Gaussian 09 GINC-KIMIK2020 CBGUSER 000140734 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 96.0856 0 1 AuxInfo=1/0/N:1,2,3,4,5,8,6,7/E:(1,2,3,4)(5,6)(7,8)/rA:16CCCCCCCCHHHHHHHH/rB:s1;;s3;s1s2;s1s3;s2s4s6;s3s4s5;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21623.inp" -scrdir="/scratch/" chk=000140734.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 000140734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 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 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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 2 5 6 9 5 7 10 4 6 8 11 7 8 12 8 13 7 14 15 16 1.468 1.5474 1.4995 1.071 1.5475 1.4996 1.071 1.4679 1.4994 1.5475 1.071 1.4995 1.5476 1.0709 1.6427 1.072 1.6056 1.0876 1.0875 1.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 6 1 1 5 5 7 4 4 6 6 8 3 3 7 7 8 1 1 2 2 8 1 1 1 3 3 7 2 2 2 4 4 6 3 3 4 4 5 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 6 9 6 9 9 7 10 7 10 10 6 11 8 11 11 7 12 8 12 12 8 13 8 13 13 3 7 14 7 14 14 4 6 15 6 15 15 5 16 5 16 16 92.6289 120.6611 108.3438 129.1386 121.6268 92.6304 120.6636 108.3414 129.1433 121.6247 92.6355 120.6674 108.3483 121.6236 129.1343 92.6281 120.6686 108.3412 121.6272 129.1394 104.5771 122.6948 104.5763 122.6882 125.5437 107.6954 87.3736 122.9972 87.3676 122.9983 117.0668 107.7007 87.3672 122.9957 87.3689 122.9988 117.0646 104.5721 122.6922 104.579 122.6924 125.5459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 6 6 9 9 6 6 9 9 2 2 2 5 5 5 9 9 9 7 7 10 10 1 1 1 5 5 5 10 10 10 6 6 11 11 4 4 4 8 8 8 11 11 11 6 6 11 11 3 3 3 8 8 8 12 12 12 7 7 12 12 1 1 1 2 2 2 13 13 13 1 1 1 3 3 3 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 10 7 10 8 13 8 13 3 7 14 3 7 14 3 7 14 8 13 8 13 4 6 15 4 6 15 4 6 15 7 12 7 12 1 7 14 1 7 14 1 7 14 5 16 5 16 2 6 15 2 6 15 2 6 15 5 16 5 16 3 4 16 3 4 16 3 4 16 2 4 15 2 4 15 2 4 15 0.0028 -129.6005 129.6064 0.0031 15.1614 166.8839 -153.9832 -2.2607 -86.3966 -0.0026 120.883 -25.4077 60.9862 -178.1281 144.7142 -128.8918 -8.0061 -15.1617 -166.8713 153.9834 2.2738 86.3903 -0.0026 -120.8805 25.406 -60.987 178.1352 -144.7173 128.8898 8.012 -0.0033 129.6042 -129.6113 -0.0038 86.4014 0.003 -120.8786 25.4073 -60.991 178.1273 -144.6977 128.904 8.0223 -15.1601 -166.8735 153.9661 2.2528 -86.3886 0.003 120.8831 -25.4019 60.9898 -178.1301 144.7129 -128.8954 -8.0153 15.1543 166.8807 -153.9824 -2.2559 -0.0018 -58.6892 150.6476 58.6926 0.0051 -150.658 -150.6625 150.65 -0.0131 0.0026 -107.8639 126.0671 107.8635 -0.003 -126.072 -126.0681 126.0654 -0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2075 LenP2D= 8282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.41D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01115 0.01161 0.01551 0.01582 0.01853 0.01966 0.02034 0.02576 0.02652 0.03230 0.03728 0.05567 0.06755 0.06918 0.07374 0.08227 0.09853 0.10454 0.10795 0.10796 0.11469 0.13251 0.15073 0.17249 0.17702 0.20186 0.21061 0.21636 0.27427 0.27512 0.29205 0.29687 0.31475 0.31934 0.35097 0.35166 0.36977 0.36985 0.37100 0.37106 0.37111 0.38187 RFO step: Lambda=-2.26693040D-06. 1 2 3 0.00098796 0.00000221 0.00000000 0.00000701 0.00000655 0.00000655 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 D78 2.94695 2.92069 2.96310 2.06342 2.92068 2.96310 2.06342 2.94695 2.96310 2.92069 2.06342 2.96310 2.92069 2.06342 2.89548 2.06336 3.01148 2.07229 2.07229 2.06336 1.58169 2.27971 1.75800 2.17963 2.24341 1.58168 2.27971 1.75800 2.17962 2.24341 1.58168 2.27970 1.75800 2.24341 2.17963 1.58169 2.27970 1.75800 2.24341 2.17963 1.91319 2.10035 1.91318 2.10035 2.11726 1.92114 1.55991 2.08935 1.55991 2.08936 2.11565 1.92114 1.55991 2.08936 1.55991 2.08936 2.11565 1.91318 2.10035 1.91319 2.10035 2.11726 0.00000 -2.55021 2.55021 0.00000 0.30779 2.89054 -2.39455 0.18821 -1.55522 0.00000 2.20256 -0.52128 1.03395 -3.04668 2.15803 -2.56993 -0.36737 -0.30780 -2.89055 2.39453 -0.18821 1.55522 0.00000 -2.20255 0.52128 -1.03394 3.04669 -2.15803 2.56994 0.36738 -0.00001 2.55020 -2.55021 0.00000 1.55523 0.00001 -2.20256 0.52129 -1.03393 3.04669 -2.15803 2.56993 0.36737 -0.30781 -2.89055 2.39454 -0.18820 -1.55521 0.00001 2.20256 -0.52127 1.03395 -3.04668 2.15804 -2.56992 -0.36737 0.30778 2.89054 -2.39455 0.18820 0.00001 -1.13038 2.57640 1.13041 0.00001 -2.57639 -2.57639 2.57640 0.00000 0.00000 -1.92132 2.18094 1.92131 -0.00001 -2.18094 -2.18094 2.18093 0.00000 0.00010 0.00008 -0.00015 0.00005 0.00008 -0.00015 0.00005 0.00010 -0.00015 0.00008 0.00005 -0.00015 0.00008 0.00005 -0.00044 0.00004 0.00029 0.00002 0.00002 0.00004 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00002 -0.00010 0.00002 -0.00010 0.00011 -0.00003 -0.00003 0.00005 -0.00003 0.00005 -0.00007 -0.00003 -0.00003 0.00005 -0.00003 0.00005 -0.00007 0.00002 -0.00010 0.00002 -0.00010 0.00011 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00005 0.00002 0.00005 0.00000 -0.00009 0.00005 0.00000 -0.00009 0.00008 0.00004 -0.00006 0.00002 -0.00005 0.00005 -0.00002 -0.00005 0.00000 0.00009 -0.00005 0.00000 0.00009 -0.00008 -0.00004 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00009 -0.00005 0.00000 0.00009 -0.00008 -0.00004 0.00006 0.00002 -0.00005 0.00005 -0.00002 0.00005 0.00000 -0.00009 0.00005 0.00000 -0.00009 0.00008 0.00004 -0.00006 -0.00002 0.00005 -0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00029 0.00027 -0.00113 0.00007 0.00027 -0.00112 0.00007 -0.00029 -0.00113 0.00027 0.00007 -0.00113 0.00027 0.00007 0.00013 -0.00010 0.00193 -0.00014 -0.00014 -0.00010 0.00038 -0.00032 -0.00043 0.00049 -0.00018 0.00038 -0.00032 -0.00043 0.00049 -0.00018 0.00038 -0.00031 -0.00043 -0.00018 0.00048 0.00038 -0.00032 -0.00043 -0.00018 0.00048 0.00005 -0.00127 0.00004 -0.00127 0.00159 0.00141 -0.00038 0.00067 -0.00038 0.00067 -0.00306 0.00141 -0.00038 0.00067 -0.00038 0.00067 -0.00306 0.00004 -0.00127 0.00005 -0.00128 0.00159 0.00000 0.00008 -0.00008 0.00000 -0.00077 0.00042 -0.00052 0.00067 0.00056 0.00000 -0.00373 0.00080 0.00024 -0.00349 0.00075 0.00019 -0.00354 0.00075 -0.00042 0.00051 -0.00067 -0.00056 0.00000 0.00373 -0.00080 -0.00024 0.00349 -0.00076 -0.00019 0.00354 -0.00001 -0.00008 0.00008 0.00000 -0.00055 0.00001 0.00374 -0.00079 -0.00023 0.00350 -0.00074 -0.00018 0.00355 0.00075 -0.00043 0.00049 -0.00068 0.00057 0.00001 -0.00373 0.00081 0.00025 -0.00349 0.00076 0.00019 -0.00354 -0.00078 0.00041 -0.00052 0.00067 0.00002 0.00024 0.00012 -0.00021 0.00002 -0.00010 -0.00010 0.00012 0.00000 0.00000 -0.00143 -0.00071 0.00142 -0.00001 0.00071 0.00071 -0.00072 0.00000 0.00030 0.00035 0.00013 0.00007 0.00036 0.00013 0.00007 0.00030 0.00013 0.00036 0.00007 0.00013 0.00036 0.00007 -0.00213 0.00018 0.00045 0.00017 0.00017 0.00018 0.00002 -0.00041 0.00039 -0.00032 0.00019 0.00003 -0.00040 0.00039 -0.00032 0.00019 0.00004 -0.00040 0.00038 0.00019 -0.00032 0.00002 -0.00040 0.00040 0.00019 -0.00032 0.00005 -0.00028 0.00008 -0.00029 0.00028 -0.00102 -0.00002 0.00086 -0.00003 0.00085 -0.00130 -0.00103 -0.00003 0.00085 -0.00002 0.00086 -0.00129 0.00009 -0.00029 0.00005 -0.00028 0.00028 0.00001 0.00014 -0.00012 0.00000 0.00027 0.00046 -0.00035 -0.00016 0.00001 -0.00001 -0.00127 0.00000 -0.00003 -0.00128 0.00047 0.00044 -0.00081 -0.00021 -0.00044 0.00040 0.00017 -0.00003 -0.00001 0.00124 0.00000 0.00001 0.00126 -0.00047 -0.00045 0.00080 0.00003 -0.00011 0.00014 0.00000 -0.00005 -0.00003 0.00123 -0.00003 -0.00001 0.00125 -0.00048 -0.00046 0.00080 -0.00019 -0.00043 0.00041 0.00017 -0.00001 -0.00003 -0.00127 -0.00003 -0.00005 -0.00130 0.00045 0.00043 -0.00081 0.00029 0.00048 -0.00034 -0.00015 -0.00006 -0.00006 -0.00003 -0.00005 -0.00006 -0.00003 -0.00003 -0.00003 -0.00001 0.00001 0.00104 0.00052 -0.00100 0.00003 -0.00049 -0.00050 0.00053 0.00000 0.00001 0.00063 -0.00099 0.00014 0.00063 -0.00100 0.00014 0.00000 -0.00100 0.00063 0.00014 -0.00099 0.00063 0.00014 -0.00200 0.00009 0.00239 0.00003 0.00003 0.00009 0.00040 -0.00072 -0.00003 0.00017 0.00004 0.00041 -0.00072 -0.00004 0.00017 0.00004 0.00041 -0.00072 -0.00004 0.00004 0.00017 0.00040 -0.00072 -0.00003 0.00004 0.00017 0.00010 -0.00156 0.00012 -0.00156 0.00187 0.00039 -0.00040 0.00152 -0.00041 0.00151 -0.00436 0.00038 -0.00041 0.00151 -0.00040 0.00152 -0.00435 0.00012 -0.00156 0.00009 -0.00155 0.00187 0.00001 0.00023 -0.00022 0.00000 -0.00050 0.00088 -0.00086 0.00052 0.00058 -0.00001 -0.00500 0.00080 0.00021 -0.00478 0.00123 0.00063 -0.00435 0.00054 -0.00086 0.00090 -0.00051 -0.00059 -0.00001 0.00498 -0.00081 -0.00023 0.00476 -0.00123 -0.00065 0.00434 0.00002 -0.00021 0.00023 0.00000 -0.00061 -0.00002 0.00497 -0.00083 -0.00024 0.00475 -0.00123 -0.00064 0.00435 0.00056 -0.00085 0.00089 -0.00052 0.00057 -0.00002 -0.00500 0.00078 0.00020 -0.00478 0.00121 0.00062 -0.00436 -0.00048 0.00089 -0.00085 0.00053 -0.00004 0.00018 0.00009 -0.00026 -0.00004 -0.00013 -0.00013 0.00009 -0.00001 0.00001 -0.00038 -0.00019 0.00041 0.00002 0.00021 0.00020 -0.00019 0.00000 2.94695 2.92131 2.96211 2.06356 2.92132 2.96211 2.06356 2.94695 2.96210 2.92132 2.06356 2.96211 2.92132 2.06356 2.89347 2.06344 3.01386 2.07232 2.07232 2.06344 1.58209 2.27898 1.75797 2.17980 2.24345 1.58209 2.27898 1.75796 2.17980 2.24345 1.58210 2.27898 1.75796 2.24345 2.17980 1.58209 2.27898 1.75797 2.24346 2.17979 1.91329 2.09879 1.91330 2.09879 2.11913 1.92153 1.55950 2.09087 1.55950 2.09087 2.11130 1.92152 1.55950 2.09087 1.55950 2.09087 2.11130 1.91330 2.09879 1.91328 2.09880 2.11913 0.00001 -2.54998 2.54999 0.00000 0.30729 2.89142 -2.39540 0.18872 -1.55464 -0.00001 2.19757 -0.52048 1.03415 -3.05146 2.15925 -2.56930 -0.37173 -0.30726 -2.89141 2.39543 -0.18872 1.55463 -0.00001 -2.19758 0.52047 -1.03417 3.05145 -2.15925 2.56929 0.37172 0.00001 2.54999 -2.54998 0.00000 1.55462 -0.00001 -2.19758 0.52046 -1.03418 3.05144 -2.15926 2.56929 0.37172 -0.30725 -2.89140 2.39543 -0.18872 -1.55465 -0.00001 2.19756 -0.52049 1.03415 -3.05147 2.15925 -2.56930 -0.37173 0.30730 2.89143 -2.39540 0.18872 -0.00003 -1.13020 2.57649 1.13015 -0.00003 -2.57652 -2.57652 2.57649 0.00000 0.00001 -1.92170 2.18074 1.92172 0.00001 -2.18073 -2.18073 2.18075 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000441 0.000070 0.006526 0.000988 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.945297e-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 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 2 5 6 9 5 7 10 4 6 8 11 7 8 12 8 13 7 14 15 16 1.5595 1.5456 1.568 1.0919 1.5456 1.568 1.0919 1.5595 1.568 1.5456 1.0919 1.568 1.5456 1.0919 1.5322 1.0919 1.5936 1.0966 1.0966 1.0919 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 5 5 6 1 1 5 5 7 4 4 6 6 8 3 3 7 7 8 1 1 2 2 8 1 1 1 3 3 7 2 2 2 4 4 6 3 3 4 4 5 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 6 9 6 9 9 7 10 7 10 10 6 11 8 11 11 7 12 8 12 12 8 13 8 13 13 3 7 14 7 14 14 4 6 15 6 15 15 5 16 5 16 16 90.624 130.6176 100.7258 124.8834 128.538 90.6239 130.6176 100.726 124.8833 128.538 90.6237 130.6171 100.726 128.5382 124.8834 90.624 130.6173 100.7258 128.538 124.8835 109.6176 120.3412 109.6172 120.3412 121.3099 110.0733 89.3761 119.7112 89.3763 119.7114 121.218 110.0735 89.3761 119.7115 89.376 119.7113 121.2177 109.617 120.3415 109.6175 120.3413 121.3099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001 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 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 6 6 9 9 6 6 9 9 2 2 2 5 5 5 9 9 9 7 7 10 10 1 1 1 5 5 5 10 10 10 6 6 11 11 4 4 4 8 8 8 11 11 11 6 6 11 11 3 3 3 8 8 8 12 12 12 7 7 12 12 1 1 1 2 2 2 13 13 13 1 1 1 3 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 7 10 8 13 8 13 3 7 14 3 7 14 3 7 14 8 13 8 13 4 6 15 4 6 15 4 6 15 7 12 7 12 1 7 14 1 7 14 1 7 14 5 16 5 16 2 6 15 2 6 15 2 6 15 5 16 5 16 3 4 16 3 4 16 3 4 16 2 4 15 2 4 15 2 4 -0.0002 -146.1165 146.1161 -0.0002 17.635 165.6159 -137.1973 10.7836 -89.1077 0.0002 126.1975 -29.8671 59.2408 -174.5619 123.6459 -147.2462 -21.0489 -17.6359 -165.6161 137.1965 -10.7837 89.1078 0.0002 -126.1969 29.8672 -59.2404 174.5625 -123.6458 147.2466 21.0495 -0.0004 146.1158 -146.1163 -0.0001 89.1081 0.0004 -126.1971 29.8676 -59.2401 174.5624 -123.6462 147.2461 21.0485 -17.6362 -165.6163 137.1971 -10.7831 -89.1072 0.0004 126.1974 -29.8667 59.241 -174.5621 123.6466 -147.2458 -21.0488 17.6347 165.6155 -137.1979 10.7829 0.0008 -64.7662 147.617 64.7678 0.0008 -147.616 -147.6161 147.617 0.0001 -0.0002 -110.0834 124.9584 110.0828 -0.0004 -124.9586 -124.9585 124.9583 -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 = -0.0001|-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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 96.0856 AuxInfo=1/0/N:1,2,3,4,5,8,6,7/E:(1,2,3,4)(5,6)(7,8)/rA:16CCCCCCCCHHHHHHHH/rB:s1;;s3;s1s2;s1s3;s2s4s6;s3s4s5;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.468000 0.000000 2.421500 2.831729 0.000000 2.831848 2.421700 1.467900 0.000000 1.547426 1.547500 2.524339 2.524516 0.000000 1.499532 2.146057 1.499408 2.146011 2.470563 0.000000 2.146134 1.499604 2.145934 1.499484 2.470643 1.605600 0.000000 2.524385 2.524430 1.547476 1.547553 1.642700 2.470573 2.470587 0.000000 1.071006 2.214866 3.366551 3.884993 2.373552 2.253882 3.031719 3.541805 0.000000 2.214927 1.071048 3.884909 3.366778 2.373703 3.031658 2.253959 3.541906 2.560400 0.000000 3.366438 3.884851 1.070961 2.214805 3.541657 2.253696 3.031548 2.373521 4.206600 4.924648 0.000000 3.884935 3.366682 2.214795 1.070933 3.541861 3.031559 2.253782 2.373617 4.924696 4.206900 2.560400 0.000000 2.309955 2.309953 3.511687 3.511816 1.072024 3.477470 3.477502 2.427991 2.803631 2.803700 4.473589 4.473756 0.000000 2.282048 3.002938 2.281945 3.002873 3.509673 1.087577 2.312992 3.509689 2.656498 3.701617 2.656327 3.701526 4.471747 0.000000 3.002948 2.282059 3.002789 2.281980 3.509708 2.312929 1.087529 3.509677 3.701632 2.656512 3.701536 2.656423 4.471730 2.595300 0.000000 3.511653 3.511735 2.309946 2.310019 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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 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 -9.91501 -9.91499 -9.88931 -9.88927 -9.88587 -9.88584 -9.88567 -9.88566 -0.88718 -0.76619 -0.66608 -0.60569 -0.52422 -0.52013 -0.49589 -0.49087 -0.42835 -0.41921 -0.37850 -0.37402 -0.37196 -0.35511 -0.29582 -0.26041 -0.25653 -0.22265 -0.21931 -0.18237 0.03889 0.08553 0.09030 0.09730 0.09749 0.10748 0.12142 0.12180 0.15718 0.16084 0.16247 0.19509 0.19865 0.22947 0.23159 0.25123 0.26570 0.28254 0.28392 0.29848 0.30116 0.30776 0.31283 0.31747 0.34821 0.35036 0.35139 0.36120 0.36588 0.41294 0.45333 0.47220 0.47676 0.48871 0.49662 0.52280 0.52562 0.52959 0.56813 0.57243 0.57350 0.58377 0.68241 0.69575 0.83151 0.95116 0.98557 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-0.02124 -0.93987 0.00369 -0.45019 -1.75849 0.01692 0.00074 0.46189 0.00105 -0.00013 -0.65648 -0.93991 -0.00114 2.37342 3.21857 -0.07122 -0.00169 4.19229 0.00647 -0.19622 1.24922 -0.00022 -0.40067 -0.72615 -0.00064 0.00151 4.58246 2.44945 -1.46607 0.00783 1.85867 0.00044 -2.77375 0.00108 3.48347 -0.01623 -0.10636 -0.00554 -0.00052 0.00000 0.02149 0.00012 -0.23560 -0.00003 0.00000 -0.00013 0.00005 -0.00004 -0.00022 0.00011 0.00014 0.02206 0.00000 -0.06359 0.08051 0.04215 0.00004 -0.00004 0.10898 0.16522 0.00006 0.05356 0.15155 0.00068 0.08935 -0.01939 -0.12633 0.00025 0.00002 -0.00004 -0.05178 0.01321 0.00001 0.07148 0.00039 -0.01448 -0.02258 -0.09653 0.00023 -0.00001 0.00000 0.03431 -0.05315 0.04751 -0.01489 0.04254 0.00002 -0.00001 0.01042 0.00002 0.06425 0.00895 0.00002 -0.00002 -0.00002 0.09989 -0.00367 -0.17861 0.00001 0.02508 -0.09612 -0.05572 0.00005 0.02313 -0.00003 0.00002 0.00284 -0.06695 0.00001 0.09873 -0.14643 0.00325 0.00003 -0.10219 -0.00009 0.08876 0.06491 0.00004 0.07738 0.35894 0.00010 0.00000 0.15678 0.68474 0.36499 -0.00259 -0.59526 -0.00091 0.77609 0.00030 0.92226 0.01213 -0.01192 -0.00920 -0.00085 -0.00001 0.00290 0.00000 0.00248 0.00031 0.00003 -0.00034 -0.00470 0.00005 0.00027 0.00126 0.00155 0.01180 0.00001 0.00157 -0.01377 0.01314 0.00001 0.00000 0.02694 0.03687 0.00004 0.01853 0.09766 0.00044 0.07565 0.01079 -0.16096 0.00031 0.00003 -0.00004 -0.07214 0.02682 -0.00002 -0.00230 0.01287 -0.43233 -0.29094 -0.67809 0.00155 -0.00008 0.00051 -0.00066 -0.59425 0.67360 -0.56814 -0.21565 -0.00010 -0.00039 0.59686 0.00055 0.44166 -0.48836 -0.00140 -0.00048 -0.00071 1.92522 -0.01833 -0.94357 0.00166 -0.44969 -1.75861 -0.01700 -0.00073 -0.46060 -0.00093 -0.00023 0.65456 -0.94139 -0.00044 2.35787 -3.23107 0.07190 0.00063 -4.19215 -0.00605 -0.19636 -1.24930 0.00002 -0.40084 -0.72319 0.00068 -0.00143 -4.58208 -2.44849 -1.46867 0.00849 1.85955 0.00255 -2.77510 -0.00077 -3.48374 -0.01629 0.10639 -0.00550 -0.00048 0.00002 0.02134 -0.00012 0.23563 -0.00039 0.00007 -0.00008 0.00000 -0.00002 -0.00032 0.00000 -0.00001 0.01971 -0.02934 0.06403 0.00000 0.06710 -0.13040 -0.00007 0.11176 -0.00004 0.08962 0.04585 -0.13364 0.15756 0.00003 -0.08375 0.00002 0.00000 0.06557 0.00012 -0.03564 0.00000 -0.05869 -0.00006 0.04596 -0.06827 -0.04900 -0.02584 0.00007 0.00000 0.04417 0.00005 0.07235 -0.00009 0.00002 0.04036 -0.07155 0.04200 0.02029 -0.00004 -0.03079 0.00009 0.00000 -0.01854 -0.00004 -0.00022 0.01137 -0.12718 -0.13419 0.15026 0.05259 -0.00004 -0.00001 0.00005 0.00004 -0.05417 -0.00020 -0.09702 0.01823 -0.07532 0.00015 0.00014 -0.08116 -0.00001 -0.00002 -0.06996 -0.00002 -0.23830 0.17776 0.02315 -0.00031 0.22986 -0.00005 0.00043 -1.00303 0.44564 -0.07487 0.00011 0.37063 -1.02587 0.00027 0.02693 0.00000 0.01121 0.00361 0.00100 -0.00005 0.00000 0.00000 0.00234 -0.00068 0.00176 0.00005 0.00236 0.00181 0.00007 0.00001 -0.01889 -0.00446 0.00771 0.00000 0.00678 -0.01253 -0.00003 0.05026 -0.00003 0.06042 0.00154 -0.08875 0.08797 0.00001 -0.06653 0.00002 -0.00001 0.10520 0.00017 -0.04493 -0.00001 -0.05738 -0.00062 0.07312 -0.43334 -0.14575 -0.59016 0.00133 -0.00003 0.39053 0.00063 0.82511 -0.00110 -0.00016 0.20115 -0.54892 0.41962 0.77637 0.00019 -0.40552 0.00142 0.00023 -0.46822 -0.00073 -0.00085 0.52225 0.71632 -2.21941 1.75405 0.04228 -0.00115 -0.00044 0.00105 0.00141 -1.67998 -0.00260 -1.71908 1.45966 -1.68885 0.00348 0.00518 -2.90989 -0.00009 -0.00027 -0.95597 0.00017 1.09237 -0.37919 -0.35352 0.00010 -0.06136 -0.00043 -0.00107 3.00527 -1.73753 -0.59246 -0.00071 -0.96362 3.72665 -0.00108 -0.15793 0.00002 -0.01380 0.07872 0.04329 -0.02903 0.00001 -0.00001 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 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 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 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 1.17418 0.81413 0.73758 0.51808 0.93123 0.85741 0.88688 0.22687 0.04804 0.08953 1.17418 0.81413 0.73757 0.51814 0.93119 0.85737 0.88688 0.22685 0.04807 0.08954 1.17418 0.81413 0.73759 0.51801 0.93127 0.85741 0.88692 0.22688 0.04803 0.08954 1.17418 0.81413 0.73758 0.51807 0.93126 0.85735 0.88694 0.22686 0.04806 0.08953 1.17439 0.81425 0.74014 0.58980 0.83979 0.85072 0.89856 0.10081 0.10933 0.16771 1.17428 0.81405 0.73276 0.54211 0.86455 0.91247 0.85806 0.03396 0.18977 0.12855 1.17428 0.81405 0.73276 0.54214 0.86452 0.91248 0.85804 0.03395 0.18980 0.12851 1.17439 0.81425 0.74014 0.58979 0.83975 0.85073 0.89858 0.10079 0.10935 0.16774 0.52416 0.19649 0.52414 0.19656 0.52418 0.19643 0.52419 0.19642 0.51925 0.21001 0.51863 0.20689 0.51865 0.20685 0.51926 0.20998 0.0003 0.8252 0.0005 0.8252 -43.4076 -43.4227 -49.7527 0.0000 0.0003 0.0004 2.1201 2.1049 -4.2250 0.0000 0.0003 0.0004 0.0000 -3.2500 0.0011 0.0006 -1.7410 -0.0010 0.0022 5.3168 -0.0021 -0.0008 -339.7671 -239.1263 -207.0698 -0.0007 -0.0012 0.0023 0.0022 0.0013 0.0004 -97.6680 -89.5553 -77.1814 -0.0018 0.0011 -0.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1,2,3,4,5,8,6,7/E:(1,2,3,4)(5,6)(7,8)/rA:16CCCCCCCCHHHHHHHH/rB:s1;;s3;s1s2;s1s3;s2s4s6;s3s4s5;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.559457 0.000000 2.570020 3.006146 0.000000 3.006149 2.570024 1.559459 0.000000 1.545560 1.545559 2.515267 2.515276 0.000000 1.568005 2.223466 1.568006 2.223464 2.397801 0.000000 2.223465 1.568006 2.223470 1.568006 2.397804 1.593605 0.000000 2.515277 2.515269 1.545560 1.545561 1.532220 2.397806 2.397803 0.000000 1.091914 2.416867 3.472291 4.087273 2.347629 2.405065 3.245782 3.462474 0.000000 2.416867 1.091914 4.087270 3.472294 2.347627 3.245785 2.405067 3.462463 2.981146 0.000000 3.472294 4.087271 1.091914 2.416864 3.462463 2.405069 3.245787 2.347629 4.227414 5.172836 0.000000 4.087274 3.472298 2.416866 1.091914 3.462476 3.245779 2.405067 2.347630 5.172839 4.227418 2.981137 0.000000 2.299111 2.299110 3.484286 3.484297 1.091883 3.432350 3.432353 2.297545 2.727468 2.727466 4.325940 4.325957 0.000000 2.316386 3.102178 2.316390 3.102174 3.442207 1.096609 2.356615 3.442213 2.812909 4.006499 2.812917 4.006489 4.430587 0.000000 3.102174 2.316390 3.102181 2.316388 3.442211 2.356612 1.096609 3.442209 4.006492 2.812916 4.006498 2.812912 4.430592 2.730336 0.000000 3.484297 3.484287 2.299114 2.299112 2.297545 3.432356 3.432351 1.091882 4.325953 4.325937 2.727471 2.727470 2.667050 4.430595 4.430588 0.000000 3.9396436 2.9369646 2.7158016 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2073 LenP2D= 8248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.39D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -308.891864122558 -308.925756738701 -0.033892616143 -309.017710287544 -0.091953548843 -309.017651969066 0.000058318478 -309.018663816089 -0.001011847023 -309.018739291918 -0.000075475829 -309.018526370892 0.000212921026 -309.018526555709 -0.000000184818 -309.018526554576 0.000000001134 -309.018526567956 -0.000000013380 -309.018526568019 -0.000000000063 -309.018526568053 -0.000000000035 -309.018526568051 0.000000000003 -309.018526568 13 3.082560101463e+02 -1.450047283688e+03 4.665350062654e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11825820. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08362557e-04 3.24643436e-01 1.78175234e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.038680810 -0.006304500 0.039818911 -0.038648710 -0.006296049 -0.039840905 0.038720974 -0.006384301 0.039873894 0.038626602 -0.006379308 -0.039836159 0.048251591 0.027277253 -0.000023665 -0.000051959 0.017632044 -0.010379800 -0.000070782 0.017578029 0.010404994 -0.048257532 0.027342740 -0.000002330 -0.012691923 -0.010023813 0.015889176 -0.012667665 -0.010030550 -0.015874830 0.012719356 -0.010022753 0.015904052 0.012736453 -0.010015175 -0.015916310 -0.005295691 -0.011657124 0.000001850 -0.000000543 -0.000535248 0.010727273 0.000000058 -0.000503696 -0.010745510 0.005310582 -0.011677551 -0.000000640 0.048257532 0.021454449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -309.068968649321 -309.068980501142 -0.000011851821 -309.068979917748 0.000000583393 -309.068980921937 -0.000001004188 -309.068980929465 -0.000000007529 -309.068980930388 -0.000000000923 -309.068980930398 -0.000000000010 -309.068980930404 -0.000000000005 -309.068980930 8 3.075277708690e+02 -1.437025365741e+03 4.605130966610e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11824850. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 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 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 -9.901770 -9.901717 -9.901705 -9.901616 -9.899671 -9.899647 -9.899585 -9.899578 -0.862282 -0.746465 -0.653638 -0.596008 -0.524486 -0.502010 -0.491309 -0.478837 -0.443104 -0.418529 -0.380983 -0.354908 -0.348797 -0.348763 -0.287700 -0.264934 -0.251728 -0.222727 -0.214012 -0.210659 0.033173 0.085019 0.086178 0.092893 0.108837 0.116644 0.118147 0.123248 0.138292 0.140747 0.165226 0.183686 0.197292 0.213651 0.223351 0.238587 0.249647 0.279187 0.285596 0.288516 0.296052 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2.213217 1.988274 1.909448 1.798201 1.652106 2.315811 2.000808 2.045458 2.380137 2.006385 2.899502 2.790757 3.023251 3.086551 3.236563 3.144620 2.988562 3.330100 2.699969 2.674244 2.574049 2.767627 2.752033 2.602539 2.753388 2.783748 57.437574 57.404109 57.422296 57.422949 57.385362 57.382979 57.380325 57.351616 3.075277708690D+02 PT302.200S 2017-07-13T12:13:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C C H H H H H H H H -0.283929 -0.283914 -0.283970 -0.283974 -0.285509 -0.250561 -0.250540 -0.285516 0.279355 0.279306 0.279386 0.279391 0.270744 0.274477 0.274496 0.270758 0.00000 -9.89965 -9.89958 -9.89958 -0.86228 -0.74646 -0.65364 -0.59601 -0.52449 -0.50201 -0.49131 -0.47884 -0.44310 -0.41853 -0.38098 -0.35491 -0.34880 -0.34876 -0.28770 -0.26493 -0.25173 -0.22273 -0.21401 -0.21066 0.03317 0.08502 0.08618 0.09289 0.10884 0.11664 0.11815 0.12325 0.13829 0.14075 0.16523 0.18369 0.19729 0.21365 0.22335 0.23859 0.24965 0.27919 0.28560 0.28852 0.29605 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 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 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 1.17437 0.81415 0.74083 0.53767 0.90492 0.85415 0.84063 0.19165 0.08137 0.13218 1.17437 0.81415 0.74083 0.53767 0.90492 0.85413 0.84066 0.19164 0.08135 0.13221 1.17437 0.81415 0.74083 0.53767 0.90493 0.85414 0.84064 0.19165 0.08137 0.13219 1.17437 0.81415 0.74083 0.53767 0.90493 0.85412 0.84065 0.19166 0.08134 0.13220 1.17431 0.81421 0.73735 0.54762 0.86074 0.86568 0.90074 0.09673 0.11524 0.13449 1.17444 0.81407 0.73396 0.56005 0.82769 0.89462 0.85368 0.06496 0.21113 0.11101 1.17444 0.81407 0.73396 0.56005 0.82769 0.89464 0.85366 0.06496 0.21116 0.11098 1.17431 0.81421 0.73735 0.54762 0.86071 0.86571 0.90074 0.09670 0.11528 0.13449 0.51445 0.22767 0.51445 0.22767 0.51445 0.22767 0.51445 0.22767 0.51453 0.22106 0.51699 0.22657 0.51699 0.22657 0.51453 0.22106 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C C H H H H H H H H -0.271933 -0.271933 -0.271933 -0.271934 -0.247128 -0.245603 -0.245601 -0.247130 0.257874 0.257874 0.257874 0.257874 0.264410 0.256440 0.256440 0.264410 0.00000 6.45051882e-07 -6.86769470e-03 -3.50882026e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0175 0.0000 0.0175 -44.8704 -45.0237 -47.1381 0.0000 0.0001 0.0003 0.8070 0.6537 -1.4607 0.0000 0.0001 0.0003 -0.0008 -11.8126 -0.0035 0.0012 -8.3558 -0.0023 0.0008 1.5376 -0.0031 -0.0005 -368.6140 -235.9714 -216.5066 0.0060 -0.0053 0.0101 -0.0005 -0.0015 -0.0019 -107.1519 -84.8125 -77.9875 -0.0029 -0.0014 0.0008 0 -309.0689809 5.752E-9 2.494E-4 0.5999891,0.486023,-1.086012,-0.0000044,0.0000632,0.000196 C01 [X(C8H8)] 0.0000006 -0.0068677 -0.0000004 @ 0.000172176 0.000061257 0.000047778 0.000171526 0.000062196 -0.000047809 -0.000171120 0.000063330 0.000045904 -0.000173226 0.000061405 -0.000047372 0.000726063 -0.000140662 -0.000001361 -0.000000649 -0.000288035 0.000808515 0.000001090 -0.000286210 -0.000807312 -0.000726035 -0.000140257 0.000001553 -0.000080750 0.000035712 -0.000020432 -0.000080702 0.000036111 0.000020586 0.000080568 0.000036020 -0.000020081 0.000080762 0.000035526 0.000020138 -0.000172338 0.000060964 -0.000000159 0.000000326 0.000170850 -0.000246771 -0.000000194 0.000170835 0.000246492 0.000172503 0.000060958 0.000000331 96.0856 AuxInfo=1/0/N:1,2,3,4,5,8,6,7/E:(1,2,3,4)(5,6)(7,8)/rA:16CCCCCCCCHHHHHHHH/rB:s1;;s3;s1s2;s1s3;s2s4s6;s3s4s5;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000140734 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.0856 0 1 AuxInfo=1/0/N:1,2,3,4,5,8,6,7/E:(1,2,3,4)(5,6)(7,8)/rA:16CCCCCCCCHHHHHHHH/rB:s1;;s3;s1s2;s1s3;s2s4s6;s3s4s5;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8798.inp" -scrdir="/scratch/" chk=000140734-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 000140734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 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 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| 0.000808 0.000249 0.006629 0.001847 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.505767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 359.9154999429 96 224 96 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1,2,3,4,5,8,6,7/E:(1,2,3,4)(5,6)(7,8)/rA:16CCCCCCCCHHHHHHHH/rB:s1;;s3;s1s2;s1s3;s2s4s6;s3s4s5;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 1.559457 0.000000 2.570020 3.006146 0.000000 3.006149 2.570024 1.559459 0.000000 1.545560 1.545560 2.515267 2.515277 0.000000 1.568005 2.223466 1.568007 2.223464 2.397801 0.000000 2.223466 1.568006 2.223470 1.568006 2.397804 1.593606 0.000000 2.515277 2.515270 1.545561 1.545561 1.532220 2.397806 2.397802 0.000000 1.091914 2.416866 3.472291 4.087274 2.347630 2.405065 3.245783 3.462474 0.000000 2.416868 1.091915 4.087271 3.472295 2.347627 3.245785 2.405067 3.462463 2.981146 0.000000 3.472294 4.087271 1.091914 2.416864 3.462464 2.405069 3.245787 2.347629 4.227414 5.172837 0.000000 4.087273 3.472298 2.416866 1.091913 3.462476 3.245779 2.405066 2.347630 5.172839 4.227418 2.981137 0.000000 2.299111 2.299111 3.484286 3.484297 1.091882 3.432350 3.432353 2.297545 2.727469 2.727466 4.325940 4.325956 0.000000 2.316386 3.102177 2.316390 3.102175 3.442208 1.096609 2.356616 3.442213 2.812909 4.006499 2.812917 4.006489 4.430587 0.000000 3.102175 2.316391 3.102181 2.316388 3.442212 2.356613 1.096609 3.442209 4.006492 2.812916 4.006499 2.812911 4.430592 2.730336 0.000000 3.484297 3.484287 2.299113 2.299112 2.297544 3.432356 3.432351 1.091882 4.325953 4.325937 2.727471 2.727470 2.667049 4.430594 4.430588 0.000000 C8H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1,2,3,4,5,8,6,7/E:(1,2,3,4)(5,6)(7,8)/rA:16CCCCCCCCHHHHHHHH/rB:s1;;s3;s1s2;s1s3;s2s4s6;s3s4s5;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 3.9396435 2.9369640 2.7158013 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= 2080 NPrTT= 10632 LenC2= 2073 LenP2D= 8248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.39D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -308.962083848479 -308.991747045053 -0.029663196574 -309.068153469196 -0.076406424143 -309.068396417544 -0.000242948348 -309.068725460095 -0.000329042551 -309.068736678189 -0.000011218094 -309.068738817794 -0.000002139605 -309.068980654334 -0.000241836541 -309.068980927071 -0.000000272737 -309.068980929506 -0.000000002435 -309.068980931043 -0.000000001537 -309.068980931368 -0.000000000325 -309.068980931376 -0.000000000009 -309.068980931377 -0.000000000001 -309.068980931 14 3.075277696925e+02 -1.437025329981e+03 4.605130794139e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11825010. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11822718. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.73D-15 1.96D-09 XBig12= 7.29D+01 3.92D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.73D-15 1.96D-09 XBig12= 1.03D+01 8.37D-01. 48 vectors produced by pass 2 Test12= 3.73D-15 1.96D-09 XBig12= 4.96D-02 6.18D-02. 48 vectors produced by pass 3 Test12= 3.73D-15 1.96D-09 XBig12= 1.24D-05 7.19D-04. 28 vectors produced by pass 4 Test12= 3.73D-15 1.96D-09 XBig12= 2.43D-09 9.70D-06. 3 vectors produced by pass 5 Test12= 3.73D-15 1.96D-09 XBig12= 2.43D-13 9.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 223 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.696 0.000 66.122 0.000 0.000 65.918 117.309 0.000 113.862 0.000 0.001 120.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT314.800S 2017-07-13T12:15:21.000+02:00 -9.90177 -9.90172 -9.90170 -9.90162 -9.89967 -9.89965 -9.89958 -9.89958 -0.86228 -0.74646 -0.65364 -0.59601 -0.52449 -0.50201 -0.49131 -0.47884 -0.44310 -0.41853 -0.38098 -0.35491 -0.34880 -0.34876 -0.28770 -0.26493 -0.25173 -0.22273 -0.21401 -0.21066 0.03317 0.08502 0.08618 0.09289 0.10884 0.11664 0.11815 0.12325 0.13829 0.14075 0.16523 0.18369 0.19729 0.21365 0.22335 0.23859 0.24965 0.27919 0.28560 0.28852 0.29605 0.30843 0.31166 0.31570 0.32895 0.33647 0.34102 0.36437 0.38631 0.39496 0.40218 0.43457 0.46595 0.47136 0.48183 0.48304 0.50433 0.53059 0.53855 0.54588 0.54930 0.58398 0.62603 0.64284 0.87913 0.89331 0.97941 0.98818 1.03844 1.03967 1.05290 1.08520 1.16693 1.17220 1.19442 1.20930 1.28564 1.28695 1.36147 1.43267 22.42143 22.54244 22.58696 22.61381 22.61450 22.63130 22.65201 22.68007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C C H H H H H H H H -0.271933 -0.271933 -0.271933 -0.271934 -0.247129 -0.245602 -0.245601 -0.247129 0.257874 0.257874 0.257874 0.257874 0.264410 0.256440 0.256440 0.264410 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C -0.014059 -0.014060 -0.014059 -0.014060 0.017281 0.010837 0.010839 0.017280 0.00000 -1.37651150e-06 6.86746748e-03 -3.25062938e-07 7.26959922e+01 2.50622800e-06 6.61220992e+01 -2.86779153e-04 -1.83817532e-05 6.59177365e+01 -21.1090 -0.0006 0.0005 0.0009 22.2348 26.8580 529.7387 540.7733 676.5844 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 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 529.7386 540.7729 676.5841 681.7222 738.2893 739.3810 739.9495 743.2183 783.6900 795.3353 842.0078 873.9738 900.3374 903.8218 919.3546 937.9636 938.6373 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