Gaussian 09 GINC-KIMIK2025 CBGUSER 000142262 EM64L-G09RevD.01 17-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 88.06360000000001 0 1 AuxInfo=1/0/N:7,5,3,4,6,2,1/E:(3,4)/rA:19OCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s2;s6;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7664.inp" -scrdir="/scratch/" chk=000142262.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 000142262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 6 19 3 4 6 8 5 9 10 5 11 12 13 14 7 15 16 17 18 1.4264 0.9726 1.5428 1.543 1.4954 1.0996 1.5429 1.0933 1.0967 1.543 1.0964 1.0933 1.0926 1.0959 1.5234 1.0959 1.0958 1.0951 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 4 4 6 2 2 2 5 5 9 2 2 2 5 5 11 3 3 3 4 4 13 1 1 1 2 2 7 6 6 6 16 16 17 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 19 4 6 8 6 8 8 5 9 10 9 10 10 5 11 12 11 12 12 4 13 14 13 14 14 2 7 15 7 15 15 16 17 18 17 18 18 107.8386 87.1634 114.9095 111.4019 114.8152 112.666 113.3267 87.169 115.8131 114.9852 115.5187 113.307 108.8831 87.159 115.2113 115.7077 113.3149 115.4772 108.8239 87.1597 115.8607 113.7825 115.8633 113.7838 109.1486 109.687 108.863 106.1466 111.9524 111.2479 108.7503 111.0167 110.5108 111.3157 106.8385 108.186 108.8267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 4 4 4 6 6 6 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 4 4 4 8 8 8 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 1 1 1 2 2 2 15 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 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 2 7 15 5 9 10 5 9 10 5 9 10 5 11 12 5 11 12 5 11 12 1 7 15 1 7 15 1 7 15 4 13 14 4 13 14 4 13 14 3 13 14 3 13 14 3 13 14 16 17 18 16 17 18 16 17 18 -62.0412 60.7665 177.674 -25.0878 -142.167 89.3684 -141.2107 101.7101 -26.7545 88.1774 -28.9018 -157.3664 25.0852 -89.4108 142.0924 141.297 26.801 -101.6958 -86.9541 158.5499 30.053 -57.5389 -178.4986 59.5922 -156.4332 82.6071 -39.3021 72.1339 -48.8258 -170.735 25.0866 142.5588 -89.7094 142.4409 -100.0868 27.6449 -90.9645 26.5078 154.2395 -25.0848 -142.5546 89.71 91.2117 -26.2582 -153.9935 -142.3075 100.2226 -27.5128 -61.4476 56.9152 177.9677 59.9879 178.3507 -60.5968 -176.6824 -58.3196 62.7329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2183 LenP2D= 8182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.79D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00440 0.00547 0.01275 0.02229 0.02337 0.02994 0.03931 0.04293 0.04740 0.04778 0.04799 0.04818 0.04854 0.05340 0.05628 0.05828 0.06190 0.06279 0.06434 0.07705 0.07918 0.08159 0.08323 0.10562 0.15746 0.16002 0.16213 0.16308 0.17351 0.20110 0.20716 0.25540 0.25988 0.27601 0.28594 0.29913 0.33062 0.33723 0.34028 0.34073 0.34088 0.34134 0.34197 0.34258 0.34362 0.34437 0.34533 0.34779 0.41329 0.52579 RFO step: Lambda=-2.02937886D-07. 1 2 0.00096866 0.00000088 0.00000090 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.80444 1.87502 2.96451 2.97451 2.89839 2.09848 2.96496 2.08202 2.08753 2.96519 2.09060 2.08378 2.08322 2.08706 2.90959 2.09007 2.09369 2.08581 2.08976 1.88552 1.54737 2.06215 1.93443 2.06104 1.92741 1.90715 1.55353 2.04925 1.93775 2.05074 1.96256 1.89254 1.55014 1.94185 2.05231 1.95185 2.05154 1.89692 1.55030 2.04640 1.95633 2.04325 1.95322 1.89629 1.93233 1.93724 1.79227 1.97058 1.90525 1.91772 1.93482 1.92670 1.93654 1.89178 1.87959 1.89287 -1.11096 1.09193 3.14040 -0.28395 -2.39140 1.70106 -2.40351 1.77224 -0.41850 1.66016 -0.44728 -2.63801 0.28395 -1.68867 2.39120 2.40447 0.43185 -1.77146 -1.66685 2.64371 0.44040 -1.06535 3.03366 0.89528 -2.89450 1.20451 -0.93386 1.16712 -1.01705 3.12775 0.28485 2.38091 -1.69146 2.39100 -1.79614 0.41468 -1.67693 0.41912 2.62994 -0.28389 -2.38272 1.69534 1.67933 -0.41950 -2.62463 -2.39181 1.79255 -0.41258 -1.15361 0.94290 3.04190 1.02790 3.12441 -1.05977 -3.12389 -1.02739 1.07161 -0.00010 -0.00003 0.00007 -0.00001 -0.00002 -0.00003 0.00005 0.00003 -0.00003 0.00002 -0.00002 0.00002 0.00003 -0.00002 0.00006 0.00000 0.00002 0.00004 -0.00002 0.00007 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00006 0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00005 0.00004 0.00001 0.00000 0.00001 0.00003 0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00015 -0.00023 0.00015 -0.00002 0.00007 -0.00036 0.00012 0.00015 -0.00021 0.00013 -0.00029 0.00018 0.00008 -0.00018 0.00030 -0.00021 0.00002 0.00003 -0.00004 0.00012 0.00001 -0.00019 -0.00038 -0.00008 0.00006 0.00046 0.00002 -0.00014 0.00047 -0.00022 -0.00003 -0.00005 0.00008 0.00028 -0.00013 0.00014 -0.00020 -0.00010 -0.00003 -0.00014 0.00016 -0.00002 0.00011 -0.00006 0.00012 -0.00029 0.00003 0.00009 0.00022 -0.00018 0.00009 -0.00010 0.00047 -0.00042 0.00002 -0.00009 0.00076 0.00076 0.00043 0.00012 0.00040 0.00017 0.00026 0.00055 0.00031 0.00014 0.00042 0.00019 -0.00012 -0.00034 -0.00035 -0.00036 -0.00058 -0.00059 0.00027 0.00005 0.00005 -0.00072 -0.00051 -0.00050 -0.00055 -0.00034 -0.00032 -0.00099 -0.00078 -0.00076 -0.00014 -0.00021 -0.00027 -0.00035 -0.00042 -0.00048 -0.00066 -0.00073 -0.00079 0.00012 0.00030 0.00030 0.00048 0.00066 0.00066 0.00028 0.00046 0.00046 -0.00018 -0.00071 -0.00057 -0.00016 -0.00070 -0.00056 0.00005 -0.00048 -0.00035 -0.00018 0.00007 0.00019 -0.00011 -0.00020 0.00011 0.00015 -0.00003 0.00004 -0.00007 0.00011 -0.00006 0.00002 0.00005 0.00001 0.00011 0.00004 0.00011 -0.00006 0.00043 0.00010 0.00014 -0.00018 -0.00012 -0.00012 0.00014 0.00003 -0.00027 0.00009 -0.00011 0.00012 0.00013 0.00020 0.00027 -0.00024 -0.00005 -0.00011 -0.00002 0.00010 -0.00011 0.00007 -0.00015 0.00001 0.00008 0.00025 -0.00019 0.00059 -0.00008 -0.00037 -0.00014 -0.00015 -0.00043 0.00010 0.00013 0.00018 0.00018 0.00228 0.00222 0.00229 0.00074 0.00093 0.00089 0.00077 0.00096 0.00092 0.00063 0.00081 0.00078 -0.00072 -0.00079 -0.00080 -0.00053 -0.00060 -0.00062 -0.00055 -0.00062 -0.00063 -0.00033 -0.00021 0.00030 -0.00048 -0.00035 0.00016 -0.00034 -0.00021 0.00030 -0.00075 -0.00090 -0.00081 -0.00108 -0.00123 -0.00114 -0.00087 -0.00102 -0.00094 0.00071 0.00082 0.00083 0.00108 0.00119 0.00120 0.00091 0.00102 0.00103 -0.00011 -0.00033 -0.00031 0.00001 -0.00021 -0.00020 -0.00064 -0.00085 -0.00084 -0.00033 -0.00016 0.00034 -0.00013 -0.00014 -0.00024 0.00027 0.00012 -0.00017 0.00006 -0.00018 0.00012 0.00010 -0.00013 0.00030 -0.00009 0.00006 0.00014 -0.00010 0.00055 0.00011 -0.00006 -0.00056 -0.00019 -0.00007 0.00060 0.00005 -0.00041 0.00056 -0.00033 0.00009 0.00007 0.00027 0.00055 -0.00037 0.00009 -0.00032 -0.00012 0.00007 -0.00024 0.00023 -0.00017 0.00012 0.00002 0.00037 -0.00048 0.00062 0.00001 -0.00016 -0.00033 -0.00006 -0.00053 0.00058 -0.00029 0.00020 0.00010 0.00304 0.00298 0.00272 0.00086 0.00133 0.00106 0.00104 0.00151 0.00124 0.00076 0.00123 0.00096 -0.00084 -0.00113 -0.00115 -0.00090 -0.00119 -0.00121 -0.00028 -0.00056 -0.00059 -0.00105 -0.00072 -0.00019 -0.00102 -0.00069 -0.00016 -0.00133 -0.00099 -0.00047 -0.00088 -0.00111 -0.00108 -0.00142 -0.00165 -0.00162 -0.00153 -0.00176 -0.00173 0.00083 0.00112 0.00113 0.00156 0.00185 0.00186 0.00120 0.00149 0.00149 -0.00029 -0.00104 -0.00088 -0.00016 -0.00091 -0.00076 -0.00059 -0.00134 -0.00119 2.80410 1.87486 2.96485 2.97438 2.89825 2.09823 2.96524 2.08214 2.08736 2.96524 2.09042 2.08390 2.08332 2.08693 2.90990 2.08998 2.09375 2.08595 2.08966 1.88607 1.54748 2.06210 1.93387 2.06085 1.92734 1.90775 1.55357 2.04885 1.93831 2.05041 1.96265 1.89262 1.55042 1.94240 2.05194 1.95193 2.05123 1.89680 1.55036 2.04616 1.95656 2.04308 1.95334 1.89631 1.93271 1.93676 1.79289 1.97059 1.90509 1.91739 1.93476 1.92617 1.93712 1.89149 1.87980 1.89297 -1.10792 1.09490 -3.14007 -0.28309 -2.39006 1.70212 -2.40247 1.77374 -0.41726 1.66093 -0.44605 -2.63705 0.28311 -1.68980 2.39005 2.40357 0.43066 -1.77267 -1.66712 2.64315 0.43981 -1.06640 3.03294 0.89509 -2.89552 1.20383 -0.93403 1.16579 -1.01804 3.12729 0.28397 2.37979 -1.69254 2.38957 -1.79779 0.41306 -1.67846 0.41736 2.62821 -0.28305 -2.38159 1.69647 1.68089 -0.41765 -2.62277 -2.39061 1.79403 -0.41109 -1.15390 0.94186 3.04101 1.02775 3.12350 -1.06053 -3.12448 -1.02872 1.07043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000024 0.003781 0.000969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.935930e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 6 19 3 4 6 8 5 9 10 5 11 12 13 14 7 15 16 17 18 1.484 0.9922 1.5687 1.574 1.5338 1.1105 1.569 1.1018 1.1047 1.5691 1.1063 1.1027 1.1024 1.1044 1.5397 1.106 1.1079 1.1038 1.1059 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0 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 6 3 3 3 4 4 6 2 2 2 5 5 9 2 2 2 5 5 11 3 3 3 4 4 13 1 1 1 2 2 7 6 6 6 16 16 17 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 19 4 6 8 6 8 8 5 9 10 9 10 10 5 11 12 11 12 12 4 13 14 13 14 14 2 7 15 7 15 15 16 17 18 17 18 18 108.0325 88.6577 118.1526 110.8345 118.089 110.4322 109.2716 89.0105 117.4136 111.0247 117.4987 112.4463 108.4347 88.8166 111.2599 117.5889 111.8325 117.5449 108.6853 88.8254 117.2501 112.0894 117.0699 111.9111 108.6494 110.7146 110.9955 102.6895 112.9057 109.1625 109.8771 110.8569 110.3917 110.9557 108.3911 107.6927 108.4535 -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 = -0.0001|-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 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 19 19 19 4 4 4 6 6 6 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 4 4 4 8 8 8 2 2 2 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 1 1 1 2 2 2 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 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 2 7 15 5 9 10 5 9 10 5 9 10 5 11 12 5 11 12 5 11 12 1 7 15 1 7 15 1 7 15 4 13 14 4 13 14 4 13 14 3 13 14 3 13 14 3 13 14 16 17 18 16 17 18 16 17 -63.6534 62.5629 -180.0685 -16.2693 -137.0169 97.4635 -137.7108 101.5416 -23.978 95.1203 -25.6272 -151.1469 16.2692 -96.7538 137.0056 137.7661 24.7432 -101.4975 -95.5034 151.4736 25.233 -61.0401 173.8158 51.2959 -165.8424 69.0135 -53.5064 66.8711 -58.2729 179.2071 16.3208 136.4158 -96.9135 136.994 -102.911 23.7597 -96.0811 24.0139 150.6846 -16.2655 -136.5195 97.136 96.2184 -24.0357 -150.3802 -137.0406 102.7054 -23.6391 -66.097 54.024 174.2878 58.8946 179.0156 -60.7206 -178.9859 -58.8648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.06360000000001 AuxInfo=1/0/N:7,5,3,4,6,2,1/E:(3,4)/rA:19OCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s2;s6;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.389128 0.000000 2.939191 1.542841 0.000000 3.754441 1.542961 2.127317 0.000000 4.240202 2.127364 1.542874 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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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 1.13228 0.85953 0.94292 0.89908 1.29486 1.11551 1.05791 0.48968 0.36585 0.26150 1.17430 0.81406 0.73211 0.54554 0.87974 0.86004 0.89992 0.00522 0.05988 0.12935 1.17428 0.81422 0.72789 0.62808 0.84700 0.89074 0.92775 0.08596 0.14324 0.26079 1.17428 0.81424 0.72713 0.62618 0.85379 0.89890 0.91546 0.10086 0.19926 0.20713 1.17428 0.81427 0.72789 0.60634 0.89036 0.84720 0.92716 0.13932 0.08896 0.24482 1.17439 0.81405 0.75005 0.50986 0.87847 0.75160 0.94527 0.05395 0.01730 0.24121 1.17422 0.81427 0.72877 0.67132 0.91136 0.90712 0.91147 0.21407 0.19097 0.20592 0.52025 0.21913 0.52220 0.25004 0.51526 0.24246 0.51593 0.25991 0.52208 0.24629 0.52203 0.24734 0.51749 0.26094 0.52413 0.24053 0.51515 0.28809 0.51280 0.24697 0.51392 0.25888 0.50015 0.17533 0.5386 1.3455 -1.2954 1.9439 -46.8032 -47.4885 -41.0371 -2.3870 2.7852 2.5143 -1.6936 -2.3789 4.0725 -2.3870 2.7852 2.5143 0.2615 -2.5044 0.7078 3.3197 1.4930 -5.4314 -2.0184 -4.1881 -3.1558 -5.6997 -773.8265 -295.3738 -93.9662 5.1112 4.5193 9.0385 5.1155 -1.1587 0.4898 -188.1016 -132.8730 -61.9118 9.6791 4.7163 7.7268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,5,3,4,6,2,1/E:(3,4)/rA:19OCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s2;s6;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.482950 0.000000 3.132776 1.568750 0.000000 3.928390 1.574044 2.196111 0.000000 4.436612 2.199478 1.568992 1.569109 0.000000 1.484044 1.533763 2.661558 2.665234 3.544026 0.000000 2.492071 2.561515 4.010054 3.284804 4.564401 1.539691 0.000000 2.786416 1.110465 2.221101 2.220618 2.753040 2.170213 2.791845 0.000000 3.392748 2.294858 1.101757 3.137306 2.296069 3.339568 4.683664 2.511767 0.000000 3.094889 2.219178 1.104676 2.771098 2.237319 2.751931 4.231931 3.095926 1.789949 0.000000 4.140269 2.228081 2.767755 1.106299 2.230952 2.763258 3.300576 3.100667 3.838888 2.935950 0.000000 4.644315 2.302436 3.138646 1.102689 2.297455 3.345420 3.531514 2.512129 3.930585 3.842935 1.794843 0.000000 5.192732 3.136329 2.293672 2.291666 1.102394 4.286997 5.343444 3.824203 3.002115 2.530333 2.517585 3.000289 0.000000 5.074138 2.779325 2.232657 2.230521 1.104423 4.277718 5.176738 2.921436 2.527218 3.114647 3.107877 2.525130 1.792676 0.000000 2.036364 2.165495 2.855015 2.872787 3.658743 1.106019 2.179892 3.082685 3.690231 2.540144 2.570961 3.715302 4.142973 4.587570 0.000000 2.812412 2.821913 4.337778 3.663226 4.884283 2.193824 1.107931 2.595529 4.826302 4.777298 3.959812 3.692974 5.800790 5.285170 3.105517 0.000000 2.708849 3.513700 4.834225 4.278215 5.518344 2.184776 1.103763 3.795910 5.482474 4.870821 4.125814 4.581767 6.224013 6.203166 2.516140 1.793726 0.000000 3.452434 2.836768 4.287161 2.986757 4.467584 2.193507 1.105853 3.168592 5.112588 4.532048 2.817568 3.035263 5.147019 5.090005 2.542008 1.787493 1.792743 0.000000 0.992220 2.681986 3.447691 4.217535 4.716767 2.024482 2.682463 2.568280 3.494377 3.676580 4.633922 4.772499 5.604239 5.162743 2.868486 2.589406 2.993290 3.708380 0.000000 4.6664136 1.7575344 1.3766943 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2180 LenP2D= 8115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.82D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -310.386718493535 -310.443910668124 -0.057192174589 -310.592397784037 -0.148487115913 -310.594814093803 -0.002416309767 -310.596875964148 -0.002061870344 -310.596908357574 -0.000032393427 -310.596912213306 -0.000003855732 -310.596972694295 -0.000060480988 -310.596972755480 -0.000000061185 -310.596972758703 -0.000000003223 -310.596972767550 -0.000000008847 -310.596972767816 -0.000000000266 -310.596972767830 -0.000000000014 -310.596972767828 0.000000000002 -310.596972768 14 3.095487064420e+02 -1.374993755811e+03 4.292156830651e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10952270. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11906332e-01 5.29358618e-01 -5.09668004e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013205682 -0.030980471 0.014297139 -0.001970794 -0.001343013 0.025772695 0.009378973 -0.016586938 -0.020650475 0.010948790 0.022728008 -0.021409788 0.016217969 -0.001987888 0.019411446 -0.012077425 0.019151471 -0.007147208 -0.004909075 0.007106736 0.003581577 -0.001653648 0.001624280 -0.003499823 -0.000360426 -0.008103613 -0.001441855 -0.003895318 0.001770871 0.003450824 -0.003617997 -0.003184626 0.004154186 0.000502385 0.008993526 -0.000158468 0.008088146 -0.000249583 0.002445121 -0.000150979 0.000891120 -0.004715055 0.003274738 -0.003434819 0.004973256 0.000677952 -0.000060263 -0.008464574 -0.004915327 0.000411697 0.004217426 0.001620999 0.007456744 0.000872262 -0.003953280 -0.004203239 -0.015688687 0.030980471 0.010276507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -310.609335339499 -310.609347191833 -0.000011852334 -310.609346432886 0.000000758947 -310.609347629521 -0.000001196635 -310.609347644777 -0.000000015255 -310.609347646673 -0.000000001896 -310.609347646692 -0.000000000019 -310.609347646696 -0.000000000004 -310.609347647 8 3.089911451731e+02 -1.359090117628e+03 4.216399606331e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10950910. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 1.13239 0.85945 0.94855 0.91348 1.27507 1.10710 1.04472 0.49260 0.39349 0.26815 1.17439 0.81410 0.73069 0.55356 0.86152 0.84232 0.89414 0.01123 0.06119 0.11975 1.17434 0.81425 0.72782 0.63383 0.83409 0.88455 0.92139 0.09693 0.15367 0.24393 1.17434 0.81427 0.72677 0.63764 0.83787 0.88635 0.91413 0.10876 0.18021 0.21986 1.17433 0.81430 0.72721 0.61768 0.88133 0.83151 0.92528 0.12927 0.09367 0.23794 1.17450 0.81406 0.74760 0.54722 0.85290 0.74400 0.92983 0.06158 0.03603 0.22581 1.17425 0.81433 0.72705 0.68165 0.90757 0.89171 0.91125 0.20918 0.17423 0.21370 0.51658 0.25789 0.51759 0.25475 0.51283 0.26274 0.51289 0.27653 0.51712 0.25368 0.51678 0.26082 0.51439 0.27471 0.51892 0.26191 0.50973 0.29164 0.50865 0.25352 0.50916 0.26485 0.49115 0.18735 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.434997 -0.062881 -0.484784 -0.500208 -0.432525 -0.133533 -0.704914 0.225532 0.227662 0.224429 0.210586 0.229203 0.222407 0.210905 0.219164 0.198627 0.237832 0.225995 0.321497 0.00000 2.42857899e-01 5.84038338e-01 -4.82667511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6173 1.4845 -1.2268 2.0223 -46.6285 -47.5306 -41.1844 -2.8133 2.8224 2.4123 -1.5140 -2.4161 3.9301 -2.8133 2.8224 2.4123 2.3010 -0.5552 1.4734 4.3553 3.0034 -5.6672 -2.8443 -4.2765 -3.0133 -5.5462 -811.1602 -316.6450 -92.7029 -1.1514 7.9355 3.0887 4.3579 1.8011 -0.9713 -199.0097 -136.6826 -63.3415 10.9496 4.5307 7.4706 0 -310.6093476 6.045E-9 6.097E-5 -1.125595,-1.7963198,2.9219148,-2.0916224,2.098422,1.7934623 C01 [X(C6H12O1)] 0.2428579 0.5840383 -0.4826675 @ -0.000042124 0.000179954 -0.000042109 -0.000137190 0.000114677 -0.000036770 -0.000007533 -0.000100247 0.000073985 -0.000054129 -0.000044441 0.000039295 0.000061401 0.000053349 -0.000039862 0.000029981 -0.000259173 0.000031304 0.000035017 0.000119788 0.000006562 0.000064353 -0.000021897 0.000026149 0.000005914 -0.000001590 -0.000034041 0.000026434 0.000010088 -0.000024167 0.000026035 0.000016486 -0.000027677 -0.000003244 0.000013357 -0.000031796 0.000007208 0.000006044 0.000030235 -0.000010892 0.000005550 0.000018838 0.000039987 0.000049442 -0.000003497 -0.000015017 -0.000022566 -0.000020209 -0.000034374 -0.000043156 0.000012391 -0.000027851 -0.000014674 -0.000009501 0.000036024 -0.000060991 0.000030869 88.06360000000001 AuxInfo=1/0/N:7,5,3,4,6,2,1/E:(3,4)/rA:19OCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s2;s6;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000142262 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:7,5,3,4,6,2,1/E:(3,4)/rA:19OCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s2;s6;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11398.inp" -scrdir="/scratch/" chk=000142262-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 000142262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 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 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 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 (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| 0.000282 0.000064 0.013856 0.002671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.848971e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 317.8496365463 94 216 94 28 28 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,5,3,4,6,2,1/E:(3,4)/rA:19OCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s2;s6;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.482951 0.000000 3.132776 1.568750 0.000000 3.928391 1.574044 2.196111 0.000000 4.436612 2.199478 1.568992 1.569109 0.000000 1.484044 1.533763 2.661559 2.665234 3.544026 0.000000 2.492071 2.561516 4.010055 3.284805 4.564402 1.539691 0.000000 2.786416 1.110465 2.221101 2.220618 2.753040 2.170213 2.791845 0.000000 3.392748 2.294859 1.101757 3.137307 2.296069 3.339569 4.683665 2.511768 0.000000 3.094889 2.219178 1.104675 2.771099 2.237319 2.751931 4.231932 3.095926 1.789949 0.000000 4.140269 2.228081 2.767755 1.106299 2.230952 2.763258 3.300577 3.100667 3.838889 2.935950 0.000000 4.644315 2.302436 3.138646 1.102689 2.297456 3.345420 3.531514 2.512129 3.930585 3.842936 1.794844 0.000000 5.192732 3.136328 2.293672 2.291666 1.102393 4.286996 5.343444 3.824202 3.002115 2.530333 2.517584 3.000289 0.000000 5.074138 2.779325 2.232657 2.230521 1.104423 4.277718 5.176738 2.921436 2.527218 3.114647 3.107877 2.525130 1.792675 0.000000 2.036364 2.165496 2.855016 2.872788 3.658744 1.106019 2.179893 3.082685 3.690232 2.540145 2.570962 3.715302 4.142973 4.587571 0.000000 2.812412 2.821913 4.337778 3.663226 4.884283 2.193823 1.107930 2.595530 4.826303 4.777298 3.959812 3.692973 5.800790 5.285170 3.105517 0.000000 2.708850 3.513701 4.834225 4.278216 5.518345 2.184776 1.103763 3.795910 5.482475 4.870821 4.125814 4.581767 6.224013 6.203166 2.516139 1.793726 0.000000 3.452433 2.836768 4.287161 2.986757 4.467585 2.193506 1.105853 3.168592 5.112588 4.532048 2.817568 3.035263 5.147019 5.090005 2.542008 1.787493 1.792743 0.000000 0.992220 2.681987 3.447691 4.217536 4.716767 2.024483 2.682464 2.568280 3.494377 3.676580 4.633923 4.772499 5.604239 5.162743 2.868486 2.589407 2.993291 3.708380 0.000000 C6H12O 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 88.06360000000001 AuxInfo=1/0/N:7,5,3,4,6,2,1/E:(3,4)/rA:19OCCCCCCHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s2;s6;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 4.6664126 1.7575341 1.3766940 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= 2211 NPrTT= 10914 LenC2= 2180 LenP2D= 8115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.82D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -310.416352001827 -310.466938251107 -0.050586249280 -310.602952584154 -0.136014333047 -310.606264685687 -0.003312101533 -310.609265821985 -0.003001136298 -310.609302863593 -0.000037041608 -310.609306818886 -0.000003955293 -310.609347695829 -0.000040876943 -310.609347762052 -0.000000066223 -310.609347769674 -0.000000007622 -310.609347781839 -0.000000012165 -310.609347782423 -0.000000000585 -310.609347782440 -0.000000000016 -310.609347782443 -0.000000000003 -310.609347782 14 3.089911403977e+02 -1.359090069479e+03 4.216399447523e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10951070. IVT= 46384 IEndB= 46384 NGot= 939524096 MDV= 929507368 LenX= 929507368 LenY= 929498091 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= 4465 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10949909. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.08D-15 1.67D-09 XBig12= 5.72D+01 1.81D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.08D-15 1.67D-09 XBig12= 3.07D+00 2.83D-01. 57 vectors produced by pass 2 Test12= 3.08D-15 1.67D-09 XBig12= 4.63D-03 1.01D-02. 57 vectors produced by pass 3 Test12= 3.08D-15 1.67D-09 XBig12= 6.51D-07 8.92D-05. 18 vectors produced by pass 4 Test12= 3.08D-15 1.67D-09 XBig12= 3.25D-11 7.85D-07. 3 vectors produced by pass 5 Test12= 3.08D-15 1.67D-09 XBig12= 1.11D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 249 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.287 0.201 66.638 1.355 -0.924 58.236 101.510 -4.199 104.218 2.083 -1.268 99.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT350.400S 2017-07-17T23:01:13.000+02:00 -18.74867 -9.94312 -9.89853 -9.89200 -9.88934 -9.88535 -9.88516 -0.91444 -0.76247 -0.67863 -0.59720 -0.58539 -0.53751 -0.48976 -0.43631 -0.42872 -0.39884 -0.38042 -0.35358 -0.34113 -0.33496 -0.31815 -0.30327 -0.28155 -0.26691 -0.26089 -0.25384 -0.20817 0.04284 0.06950 0.09403 0.09836 0.10689 0.12906 0.13020 0.13457 0.14512 0.15986 0.17285 0.17976 0.19327 0.19888 0.20575 0.23535 0.23898 0.25161 0.26366 0.27509 0.28050 0.29401 0.30578 0.31464 0.33706 0.35835 0.38002 0.39342 0.40230 0.42137 0.43578 0.46065 0.48745 0.50019 0.52129 0.54461 0.56394 0.67384 0.75141 0.81291 0.86115 0.88631 0.91094 0.95907 0.97550 0.99898 1.02529 1.05133 1.07582 1.08990 1.10929 1.12373 1.12926 1.15444 1.21727 1.29098 1.34009 1.49452 1.66422 22.45706 22.55943 22.59712 22.61564 22.65397 22.70160 41.50162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C H H H H H H H H H H H H -0.435000 -0.062911 -0.484777 -0.500200 -0.432532 -0.133570 -0.704873 0.225555 0.227660 0.224436 0.210592 0.229200 0.222409 0.210907 0.219174 0.198618 0.237828 0.225990 0.321493 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.113508 0.162644 -0.032681 -0.060408 0.000784 0.085604 -0.042437 0.00000 -2.37738846e-01 5.66744847e-01 5.05330402e-01 7.42869794e+01 2.01479784e-01 6.66378060e+01 1.35524907e+00 -9.23525314e-01 5.82357053e+01 -14.4918 -0.0004 0.0002 0.0009 17.5438 25.9956 87.4856 117.6282 164.8134 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 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 87.3290 117.5640 164.8013 233.0735 286.1402 316.5432 336.8880 437.0082 475.6732 634.8958 755.8010 780.5890 842.4201 874.1212 927.0096 938.7965 957.5406 978.9185 1015.8500 1037.5556 1066.7386 1108.6016 1175.1984 1177.1904 1193.9375 1215.3632 1234.0415 1239.3797 1248.9227 1258.0230 1297.5111 1357.6626 1370.5448 1381.8464 1455.4283 1462.1726 1467.6402 1470.7863 1479.9832 2967.3979 2971.0708 3000.5191 3013.3798 3020.5496 3024.7734 3065.0723 3071.6751 3082.1129 3089.9409 3100.9422 3540.1415 2.8691 1.9643 2.8596 1.0752 1.1411 2.8097 2.0357 3.3852 2.9156 1.8286 1.4743 1.2058 2.5690 2.2949 1.7907 2.1125 1.5715 1.4929 2.5310 1.7466 2.5881 2.2619 1.6151 1.4154 1.4054 1.1536 1.4360 1.3879 1.4164 1.5480 1.3312 1.6058 1.1605 1.2261 1.0862 1.0832 1.0541 1.0505 1.1289 1.0778 1.0433 1.0594 1.0576 1.0674 1.0846 1.0977 1.1051 1.1064 1.0994 1.1066 1.0658 0.0129 0.0160 0.0458 0.0344 0.0550 0.1659 0.1361 0.3809 0.3887 0.4343 0.4962 0.4329 1.0742 1.0331 0.9066 1.0970 0.8490 0.8429 1.5388 1.1078 1.7352 1.6378 1.3142 1.1557 1.1804 1.0040 1.2884 1.2561 1.3017 1.4434 1.3204 1.7439 1.2844 1.3794 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