Gaussian 09 GINC-KIMIK2070 CBGUSER 000137031 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 60.0535 0 1 AuxInfo=1/0/N:5,2,4,1,3/CRV:3.3,5.3/rA:13CCC3C3CHHHHHHHH/rB:s1;s1;s2s3;s3;s1;s1;s2;s2;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5224.inp" -scrdir="/scratch/" chk=000137031.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137031 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 3 3 4 5 5 5 2 3 6 7 4 8 9 4 5 10 11 12 13 1.5677 1.5266 1.093 1.093 1.5226 1.0939 1.0939 1.3478 1.467 1.0592 1.1012 1.0986 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 1 4 4 8 1 1 4 2 2 3 3 3 3 11 11 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 3 6 7 6 7 7 4 8 9 8 9 9 4 5 5 3 10 10 11 12 13 12 13 13 85.4934 115.2029 115.2048 115.4241 115.4265 108.7804 86.2379 114.9717 114.9742 115.2833 115.2853 108.849 94.398 129.282 136.3201 93.8707 129.3286 136.8007 111.3796 112.2248 111.3917 107.3392 106.882 107.3452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 6 7 7 7 2 2 6 6 7 7 1 1 8 8 9 9 1 1 5 5 1 1 1 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 4 8 9 4 8 9 4 8 9 4 5 4 5 4 5 3 10 3 10 3 10 2 10 2 10 11 12 13 11 12 13 -0.004 -116.2057 116.2003 -116.0352 127.7631 0.1692 116.0302 -0.1716 -127.7655 0.0045 -179.9927 115.8205 -64.1768 -115.814 64.1888 0.0045 179.9954 115.9073 -64.1018 -115.9014 64.0895 -0.0046 -179.9943 179.9923 0.0026 119.9875 -0.3902 -120.7841 -60.0085 179.6138 59.2199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 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 13 13 13 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= 1081 NPrTT= 5382 LenC2= 1077 LenP2D= 4302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.10D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00565 0.01090 0.01189 0.01579 0.03704 0.04898 0.04906 0.05331 0.07179 0.07219 0.07399 0.07427 0.07594 0.07886 0.09923 0.16000 0.16031 0.16855 0.23321 0.24911 0.25621 0.27843 0.30103 0.33555 0.33569 0.33899 0.34362 0.34380 0.34464 0.34714 0.37330 0.39566 0.51864 RFO step: Lambda=-3.99239001D-07. 1 2 0.00090831 0.00000070 0.00000067 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.00045 2.91424 2.09051 2.09050 2.90474 2.08908 2.08908 2.59211 2.84596 2.06777 2.09135 2.08661 2.09122 1.50476 2.00308 2.00307 2.01740 2.01719 1.89742 1.49635 1.99916 1.99915 2.02387 2.02384 1.89872 1.63252 2.28363 2.36703 1.64956 2.30378 2.32985 1.94757 1.93738 1.94774 1.87984 1.86752 1.88028 0.00003 -2.03584 2.03586 -2.03327 2.21405 0.00257 2.03309 -0.00278 -2.21426 -0.00003 -3.14122 2.01953 -1.12167 -2.01955 1.12244 -0.00003 -3.14148 2.01190 -1.12955 -2.01194 1.12979 0.00003 3.14148 3.14119 -0.00055 2.08700 -0.01004 -2.10775 -1.05403 3.13212 1.03441 0.00000 0.00000 -0.00008 -0.00008 -0.00001 -0.00006 -0.00006 0.00001 -0.00001 -0.00019 -0.00003 -0.00006 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00016 -0.00019 -0.00003 0.00006 -0.00003 0.00000 0.00017 0.00000 -0.00009 -0.00001 -0.00009 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00010 -0.00009 -0.00009 -0.00010 -0.00004 -0.00004 -0.00004 0.00019 -0.00014 -0.00010 -0.00007 -0.00010 0.00011 -0.00003 -0.00003 -0.00003 -0.00004 0.00003 -0.00014 0.00000 -0.00001 0.00005 0.00005 0.00002 -0.00013 0.00034 -0.00021 0.00016 0.00052 -0.00068 -0.00017 0.00007 -0.00017 0.00005 0.00017 0.00006 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00008 -0.00007 0.00006 0.00008 0.00001 0.00000 0.00000 -0.00001 -0.00013 -0.00013 -0.00014 -0.00012 -0.00012 -0.00013 -0.00003 0.00013 -0.00014 -0.00014 -0.00005 -0.00015 -0.00014 0.00006 -0.00013 -0.00033 -0.00001 -0.00011 -0.00002 -0.00031 -0.00001 0.00004 0.00018 0.00019 -0.00010 0.00035 0.00005 0.00009 -0.00005 -0.00001 -0.00028 0.00030 0.00053 -0.00082 -0.00033 0.00030 0.00003 0.00003 0.00099 0.00004 -0.00052 -0.00014 -0.00047 -0.00023 -0.00034 -0.00006 -0.00028 -0.00039 -0.00011 -0.00016 -0.00028 0.00000 0.00026 0.00022 0.00012 0.00008 0.00034 0.00030 0.00026 0.00008 0.00048 0.00029 -0.00001 -0.00019 -0.00027 -0.00008 -0.00022 -0.00003 -0.00122 -0.00125 -0.00136 -0.00128 -0.00131 -0.00142 0.00001 0.00003 -0.00023 -0.00022 -0.00015 -0.00019 -0.00018 0.00002 0.00006 -0.00048 -0.00011 -0.00018 -0.00012 -0.00021 -0.00003 0.00001 0.00014 0.00015 -0.00007 0.00021 0.00004 0.00008 0.00000 0.00004 -0.00026 0.00017 0.00086 -0.00103 -0.00017 0.00082 -0.00065 -0.00014 0.00106 -0.00013 -0.00047 0.00003 -0.00041 -0.00022 -0.00032 -0.00007 -0.00028 -0.00038 -0.00012 -0.00015 -0.00025 0.00000 0.00025 0.00022 0.00013 0.00010 0.00032 0.00029 0.00025 0.00008 0.00040 0.00023 0.00005 -0.00012 -0.00026 -0.00008 -0.00022 -0.00005 -0.00135 -0.00139 -0.00150 -0.00140 -0.00143 -0.00154 3.00046 2.91427 2.09028 2.09028 2.90459 2.08889 2.08890 2.59213 2.84603 2.06729 2.09124 2.08643 2.09110 1.50455 2.00305 2.00308 2.01754 2.01734 1.89735 1.49655 1.99920 1.99922 2.02387 2.02388 1.89846 1.63268 2.28450 2.36600 1.64940 2.30459 2.32919 1.94743 1.93844 1.94761 1.87938 1.86755 1.87987 -0.00019 -2.03616 2.03580 -2.03354 2.21367 0.00244 2.03293 -0.00303 -2.21426 0.00022 -3.14101 2.01966 -1.12157 -2.01923 1.12273 0.00022 -3.14140 2.01230 -1.12932 -2.01189 1.12968 -0.00022 3.14140 3.14097 -0.00060 2.08565 -0.01143 -2.10925 -1.05542 3.13069 1.03287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000052 0.003096 0.000908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.975978e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 3 3 4 5 5 5 2 3 6 7 4 8 9 4 5 10 11 12 13 1.5878 1.5421 1.1062 1.1062 1.5371 1.1055 1.1055 1.3717 1.506 1.0942 1.1067 1.1042 1.1066 -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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 3 3 6 1 1 1 4 4 8 1 1 4 2 2 3 3 3 3 11 11 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 3 6 7 6 7 7 4 8 9 8 9 9 4 5 5 3 10 10 11 12 13 12 13 13 86.2163 114.7681 114.7677 115.5885 115.5764 108.7142 85.7343 114.5434 114.5426 115.959 115.9576 108.7887 93.5364 130.8426 135.6211 94.513 131.9966 133.4903 111.5877 111.0035 111.5975 107.7071 107.0012 107.7321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 3 3 6 6 6 7 7 7 2 2 6 6 7 7 1 1 8 8 9 9 1 1 5 5 1 1 1 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 4 8 9 4 8 9 4 8 9 4 5 4 5 4 5 3 10 3 10 3 10 2 10 2 10 11 12 13 11 12 0.0016 -116.6448 116.6463 -116.4976 126.856 0.1471 116.4872 -0.1591 -126.868 -0.0018 -179.9789 115.7104 -64.2667 -115.7116 64.3113 -0.0018 -179.9936 115.2732 -64.7185 -115.2757 64.7325 0.0018 179.9934 179.9771 -0.0313 119.5761 -0.5754 -120.7652 -60.3912 179.4572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 60.0535 AuxInfo=1/0/N:5,2,4,1,3/CRV:3.3,5.3/rA:13CCC3C3CHHHHHHHH/rB:s1;s1;s2s3;s3;s1;s1;s2;s2;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.567694 0.000000 1.526554 2.100463 0.000000 2.112492 1.522559 1.347848 0.000000 2.705206 3.566529 1.466983 2.613177 0.000000 1.093039 2.260916 2.226610 2.888375 3.136989 0.000000 1.093032 2.260934 2.226633 2.888342 3.137088 1.777278 0.000000 2.258845 1.093939 2.877282 2.222074 4.295866 3.063917 2.495000 0.000000 2.258872 1.093936 2.877252 2.222095 4.295774 2.495010 3.063964 1.779507 0.000000 3.170812 2.341863 2.240563 1.059222 3.193949 3.909259 3.909255 2.832503 2.832474 0.000000 3.419881 4.110214 2.131283 3.007885 1.101164 3.641763 4.052159 4.971510 4.642645 3.373722 0.000000 2.853795 4.085720 2.139643 3.458048 1.098582 3.058891 3.055022 4.790749 4.793210 4.186857 1.772147 0.000000 3.424249 4.110761 2.131414 3.004291 1.101141 4.056066 3.649849 4.644673 4.970607 3.366734 1.768988 1.772197 0.000000 11.6153089 4.2775734 3.3220806 -0.78005 -0.66009 -0.58097 -0.55115 -0.45081 -0.41307 -0.40674 -0.37730 -0.35782 -0.30832 -0.30383 -0.28247 -0.26153 -0.19733 -0.00343 0.07961 0.10111 0.12147 0.13297 0.15281 0.16475 0.17519 0.17829 0.19473 0.20514 0.22383 0.24601 0.25997 0.26508 0.28612 0.29861 0.32110 0.34244 0.35759 0.37064 0.40957 0.44033 0.44896 0.46311 0.47075 0.53185 0.57851 0.66951 0.76363 0.89254 0.92074 0.94742 0.98234 1.05287 1.07085 1.08777 1.09318 1.21623 1.22489 1.24540 1.38843 22.38219 22.56635 22.60657 22.65373 22.76494 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 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 -9.89532 -9.88484 -9.88434 -9.88227 -9.87732 -0.78005 -0.66009 -0.58097 -0.55115 -0.45081 -0.41307 -0.40674 -0.37730 -0.35782 -0.30832 -0.30383 -0.28247 -0.26153 -0.19733 -0.00343 0.07961 0.10111 0.12147 0.13297 0.15281 0.16475 0.17519 0.17829 0.19473 0.20514 0.22383 0.24601 0.25997 0.26508 0.28612 0.29861 0.32110 0.34244 0.35759 0.37064 0.40957 0.44033 0.44896 0.46311 0.47075 0.53185 0.57851 0.66951 0.76363 0.89254 0.92074 0.94742 0.98234 1.05287 1.07085 1.08777 1.09318 1.21623 1.22489 1.24540 1.38843 22.38219 22.56635 22.60657 22.65373 22.76494 0.00260 0.59940 -0.03479 0.00131 0.00016 -0.06423 0.02080 -0.09312 0.02867 -0.03663 -0.01182 0.00001 -0.00788 0.00001 0.00002 0.00811 0.01506 0.01392 0.00000 0.00001 -0.00356 -0.07087 0.02443 -0.02343 0.03472 0.00008 0.00306 0.01552 0.00081 0.00006 -0.00562 0.00002 0.01251 0.00038 0.00012 0.01422 0.00001 -0.01103 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0.07635 -0.09191 -0.02249 0.17440 -0.05441 -0.25776 0.09985 0.23160 -0.01879 -0.02342 -1.05853 -0.02658 0.55541 -0.05500 -0.75548 0.33870 0.18992 0.01891 -0.00209 -0.00041 0.00719 0.00259 0.00054 0.00035 0.00035 0.00334 0.00106 -0.01731 0.01712 0.00591 0.02835 0.03015 0.03857 0.02954 0.06197 0.14122 -0.03858 -0.06705 0.02095 -0.06216 -0.08355 0.26956 0.25262 -0.43546 -0.27996 -0.86105 -0.02993 -1.03198 -0.51617 -1.07896 0.65842 -1.41118 -0.05409 -0.00381 -0.25610 0.13652 0.41841 0.05193 0.26819 -0.45790 -0.12319 0.53967 -0.20526 -0.45786 0.05517 0.21262 0.13305 -0.70147 -0.44490 0.58916 -0.10962 1.22230 -0.64951 -0.79114 0.32811 0.21352 1.93541 0.00527 -0.98190 0.23374 0.62001 -0.46060 0.10218 -0.09535 0.02564 -0.02538 -0.10852 0.03398 1 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.17429 0.81424 0.73079 0.64773 0.84495 0.89345 0.92991 0.11327 0.14328 0.25568 1.17430 0.81429 0.73326 0.60231 0.89271 0.83883 0.93164 0.11983 0.09567 0.24068 1.17448 0.81409 0.76353 0.32862 0.90297 0.89116 0.76329 -0.10229 -0.07727 0.21678 1.17442 0.81413 0.75453 0.50035 0.87503 0.94356 0.78674 0.06546 0.23133 0.23935 1.17416 0.81432 0.72601 0.70288 0.89665 0.93287 0.92740 0.15173 0.25246 0.22420 0.51702 0.25663 0.51702 0.25659 0.51716 0.26549 0.51716 0.26548 0.53038 0.20099 0.50820 0.25817 0.51187 0.25740 0.50823 0.25815 0.3336 -0.2484 -0.0010 0.4160 -30.0483 -30.3386 -31.8775 -0.1239 -0.0011 0.0006 0.7065 0.4162 -1.1228 -0.1239 -0.0011 0.0006 -1.3390 3.9531 -0.0156 -0.1695 1.4695 0.0016 -1.4162 -0.9058 0.0197 0.0020 -374.7586 -142.9488 -53.4852 0.7685 0.0139 -1.7009 -0.0311 -0.0233 -0.0331 -88.4839 -65.6873 -34.0215 -0.0109 0.0358 2.8085 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:5,2,4,1,3/CRV:3.3,5.3/rA:13CCC3C3CHHHHHHHH/rB:s1;s1;s2s3;s3;s1;s1;s2;s2;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.587772 0.000000 1.542147 2.139176 0.000000 2.126192 1.537121 1.371685 0.000000 2.772015 3.644941 1.506020 2.665065 0.000000 1.106250 2.283976 2.252924 2.912762 3.214898 0.000000 1.106243 2.283966 2.252774 2.912669 3.214961 1.798015 0.000000 2.280648 1.105495 2.924183 2.252222 4.381749 3.087763 2.510426 0.000000 2.280638 1.105494 2.924190 2.252205 4.381584 2.510422 3.087800 1.797630 0.000000 3.220408 2.410558 2.268214 1.094218 3.211656 3.967936 3.967791 2.922109 2.922150 0.000000 3.484498 4.186813 2.172396 3.062127 1.106693 3.718466 4.128613 5.057126 4.728157 3.385735 0.000000 2.913513 4.157396 2.163189 3.502518 1.104185 3.133271 3.127630 4.867535 4.871070 4.209735 1.785311 0.000000 3.490740 4.187400 2.172467 3.056775 1.106626 4.134290 3.730021 4.730963 5.055624 3.375036 1.779205 1.785541 0.000000 11.4259912 4.1033794 3.2049492 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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= 1081 NPrTT= 5382 LenC2= 1077 LenP2D= 4280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -194.850515220880 -194.898637039825 -0.048121818945 -194.988549618319 -0.089912578494 -194.988624458208 -0.000074839889 -194.988960665319 -0.000336207111 -194.988963457438 -0.000002792120 -194.988969412632 -0.000005955194 -194.988985238772 -0.000015826140 -194.988985261027 -0.000000022255 -194.988985270891 -0.000000009864 -194.988985273570 -0.000000002679 -194.988985274342 -0.000000000772 -194.988985274347 -0.000000000005 -194.988985274346 0.000000000001 -194.988985274 14 1.942429128348e+02 -7.861446266905e+02 2.299242666041e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364078. IVT= 32436 IEndB= 32436 NGot= 402653184 MDV= 400175383 LenX= 400175383 LenY= 400170586 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31260279e-01 -9.77402070e-02 -4.11371590e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000058137 0.000937095 -0.000032270 -0.007180525 0.002109994 0.000004797 0.004485126 -0.014127093 0.000037296 -0.017412628 -0.003854046 -0.000003132 0.020010534 0.001602154 0.000014994 -0.000453236 -0.004870226 -0.006682476 -0.000442042 -0.004871475 0.006679872 -0.005125128 -0.000762779 0.005763324 -0.005125664 -0.000755422 -0.005766941 0.005062119 0.024610507 0.000023281 0.002959611 0.001697552 -0.002615320 0.000331253 -0.003475276 0.000017775 0.002948718 0.001759013 0.002558800 0.024610507 0.007044236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -194.992600759519 -194.992612387631 -0.000011628112 -194.992612124975 0.000000262656 -194.992612593169 -0.000000468194 -194.992618011435 -0.000005418267 -194.992618035023 -0.000000023588 -194.992618029807 0.000000005216 -194.992618044464 -0.000000014656 -194.992618045221 -0.000000000758 -194.992618045228 -0.000000000006 -194.992618045229 -0.000000000001 -194.992618045 11 1.939140285424e+02 -7.808596530402e+02 2.274841529529e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3364078. IVT= 32436 IEndB= 32436 NGot= 402653184 MDV= 400175383 LenX= 400175383 LenY= 400170586 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -9.901356 -9.891428 -9.891123 -9.887913 -9.885329 -0.770597 -0.653781 -0.575973 -0.550999 -0.444382 -0.409639 -0.402215 -0.372878 -0.355950 -0.308164 -0.302982 -0.279506 -0.265771 -0.196772 -0.008749 0.077056 0.095293 0.115681 0.129626 0.146340 0.161128 0.173157 0.174427 0.195514 0.199334 0.218446 0.246859 0.253780 0.259063 0.278177 0.292005 0.321898 0.333715 0.355366 0.356686 0.399354 0.434967 0.439017 0.453041 0.471160 0.532139 0.566813 0.663639 0.735553 0.885697 0.916300 0.940916 0.976439 1.039803 1.065908 1.077771 1.086928 1.195079 1.203747 1.225956 1.380407 22.379750 22.560416 22.596397 22.636897 22.742126 15.957887 15.958319 15.958700 15.956543 15.956626 1.435960 1.379443 1.438086 1.427512 1.199386 1.237077 0.871724 1.004809 0.953252 1.035532 1.269808 1.352453 1.410754 1.153143 1.335958 1.019317 1.153999 1.039503 1.110145 1.138935 1.090147 1.061489 0.968854 0.781723 1.137196 1.398808 1.247574 0.918544 1.177702 1.697082 1.392961 1.075296 2.051719 1.657357 1.442781 2.039819 1.293117 2.213498 2.068720 1.117540 1.740382 2.392330 2.432819 3.383506 3.036911 3.012968 2.977191 3.055078 2.687249 2.531877 2.525443 2.580798 2.723773 2.609808 2.471056 2.710177 57.413254 57.404262 57.402178 57.386315 57.374788 1.939140285424D+02 PT114.200S Mon Oct 2 23:29:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C H H H H H H H H -0.547578 -0.443521 0.324628 -0.384903 -0.802671 0.226352 0.226384 0.217351 0.217355 0.268631 0.233630 0.230726 0.233615 0.00000 -0.77060 -0.65378 -0.57597 -0.55100 -0.44438 -0.40964 -0.40221 -0.37288 -0.35595 -0.30816 -0.30298 -0.27951 -0.26577 -0.19677 -0.00875 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0.35144 -0.69000 0.16437 -0.09106 0.02522 -0.02738 -0.11128 0.03212 -0.00016 -0.00016 -0.00019 -0.00026 -0.00012 0.01770 0.10607 0.03013 0.06555 0.01189 0.08936 0.00070 -0.20140 0.00247 -0.00010 0.18642 0.02022 -0.04248 -0.00097 0.00097 0.05445 0.07421 0.01049 -0.01732 -0.02576 -0.00108 0.10740 0.01979 -0.08521 -0.00112 -0.02944 -0.00034 0.02078 0.07684 -0.00073 -0.02431 -0.00020 0.04927 0.04724 0.01233 -0.13393 0.00037 -0.00799 -0.10387 -0.00051 -0.06555 0.00409 0.09017 -0.02890 -0.05559 0.34547 0.00902 -0.09957 0.07097 0.01681 -0.00413 -1.23955 0.00955 -0.37462 0.65247 0.21344 0.01618 0.00531 0.00412 0.00935 0.00091 -0.00028 0.00122 0.00086 0.00340 0.00048 -0.01711 0.02138 0.00909 0.01780 0.02861 0.03346 0.00044 -0.12653 0.00167 0.00016 0.15868 0.02811 -0.02990 -0.00145 0.00172 0.65188 0.13096 0.03453 -0.49209 0.02576 -0.01303 1.86496 0.03780 -1.14802 -0.02283 -0.23714 -0.00327 0.34374 0.48823 -0.00084 -0.18521 0.00194 0.31512 -0.66932 -0.19810 -0.57418 -0.00379 -0.70345 -0.34539 -0.01200 -0.81889 -0.49841 0.31174 0.12510 0.95083 -0.99444 -0.64431 0.37113 0.17538 -0.02616 0.00836 2.36573 -0.01321 0.26890 -0.47477 -0.04125 -0.07156 -0.02643 -0.05622 -0.12680 0.04208 -0.00026 -0.00004 -0.00011 -0.00025 -0.00017 0.01709 0.10629 0.01135 0.06759 0.02641 0.09144 0.05250 0.11013 0.21034 -0.03433 -0.06495 0.02774 0.06249 -0.08645 0.08720 -0.00199 -0.04752 -0.02504 -0.01176 -0.01761 -0.07701 -0.02110 -0.08096 0.04500 -0.08232 -0.01420 -0.04141 0.01152 -0.02295 0.01792 -0.03792 0.04297 0.01871 -0.01604 0.01586 -0.01097 -0.05508 -0.06483 -0.01935 0.07768 -0.08842 -0.04310 0.17500 -0.08028 -0.23884 0.13885 0.22001 -0.02041 -0.02126 -1.05124 -0.11714 0.52971 -0.07031 -0.53057 0.65772 0.14833 0.01842 -0.00216 0.00037 0.00695 0.00300 0.00049 0.00036 0.00026 0.00330 0.00105 -0.01661 0.01688 0.00740 0.02743 0.03098 0.03947 0.02875 0.06560 0.14465 -0.03769 -0.06423 0.02323 0.05883 -0.08012 0.25579 0.23683 -0.41112 -0.32012 -0.79678 -0.13881 -0.92841 -0.02566 -1.22009 0.64418 -1.45163 -0.13870 -0.11407 0.29227 -0.07831 0.40257 0.06418 0.25022 -0.23328 0.68274 0.08112 -0.12779 -0.46964 -0.05618 -0.22356 0.02677 -0.60398 -0.44651 0.47331 -0.18352 1.10968 -0.85420 -0.75660 0.30538 0.19461 1.90922 0.16802 -0.97141 0.23472 0.36691 -0.68318 0.16090 -0.09100 0.02440 -0.02738 -0.11155 0.03254 1 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.17434 0.81425 0.72960 0.66207 0.83268 0.88642 0.92299 0.11362 0.14510 0.25277 1.17434 0.81431 0.73253 0.61482 0.88594 0.82900 0.92557 0.12072 0.10235 0.23476 1.17455 0.81413 0.76289 0.36516 0.88791 0.88065 0.75435 -0.09962 -0.06907 0.22031 1.17449 0.81416 0.75412 0.52398 0.86309 0.92583 0.77862 0.06359 0.21829 0.24820 1.17420 0.81435 0.72461 0.71605 0.87899 0.92918 0.92406 0.15655 0.24743 0.22542 0.51190 0.26678 0.51190 0.26676 0.51229 0.27329 0.51229 0.27329 0.51557 0.23598 0.50625 0.26034 0.50956 0.26248 0.50630 0.26031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C H H H H H H H H -0.533852 -0.434354 0.308733 -0.364374 -0.790846 0.221319 0.221338 0.214419 0.214416 0.248448 0.233401 0.227967 0.233383 0.00000 1.32779808e-01 -1.12103999e-01 -5.74931260e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3375 -0.2849 -0.0015 0.4417 -29.8556 -30.4865 -32.0959 0.0776 -0.0016 0.0021 0.9571 0.3262 -1.2832 0.0776 -0.0016 0.0021 -0.9059 4.0123 -0.0320 0.2449 1.3743 -0.0017 -1.3778 -0.9853 0.0287 0.0039 -387.7965 -145.9552 -54.4059 0.4527 0.0044 -1.9614 -0.0515 -0.0419 -0.0601 -91.8875 -67.9614 -34.7166 -0.0201 0.0508 2.7361 0 -194.992618 5.617E-9 7.53E-5 0.7115549,0.2424856,-0.9540405,0.0576588,-0.0012125,0.001527 C01 [X(C5H8)] 0.1327798 -0.112104 -0.0005749 @ -0.000038112 -0.000065704 -0.000015264 0.000039898 -0.000022547 -0.000009069 -0.000030605 -0.000146938 -0.000007449 -0.000014494 0.000288104 0.000028928 -0.000134972 0.000045560 0.000009219 -0.000005921 0.000036709 0.000072884 -0.000004278 0.000035352 -0.000071155 0.000014151 0.000007877 -0.000066069 0.000010909 0.000007772 0.000065428 0.000032529 -0.000194083 0.000002557 0.000014727 -0.000057093 0.000008331 0.000102871 0.000094418 0.000010988 0.000013297 -0.000029427 -0.000029330 60.0535 AuxInfo=1/0/N:5,2,4,1,3/CRV:3.3,5.3/rA:13CCC3C3CHHHHHHHH/rB:s1;s1;s2s3;s3;s1;s1;s2;s2;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000137031 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 60.0535 0 1 AuxInfo=1/0/N:5,2,4,1,3/CRV:3.3,5.3/rA:13CCC3C3CHHHHHHHH/rB:s1;s1;s2s3;s3;s1;s1;s2;s2;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5541.inp" -scrdir="/scratch/" chk=000137031-Freq.chk nprocshared=4 mem=3GB #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 000137031 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 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 (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| 0.000288 0.000075 0.016019 0.005257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.070254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 164.4688401355 66 152 66 19 19 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:5,2,4,1,3/CRV:3.3,5.3/rA:13CCC3C3CHHHHHHHH/rB:s1;s1;s2s3;s3;s1;s1;s2;s2;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 1.587772 0.000000 1.542147 2.139176 0.000000 2.126193 1.537122 1.371685 0.000000 2.772015 3.644942 1.506020 2.665066 0.000000 1.106249 2.283975 2.252923 2.912763 3.214898 0.000000 1.106244 2.283966 2.252774 2.912669 3.214961 1.798015 0.000000 2.280649 1.105495 2.924183 2.252222 4.381749 3.087763 2.510427 0.000000 2.280638 1.105493 2.924189 2.252205 4.381584 2.510421 3.087800 1.797629 0.000000 3.220408 2.410559 2.268214 1.094217 3.211657 3.967936 3.967792 2.922109 2.922150 0.000000 3.484498 4.186813 2.172396 3.062128 1.106693 3.718466 4.128613 5.057126 4.728157 3.385736 0.000000 2.913512 4.157396 2.163189 3.502518 1.104186 3.133270 3.127629 4.867535 4.871070 4.209736 1.785311 0.000000 3.490739 4.187400 2.172466 3.056775 1.106625 4.134289 3.730021 4.730963 5.055623 3.375036 1.779205 1.785541 0.000000 C5H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:5,2,4,1,3/CRV:3.3,5.3/rA:13CCC3C3CHHHHHHHH/rB:s1;s1;s2s3;s3;s1;s1;s2;s2;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 11.4259882 4.1033787 3.2049485 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= 1081 NPrTT= 5382 LenC2= 1077 LenP2D= 4280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T EigKep= 3.07D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 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= 66 66 66 66 66 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -194.865856666454 -194.909433219750 -0.043576553296 -194.992082168385 -0.082648948635 -194.991586950312 0.000495218073 -194.992531745047 -0.000944794734 -194.992610453105 -0.000078708058 -194.992612292690 -0.000001839585 -194.992617835501 -0.000005542811 -194.992617857494 -0.000000021993 -194.992617869667 -0.000000012173 -194.992617872431 -0.000000002765 -194.992617872780 -0.000000000349 -194.992617872786 -0.000000000006 -194.992617872786 0.000000000000 -194.992617873 14 1.939140281568e+02 -7.808596232122e+02 2.274841370471e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3364190. IVT= 32548 IEndB= 32548 NGot= 402653184 MDV= 400175271 LenX= 400175271 LenY= 400170474 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= 2211 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3343291. 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= 2211 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.13D-15 2.38D-09 XBig12= 7.59D+01 6.03D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.13D-15 2.38D-09 XBig12= 2.07D+01 1.43D+00. 39 vectors produced by pass 2 Test12= 2.13D-15 2.38D-09 XBig12= 7.96D-02 6.97D-02. 38 vectors produced by pass 3 Test12= 2.13D-15 2.38D-09 XBig12= 1.35D-05 6.80D-04. 13 vectors produced by pass 4 Test12= 2.13D-15 2.38D-09 XBig12= 9.13D-10 6.25D-06. 2 vectors produced by pass 5 Test12= 2.13D-15 2.38D-09 XBig12= 6.33D-14 3.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 170 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.147 3.719 53.729 0.011 0.003 37.225 98.209 17.220 94.595 0.026 0.011 57.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT116.700S Mon Oct 2 23:30:16 2017 -9.90136 -9.89143 -9.89112 -9.88791 -9.88533 -0.77060 -0.65378 -0.57597 -0.55100 -0.44438 -0.40964 -0.40221 -0.37288 -0.35595 -0.30816 -0.30298 -0.27951 -0.26577 -0.19677 -0.00875 0.07706 0.09529 0.11568 0.12963 0.14634 0.16113 0.17316 0.17443 0.19551 0.19933 0.21845 0.24686 0.25378 0.25906 0.27818 0.29201 0.32190 0.33371 0.35537 0.35669 0.39935 0.43497 0.43902 0.45304 0.47116 0.53214 0.56681 0.66364 0.73555 0.88570 0.91630 0.94092 0.97644 1.03980 1.06591 1.07777 1.08693 1.19508 1.20375 1.22596 1.38041 22.37975 22.56042 22.59640 22.63690 22.74213 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C H H H H H H H H -0.533853 -0.434355 0.308734 -0.364374 -0.790845 0.221320 0.221338 0.214419 0.214417 0.248448 0.233402 0.227967 0.233383 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 C C C C C -0.091195 -0.005519 0.308734 -0.115926 -0.096094 0.00000 1.32955727e-01 1.11898166e-01 4.35121811e-04 6.21471330e+01 3.71910397e+00 5.37286884e+01 1.12810012e-02 2.94180284e-03 3.72245990e+01 -148.6059 -14.0303 -0.0010 -0.0009 -0.0006 14.7212 18.3363 214.9008 322.0298 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 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 -148.5772 214.8983 322.0290 396.6874 642.4172 731.8812 855.9614 871.9198 902.9130 960.7724 971.9177 984.8234 1031.4480 1074.0202 1131.1539 1169.6703 1197.9812 1218.1593 1270.6185 1386.1410 1439.5384 1455.6800 1469.1485 1469.8900 1643.7688 2972.7232 2988.3549 3000.0827 3046.4680 3051.4144 3066.3420 3079.4731 3154.4334 1.0581 1.9291 2.4309 1.9203 3.6892 1.1615 1.1592 2.8626 2.3484 1.7949 1.2492 2.1033 1.6144 1.3679 1.1906 1.5936 1.5780 1.8144 2.9381 1.2203 1.0847 1.1241 1.0462 1.0687 6.7372 1.0372 1.0557 1.0604 1.1061 1.0977 1.1053 1.0982 1.1019 0.0138 0.0525 0.1485 0.1780 0.8970 0.3666 0.5004 1.2822 1.1280 0.9762 0.6953 1.2019 1.0120 0.9297 0.8976 1.2846 1.3343 1.5863 2.7948 1.3814 1.3244 1.4034 1.3304 1.3605 10.7253 5.4003 5.5548 5.6230 6.0485 6.0219 6.1233 6.1363 6.4600 0.2144 3.7592 1.5903 14.0662 0.3793 27.6897 12.5746 8.2592 5.5574 4.3874 6.2186 0.9733 3.7567 0.0008 0.4812 6.4406 9.8042 0.0074 26.0366 11.2515 4.0625 3.1632 13.0000 9.6642 12.4516 28.6314 54.7915 61.0727 0.1664 20.7375 75.6135 22.0067 21.7145 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 0.03 0.06 -0.01 0.04 0.01 0.01 -0.04 0.01 0.00 0.00 -0.11 -0.04 0.50 0.29 0.00 -0.01 -0.55 0.04 -0.49 0.30 0.00 0.00 0.10 0.00 0.00 -0.16 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