068494 1.146863 1.173397 1.180896 1.207203 1.221014 1.240973 1.297029 1.320223 1.351034 1.385654 1.474700 1.680906 22.383026 22.474666 22.571201 22.580856 22.623554 22.639419 22.662369 22.668881 22.703897 41.509083 29.118302 15.957035 15.956733 15.958469 15.958272 15.957849 15.956288 15.957945 15.956684 15.956713 2.224185 1.428259 1.536610 1.480324 1.510484 1.757367 1.489188 1.448081 1.411484 1.248043 1.008967 1.023478 1.274971 1.213350 1.273805 1.310898 1.403497 1.303975 1.275444 1.230846 1.251959 1.292974 1.325042 1.603191 1.731783 1.238994 2.245234 1.386433 2.235768 2.078463 1.096452 1.178874 1.188576 1.234110 1.119161 1.222700 1.124445 1.250381 1.213315 1.371464 1.290169 1.459453 1.222726 1.423277 1.579922 1.108850 1.308612 1.376987 1.317372 1.366761 1.367089 1.376861 1.267091 1.367699 1.472519 1.342290 1.322997 1.502863 2.036064 1.707786 1.949809 1.870190 1.997810 2.205375 2.032325 2.582786 2.227387 2.620834 2.123151 2.189851 1.888790 1.812733 1.844368 2.364982 1.620149 1.737393 1.566407 1.797344 2.309722 2.014731 2.553765 2.744667 2.969077 2.764103 2.913199 2.996608 2.861237 3.072525 3.148703 3.092758 2.866217 3.013748 2.775160 2.790167 2.697764 2.767252 2.673497 2.651533 2.729609 2.744625 2.999157 2.885862 2.981368 5.100817 57.408367 57.406208 57.412105 57.416158 57.411184 57.388633 57.368225 57.376910 57.395448 105.845980 4.225534487486D+02 PT475S 2017-07-30T10:41:27.000+02:00 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 O C C C C C C C C C H H H H H H H H H H H H -0.257371 -0.157353 -0.234330 -0.142303 -0.168662 -0.564221 -0.155523 -0.527474 -0.067689 -0.628289 0.248806 0.272545 0.245643 0.254302 0.269028 0.231355 0.222190 0.218599 0.252707 0.243367 0.219485 0.225185 0.00000 -9.91171 -9.90767 -9.90290 -9.89467 -9.89310 -0.95587 -0.78923 -0.70724 -0.66105 -0.63634 -0.61275 -0.55294 -0.50811 -0.49497 -0.48564 -0.47330 -0.44283 -0.41032 -0.38964 -0.37857 -0.36643 -0.33895 -0.33379 -0.31876 -0.31325 -0.30572 -0.30096 -0.28102 -0.27867 -0.25829 -0.22463 -0.20600 -0.02863 0.03997 0.04541 0.08492 0.09991 0.10581 0.10747 0.11700 0.12063 0.12777 0.13022 0.13406 0.15288 0.15769 0.17436 0.18272 0.18586 0.19304 0.20449 0.22060 0.23106 0.24088 0.26356 0.27622 0.28367 0.28767 0.29695 0.30430 0.32463 0.33284 0.34121 0.35854 0.36949 0.38212 0.39242 0.39864 0.41255 0.42097 0.43025 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13275 0.85893 0.97790 0.96749 1.00636 1.03214 1.26267 0.31503 0.30344 0.45231 1.17445 0.81399 0.75736 0.55569 0.74450 0.91757 0.88908 0.05121 0.09119 0.14012 1.17438 0.81408 0.72785 0.59785 0.85048 0.89782 0.85564 0.05172 0.19215 0.06977 1.17445 0.81402 0.75866 0.55076 0.82562 0.83688 0.88779 0.10117 0.01850 0.15573 1.17436 0.81413 0.72833 0.57726 0.85588 0.90472 0.84778 0.06388 0.17870 0.03084 1.17429 0.81420 0.72266 0.65432 0.92440 0.84954 0.88492 0.28303 0.11208 0.12074 1.17436 0.81408 0.72564 0.60999 0.86682 0.84807 0.89415 0.05138 0.06948 0.09731 1.17435 0.81420 0.72391 0.65615 0.85485 0.86695 0.91561 0.11944 0.14443 0.22962 1.17450 0.81407 0.76415 0.43038 0.90872 0.77133 0.88867 -0.01379 0.22196 0.10063 1.17445 0.81426 0.75353 0.60233 0.92833 0.78241 0.89912 0.16759 0.26439 0.22797 0.51490 0.23599 0.51659 0.21986 0.51489 0.24033 0.51690 0.23645 0.51025 0.21507 0.51532 0.26423 0.51766 0.26459 0.51509 0.26904 0.51456 0.24212 0.51613 0.25239 0.51305 0.27057 0.51283 0.26983 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 O C C C C C C C C C H H H H H H H H H H H H -0.309010 -0.135154 -0.231741 -0.123588 -0.175887 -0.540176 -0.151261 -0.499510 -0.060627 -0.614377 0.249110 0.263553 0.244780 0.246642 0.274685 0.220446 0.217740 0.215865 0.243316 0.231478 0.216380 0.217334 0.00000 -7.83228117e-01 -4.14164389e-01 3.50050809e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9908 -1.0527 0.8897 2.4214 -68.9925 -59.4681 -56.7704 -4.0472 2.7903 1.8702 -7.2488 2.2756 4.9733 -4.0472 2.7903 1.8702 -19.3680 3.9076 2.1956 8.6365 -8.3218 1.7475 6.0045 2.3345 1.4061 -3.7902 -1351.3629 -335.8544 -249.7253 -40.6231 23.7021 14.6744 2.8934 5.2383 -1.1115 -294.3250 -245.8826 -95.2683 10.2323 1.5929 1.8858 0 -424.7249034 8.696E-9 1.503E-4 -5.3893396,1.6918423,3.6974973,-3.0089786,2.0745154,1.3904607 C01 [X(C9H12O1)] -0.7832281 -0.4141644 0.3500508 @ -0.000247356 -0.000106928 -0.000111567 -0.000217068 0.000316837 -0.000485928 -0.000048149 0.000069743 0.000311196 -0.000029247 -0.000511262 -0.000383091 0.000159968 0.000034081 0.000218603 0.000362307 0.000171896 0.000260472 -0.000015877 -0.000153005 0.000121257 -0.000213685 0.000138232 0.000108813 0.000112809 0.000034403 -0.000051372 0.000017385 0.000029768 0.000058443 -0.000035577 -0.000058308 0.000044981 0.000044729 0.000037015 -0.000040615 -0.000082000 0.000067891 0.000044185 0.000029591 -0.000036181 -0.000019023 0.000056952 -0.000012876 -0.000092140 0.000084325 0.000019797 0.000030291 -0.000014724 -0.000028787 -0.000000276 -0.000011591 0.000026158 -0.000014796 0.000069326 -0.000011834 0.000004188 -0.000074858 0.000034810 0.000047831 0.000037298 -0.000031856 -0.000019050 0.000015441 -0.000029594 -0.000032402 124.09570000000001 AuxInfo=1/0/N:10,9,8,6,7,5,3,4,2,1/CRV:1.3,2.3/rA:22OCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;s2;s1s2;s4;s3s5;s3;s5s7;s7;s9;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000102897 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,8,6,7,5,3,4,2,1/CRV:1.3,2.3/rA:22OCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;s2;s1s2;s4;s3s5;s3;s5s7;s7;s9;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21856.inp" -scrdir="/scratch/" chk=000102897-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 000102897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000597 0.000165 0.021351 0.006093 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.280699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 535.8511715483 124 288 124 37 37 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 22 22 22 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 0 124.09570000000001 AuxInfo=1/0/N:10,9,8,6,7,5,3,4,2,1/CRV:1.3,2.3/rA:22OCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;s2;s1s2;s4;s3s5;s3;s5s7;s7;s9;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.519114 0.000000 2.593126 1.541359 0.000000 1.520249 1.500266 2.413717 0.000000 2.590947 2.411787 2.297117 1.540908 0.000000 2.643718 2.405985 1.555803 2.408464 1.557139 0.000000 3.730823 2.454072 1.583320 2.901750 2.487064 2.441896 0.000000 3.724478 2.900145 2.465732 2.457427 1.566914 2.408229 1.590195 0.000000 5.060333 3.828158 2.580792 4.344089 3.623014 3.218859 1.511982 2.585946 0.000000 6.166721 4.797727 3.694159 5.447050 4.883843 4.545591 2.549067 3.679214 1.356788 0.000000 2.215190 1.094689 2.311017 2.301460 3.408162 3.458525 2.948580 3.621766 4.274984 4.996478 0.000000 3.226618 2.252102 1.099943 3.408120 3.349556 2.277238 2.268509 3.458666 2.769303 3.679042 2.722793 0.000000 2.215075 2.302164 3.410301 1.094625 2.312873 3.461747 3.616061 2.968255 5.096541 6.091636 2.732893 4.397254 0.000000 3.217505 3.403937 3.348038 2.250096 1.100547 2.274343 3.485647 2.262662 4.468572 5.740026 4.394281 4.354996 2.725549 0.000000 2.381599 2.713016 2.225584 2.718526 2.230539 1.099497 3.448845 3.420312 4.228525 5.527773 3.751033 2.682064 3.757442 2.681417 0.000000 3.742653 3.409173 2.231519 3.407722 2.224945 1.103067 2.704209 2.658188 2.954240 4.288530 4.407338 2.702302 4.405630 2.688892 1.802779 0.000000 4.003009 2.551038 2.220563 3.158316 3.202219 3.374791 1.107282 2.231740 2.139316 2.648840 2.623180 2.761806 3.635113 4.214677 4.286926 3.783318 0.000000 4.110628 3.276937 3.260841 2.657860 2.241057 3.390739 2.244925 1.105148 3.296646 4.128286 3.772955 4.264895 2.749555 2.756282 4.320397 3.750309 2.384558 0.000000 4.646646 3.914533 3.198426 3.439089 2.210142 2.832763 2.233967 1.105061 2.596006 3.657021 4.680058 4.064732 3.943483 2.534494 3.861732 2.646361 3.003931 1.781708 0.000000 5.316647 4.308456 2.881314 4.691694 3.685981 3.036397 2.224789 2.905895 1.102179 2.121967 4.942426 3.007323 5.543187 4.369315 3.981780 2.413359 3.108190 3.812091 2.608210 0.000000 7.119970 5.798805 4.577881 6.442242 5.747854 5.287097 3.545308 4.567316 2.145981 1.095760 6.032616 4.436481 7.125218 6.531323 6.236959 4.844446 3.741789 5.066520 4.346399 2.466516 0.000000 6.312636 4.843091 4.027881 5.562868 5.264852 5.106248 2.820824 3.997121 2.145897 1.097734 4.812279 4.041124 6.068787 6.180756 6.077077 5.048009 2.460417 4.195264 4.176460 3.111912 1.867398 0.000000 C9H12O 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 0 124.09570000000001 AuxInfo=1/0/N:10,9,8,6,7,5,3,4,2,1/CRV:1.3,2.3/rA:22OCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;s2;s1s2;s4;s3s5;s3;s5s7;s7;s9;s2;s3;s4;s5;s6;s6;s7;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.1111003 0.9476565 0.8892381 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= 3570 NPrTT= 18012 LenC2= 3482 LenP2D= 12822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.81D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.566112580549 -424.615127710748 -0.049015130199 -424.716922217278 -0.101794506530 -424.717226935328 -0.000304718050 -424.724881080756 -0.007654145428 -424.725110237110 -0.000229156354 -424.725115314681 -0.000005077570 -424.725122636947 -0.000007322266 -424.724937388019 0.000185248928 -424.724937584599 -0.000000196579 -424.724937572018 0.000000012580 -424.724937606433 -0.000000034415 -424.724937608653 -0.000000002220 -424.724937608714 -0.000000000060 -424.724937608729 -0.000000000016 -424.724937608731 -0.000000000001 -424.724937609 16 4.225533222064e+02 -2.059874768120e+03 6.767453367571e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31111267. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31112778. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.67D-15 1.45D-09 XBig12= 1.44D+02 7.59D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 3.84D+01 1.11D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 2.08D-01 1.03D-01. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 6.06D-05 8.49D-04. 34 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 3.52D-09 5.38D-06. 3 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 1.12D-13 3.01D-08. 1 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 1.33D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 302 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.092 6.661 80.056 2.550 2.532 76.981 189.595 14.073 139.150 14.108 4.983 132.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT695.200S 2017-07-30T10:44:31.000+02:00 -18.76476 -9.94850 -9.94825 -9.91418 -9.91206 -9.91171 -9.90767 -9.90290 -9.89467 -9.89310 -0.95587 -0.78923 -0.70724 -0.66105 -0.63634 -0.61275 -0.55294 -0.50811 -0.49497 -0.48564 -0.47331 -0.44283 -0.41031 -0.38964 -0.37857 -0.36643 -0.33895 -0.33379 -0.31876 -0.31325 -0.30571 -0.30096 -0.28102 -0.27866 -0.25829 -0.22463 -0.20599 -0.02863 0.03998 0.04542 0.08491 0.09992 0.10581 0.10747 0.11700 0.12063 0.12777 0.13022 0.13406 0.15288 0.15769 0.17436 0.18272 0.18586 0.19304 0.20450 0.22060 0.23107 0.24088 0.26356 0.27623 0.28368 0.28767 0.29694 0.30431 0.32464 0.33283 0.34121 0.35853 0.36951 0.38213 0.39242 0.39864 0.41255 0.42097 0.43025 0.44538 0.45735 0.47803 0.49409 0.49911 0.51188 0.51798 0.55624 0.56630 0.61065 0.62630 0.65182 0.68211 0.71840 0.78074 0.84325 0.86163 0.86988 0.92960 0.96300 0.97253 0.99396 1.00388 1.04861 1.06033 1.06849 1.14686 1.17339 1.18089 1.20720 1.22101 1.24098 1.29704 1.32022 1.35104 1.38566 1.47471 1.68090 22.38303 22.47466 22.57120 22.58086 22.62355 22.63942 22.66236 22.66888 22.70390 41.50909 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 O C C C C C C C C C H H H H H H H H H H H H -0.308993 -0.135216 -0.231649 -0.123635 -0.175706 -0.540462 -0.151241 -0.499447 -0.060660 -0.614411 0.249142 0.263528 0.244783 0.246605 0.274754 0.220505 0.217740 0.215851 0.243308 0.231487 0.216390 0.217327 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.308993 0.113926 0.031879 0.121147 0.070899 -0.045202 0.066499 -0.040288 0.170827 -0.180694 0.00000 -7.79207733e-01 3.94220199e-01 -3.80527250e-01 1.15091512e+02 6.66073773e+00 8.00562688e+01 2.54952701e+00 2.53165095e+00 7.69813746e+01 -23.6960 -5.5007 0.0003 0.0005 0.0007 21.9793 81.0117 107.7722 231.5352 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 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