Gaussian 09 GINC-KIMIK2066 CBGUSER 000016679 EM64L-G09RevD.01 22-Apr-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 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,4,5,2,3,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5s7;s2;s3;s4;s5;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7910.inp" -scrdir="/scratch/" chk=000016679.chk nprocshared=4 mem=3GB #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 000016679 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 4 5 5 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 6 4 6 9 5 6 10 7 11 8 12 8 17 18 13 19 14 20 15 21 16 22 15 23 16 24 25 26 1.2263 1.4001 1.4753 1.404 1.4002 1.4754 1.404 1.4662 1.4065 1.4661 1.4064 1.3387 1.0891 1.089 1.3928 1.0875 1.3929 1.0875 1.3963 1.0888 1.3963 1.0887 1.3901 1.0858 1.39 1.0859 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 6 5 5 6 2 2 7 3 3 8 1 1 2 4 4 8 5 5 7 2 2 13 3 3 14 4 4 15 5 5 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 9 9 6 10 10 7 11 11 8 12 12 2 3 3 8 17 17 7 18 18 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 13 25 25 14 26 26 123.0554 120.5514 116.3865 123.0637 120.5526 116.3768 124.4297 118.1962 117.2272 124.4223 118.1955 117.2332 119.6846 119.6638 120.4938 127.6367 115.2509 117.088 127.651 115.2505 117.0746 120.3262 120.9012 118.77 120.3205 120.9106 118.7667 121.2071 120.5304 118.2623 121.2146 120.5318 118.2535 119.765 120.0983 120.1366 119.7727 120.0937 120.1334 119.9475 119.9674 120.0832 119.938 119.9696 120.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 4 4 9 9 4 4 6 6 6 6 10 10 5 5 10 10 5 5 6 6 2 2 11 11 2 2 7 7 3 3 12 12 3 3 8 8 4 4 17 17 2 2 19 19 3 3 20 20 4 4 21 21 5 5 22 22 9 9 23 23 10 10 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 7 11 7 11 1 3 1 3 13 19 13 19 8 12 8 12 1 2 1 2 14 20 14 20 8 17 8 17 15 21 15 21 7 18 7 18 16 22 16 22 5 18 5 18 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 26 3.49 178.9517 -175.533 -0.0713 -135.2138 49.3664 43.847 -131.5728 -0.5611 -179.9623 -179.647 0.9518 -3.448 -178.8779 175.5608 0.1309 135.1917 -49.3876 -43.8556 131.5652 0.4972 179.9435 179.57 -0.9837 -32.9751 148.8878 151.523 -26.6141 0.7483 -179.1213 176.5391 -3.3305 32.9237 -148.9209 -151.6062 26.5492 -0.7579 179.0933 -176.5186 3.3326 0.0215 -178.1048 178.129 0.0027 0.523 -179.628 179.9369 -0.2142 -0.5069 179.6576 -179.9649 0.1996 -0.7947 179.7028 179.0778 -0.4247 0.7574 -179.7119 -179.0971 0.4336 0.147 179.6489 -179.7019 -0.2 -0.1131 -179.6432 179.7223 0.1922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6321 LenP2D= 21832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.06D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.01217 0.01606 0.01737 0.01842 0.01849 0.02021 0.02047 0.02058 0.02069 0.02084 0.02102 0.02109 0.02140 0.02166 0.02174 0.02178 0.02178 0.02201 0.02203 0.02315 0.02398 0.04410 0.15043 0.15987 0.15996 0.15998 0.15999 0.16000 0.16000 0.16009 0.16056 0.16127 0.21971 0.21998 0.22068 0.22527 0.22648 0.24078 0.24234 0.24394 0.24715 0.24873 0.25087 0.33946 0.34553 0.34701 0.34921 0.34944 0.34961 0.35073 0.35106 0.35190 0.35275 0.35288 0.35302 0.35486 0.35905 0.40545 0.41334 0.41372 0.42134 0.44592 0.45290 0.45728 0.45786 0.46109 0.46393 0.46940 0.49190 0.56574 0.89117 RFO step: Lambda=-7.32448936D-09. 1 2 0.00067166 0.00000024 0.00000078 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.41771 2.71647 2.84717 2.69708 2.71647 2.84715 2.69707 2.75470 2.70867 2.75470 2.70866 2.59472 2.07663 2.07663 2.65151 2.06689 2.65151 2.06689 2.64825 2.07195 2.64825 2.07195 2.68012 2.06932 2.68012 2.06932 2.06990 2.06990 2.22916 2.06646 1.98687 2.22917 2.06646 1.98686 2.21105 2.06292 2.00906 2.21105 2.06291 2.00906 2.04619 2.04615 2.18908 2.28205 1.98570 2.01469 2.28205 1.98571 2.01469 2.13474 2.04052 2.10781 2.13474 2.04053 2.10781 2.13511 2.06185 2.08619 2.13511 2.06186 2.08619 2.08474 2.09647 2.10195 2.08474 2.09646 2.10195 2.08200 2.09807 2.10312 2.08200 2.09806 2.10312 -0.04182 3.07939 -3.14083 -0.01961 -2.81933 0.38815 0.28131 -2.79439 -0.00405 3.12216 -3.10882 0.01739 0.04183 -3.07937 3.14080 0.01960 2.81932 -0.38816 -0.28128 2.79442 0.00407 -3.12214 3.10881 -0.01741 -0.17664 3.00893 2.98479 -0.11282 0.02883 -3.12176 -3.13081 0.00179 0.17663 -3.00894 -2.98481 0.11281 -0.02883 3.12175 3.13082 -0.00178 0.00000 -3.09703 3.09703 0.00000 0.01979 -3.12981 -3.10584 0.02774 -0.01980 3.12981 3.10584 -0.02775 -0.01349 3.12986 3.13722 -0.00261 0.01350 -3.12986 -3.13721 0.00261 -0.01096 3.12887 3.13867 -0.00469 0.01095 -3.12886 -3.13868 0.00469 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00003 0.00002 0.00004 0.00003 0.00002 -0.00004 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00010 0.00009 0.00005 -0.00064 -0.00075 -0.00059 -0.00070 -0.00004 -0.00002 -0.00009 -0.00007 -0.00014 -0.00010 -0.00009 -0.00005 0.00064 0.00075 0.00059 0.00070 0.00004 0.00002 0.00009 0.00007 0.00026 0.00025 0.00029 0.00028 -0.00002 0.00003 -0.00005 -0.00001 -0.00025 -0.00025 -0.00029 -0.00028 0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00004 -0.00007 -0.00009 0.00002 0.00004 0.00007 0.00009 0.00003 0.00005 0.00003 0.00005 -0.00003 -0.00005 -0.00003 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00005 0.00003 -0.00005 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00006 0.00000 0.00007 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00012 -0.00018 -0.00005 -0.00011 -0.00007 -0.00025 -0.00014 -0.00032 0.00007 0.00005 0.00013 0.00011 0.00011 0.00015 0.00010 0.00014 0.00008 0.00026 0.00010 0.00027 -0.00010 -0.00007 -0.00011 -0.00008 0.00031 0.00009 0.00037 0.00015 0.00009 0.00002 0.00003 -0.00004 -0.00031 -0.00009 -0.00035 -0.00013 -0.00009 -0.00002 -0.00006 0.00002 0.00000 -0.00022 0.00023 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00006 0.00009 0.00000 -0.00001 -0.00008 -0.00009 -0.00004 -0.00007 0.00000 -0.00002 0.00005 0.00006 0.00001 0.00002 -0.00001 0.00004 0.00003 0.00002 0.00005 0.00005 0.00003 -0.00009 0.00004 -0.00009 0.00004 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00003 0.00005 -0.00004 -0.00001 0.00005 -0.00003 -0.00003 0.00006 -0.00002 -0.00004 -0.00008 -0.00002 0.00012 0.00004 0.00004 -0.00007 0.00004 0.00004 -0.00007 0.00004 -0.00008 0.00005 0.00004 -0.00009 0.00004 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00008 0.00004 -0.00006 -0.00071 -0.00100 -0.00073 -0.00102 0.00002 0.00002 0.00004 0.00004 -0.00003 0.00005 0.00001 0.00009 0.00072 0.00101 0.00068 0.00097 -0.00006 -0.00005 -0.00002 -0.00001 0.00057 0.00033 0.00066 0.00043 0.00007 0.00004 -0.00002 -0.00004 -0.00056 -0.00033 -0.00064 -0.00041 -0.00007 -0.00004 0.00000 0.00003 0.00000 -0.00023 0.00024 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00004 0.00000 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00003 2.41770 2.71652 2.84719 2.69710 2.71652 2.84721 2.69710 2.75462 2.70871 2.75462 2.70871 2.59476 2.07664 2.07663 2.65148 2.06689 2.65148 2.06689 2.64821 2.07196 2.64821 2.07196 2.68013 2.06932 2.68013 2.06932 2.06990 2.06990 2.22923 2.06643 1.98684 2.22922 2.06642 1.98685 2.21111 2.06289 2.00903 2.21111 2.06289 2.00902 2.04611 2.04613 2.18919 2.28208 1.98575 2.01462 2.28208 1.98574 2.01462 2.13478 2.04044 2.10786 2.13479 2.04044 2.10785 2.13514 2.06180 2.08621 2.13514 2.06180 2.08621 2.08473 2.09651 2.10191 2.08473 2.09651 2.10191 2.08199 2.09809 2.10310 2.08199 2.09809 2.10311 -0.04180 3.07931 -3.14079 -0.01967 -2.82004 0.38715 0.28058 -2.79541 -0.00403 3.12218 -3.10878 0.01743 0.04180 -3.07932 3.14081 0.01969 2.82004 -0.38716 -0.28060 2.79539 0.00401 -3.12219 3.10878 -0.01742 -0.17607 3.00927 2.98545 -0.11239 0.02890 -3.12171 -3.13083 0.00175 0.17607 -3.00927 -2.98544 0.11240 -0.02890 3.12171 3.13082 -0.00175 0.00000 -3.09726 3.09726 0.00000 0.01980 -3.12985 -3.10583 0.02771 -0.01979 3.12985 3.10583 -0.02771 -0.01353 3.12984 3.13721 -0.00261 0.01352 -3.12984 -3.13722 0.00261 -0.01096 3.12885 3.13871 -0.00466 0.01097 -3.12886 -3.13870 0.00466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.003729 0.000672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.525144e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 3 4 4 5 5 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 6 4 6 9 5 6 10 7 11 8 12 8 17 18 13 19 14 20 15 21 16 22 15 23 16 24 25 26 1.2794 1.4375 1.5067 1.4272 1.4375 1.5066 1.4272 1.4577 1.4334 1.4577 1.4334 1.3731 1.0989 1.0989 1.4031 1.0937 1.4031 1.0938 1.4014 1.0964 1.4014 1.0964 1.4183 1.095 1.4183 1.095 1.0953 1.0953 -DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 6 5 5 6 2 2 7 3 3 8 1 1 2 4 4 8 5 5 7 2 2 13 3 3 14 4 4 15 5 5 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 9 9 6 10 10 7 11 11 8 12 12 2 3 3 8 17 17 7 18 18 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 13 25 25 14 26 26 127.7217 118.3992 113.8395 127.7221 118.3997 113.8386 126.684 118.1964 115.1104 126.6838 118.1961 115.1109 117.238 117.2357 125.4249 130.7516 113.7725 115.4334 130.7516 113.7725 115.4334 122.3118 116.9134 120.7688 122.3117 116.9136 120.7688 122.3327 118.1356 119.5298 122.3326 118.1356 119.5297 119.447 120.1186 120.4328 119.4469 120.1185 120.4329 119.2896 120.2103 120.5001 119.2897 120.2102 120.5001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 9 9 4 4 9 9 4 4 6 6 6 6 10 10 5 5 10 10 5 5 6 6 2 2 11 11 2 2 7 7 3 3 12 12 3 3 8 8 4 4 17 17 2 2 19 19 3 3 20 20 4 4 21 21 5 5 22 22 9 9 23 23 10 10 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 6 6 6 6 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 7 11 7 11 1 3 1 3 13 19 13 19 8 12 8 12 1 2 1 2 14 20 14 20 8 17 8 17 15 21 15 21 7 18 7 18 16 22 16 22 5 18 5 18 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 -2.3961 176.4362 -179.956 -1.1238 -161.5357 22.2396 16.1177 -160.1069 -0.2322 178.8865 -178.1222 0.9964 2.3969 -176.4348 179.9547 1.1229 161.5351 -22.2401 -16.1162 160.1085 0.2332 -178.8856 178.1214 -0.9974 -10.1209 172.3991 171.0157 -6.4643 1.6521 -178.8634 -179.3821 0.1024 10.1203 -172.3993 -171.0167 6.4636 -1.6519 178.8633 179.3827 -0.102 0.0001 -177.4465 177.4465 -0.0002 1.1337 -179.3251 -177.9517 1.5895 -1.1342 179.3247 177.9513 -1.5898 -0.7732 179.3277 179.7493 -0.1498 0.7736 -179.328 -179.7487 0.1498 -0.6277 179.2711 179.8326 -0.2686 0.6275 -179.2706 -179.8329 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,4,5,2,3,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5s7;s2;s3;s4;s5;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339255 0.000000 2.339142 2.561700 0.000000 3.519659 1.400119 3.158538 0.000000 3.519616 3.158902 1.400177 3.129600 0.000000 1.226311 1.475267 1.475415 2.527856 2.528136 0.000000 4.057638 2.536034 3.140049 1.466211 2.517789 3.034826 0.000000 4.057627 3.140216 2.535882 2.517755 1.466079 3.034891 1.338700 0.000000 2.847751 1.404048 3.664873 2.435199 4.464544 2.447218 3.807923 4.526479 0.000000 2.847371 3.664664 1.403996 4.464035 2.435219 2.447172 4.526273 3.807764 4.473300 0.000000 4.674395 2.408254 4.504389 1.406545 4.436447 3.789992 2.452595 3.686136 2.778561 5.746531 0.000000 4.673889 4.504908 2.408198 4.436725 1.406432 3.790115 3.686333 2.452463 5.747323 2.778550 5.657300 0.000000 4.201653 2.426129 4.868470 2.819032 5.451076 3.742111 4.281285 5.257339 1.392812 5.748857 2.412412 6.720842 0.000000 4.201068 4.868716 2.426113 5.450988 2.818967 3.742184 5.257317 4.281091 5.749452 1.392926 6.720456 2.412303 6.955200 0.000000 4.952226 2.791870 5.208179 2.441939 5.438834 4.264686 3.752174 4.917388 2.407198 6.288838 1.396267 6.681754 1.390081 7.377039 0.000000 4.951614 5.208869 2.791966 5.439260 2.441995 4.264909 4.917700 3.752137 6.289916 2.407333 6.681929 1.396342 7.377651 1.390014 7.547300 0.000000 4.966447 3.415153 4.199070 2.167534 3.462824 4.036319 1.089075 2.075086 4.558325 5.585857 2.637943 4.488018 4.795479 6.261287 4.009825 5.802359 0.000000 4.966473 4.199182 3.415113 3.462722 2.167389 4.036428 2.074915 1.089046 5.585992 4.558346 4.487745 2.637614 6.261251 4.795306 5.801997 4.009601 2.330300 0.000000 2.651437 2.173059 3.883668 3.424344 4.938126 2.646895 4.702690 5.246853 1.087464 4.390112 3.865911 6.150450 2.140204 5.719385 3.384970 6.479698 5.520535 6.316751 0.000000 2.651288 3.883344 2.173139 4.937566 3.424462 2.646906 5.246689 4.702636 4.389910 1.087498 6.149615 3.865932 5.718588 2.140298 6.478524 3.385069 6.316643 5.520690 4.043900 0.000000 5.619815 3.403985 5.238325 2.172496 4.908032 4.691614 2.656570 3.916910 3.866936 6.529629 1.088786 6.016789 3.386778 7.383551 2.138856 7.161750 2.426907 4.506766 4.954119 7.040448 0.000000 5.619221 5.238950 3.403851 4.908539 2.172320 4.691688 3.917265 2.656492 6.530542 3.866818 6.017073 1.088679 7.384174 3.386533 7.161866 2.138740 4.507239 2.426441 7.041342 4.954031 6.189900 0.000000 4.889150 3.410370 5.762671 3.904796 6.450638 4.600038 5.366713 6.330684 2.153040 6.504903 3.397963 7.694446 1.085768 7.730965 2.150988 8.258831 5.855915 7.343047 2.460741 6.333625 4.280530 8.394603 0.000000 4.888543 5.762981 3.410455 6.450653 3.904865 4.600157 6.330789 5.366653 6.505573 2.153204 7.694154 3.398003 7.731020 1.085901 8.258279 2.151005 7.343212 5.855886 6.334510 2.460805 8.394079 4.280424 8.423800 0.000000 6.013244 3.877850 6.271104 3.422221 6.433301 5.350553 4.606912 5.823805 3.393013 7.343436 2.154951 7.634919 2.150617 8.401031 1.086002 8.529481 4.685342 6.636817 4.280684 7.527586 2.454360 8.045183 2.479574 9.275104 0.000000 6.012591 6.271975 3.878008 6.433937 3.422309 5.350837 5.824235 4.606915 7.344771 3.393243 7.635330 2.155094 8.401938 2.150689 8.529744 1.086065 6.637295 4.685061 7.529022 4.280866 8.045270 2.454303 9.275976 2.479677 9.483500 0.000000 1.1522619 0.4041923 0.3331461 -9.91925 -9.91441 -9.91379 -9.91279 -9.91278 -9.91241 -9.91240 -9.91172 -9.91170 -9.91044 -9.91043 -0.97272 -0.81025 -0.79853 -0.74599 -0.71043 -0.70436 -0.69411 -0.66811 -0.60157 -0.59071 -0.55894 -0.55449 -0.52200 -0.51224 -0.46163 -0.45587 -0.44438 -0.42999 -0.41648 -0.40319 -0.39748 -0.39207 -0.38965 -0.37489 -0.35322 -0.35283 -0.34177 -0.33734 -0.32156 -0.31571 -0.31463 -0.30356 -0.28446 -0.24742 -0.24174 -0.23651 -0.20764 -0.19992 -0.08883 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22.79289 22.81189 41.55867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13247 0.85918 0.97400 0.86023 1.35872 1.04097 0.99310 0.41549 0.24445 0.28341 1.17430 0.81373 0.75754 0.42446 0.89996 0.92795 0.80931 -0.01483 -0.18212 0.15866 1.17430 0.81373 0.75754 0.42455 0.89991 0.92794 0.80928 -0.01459 -0.18208 0.15847 1.17432 0.81382 0.75781 0.42932 0.91267 0.91882 0.79380 -0.03606 -0.27190 0.13918 1.17432 0.81382 0.75782 0.42914 0.91276 0.91881 0.79383 -0.03633 -0.27194 0.13932 1.17447 0.81365 0.78642 0.39459 0.95665 0.80882 0.76395 0.19754 0.13827 0.13735 1.17435 0.81395 0.75229 0.53447 0.94501 0.89875 0.78906 0.11314 0.14833 0.21385 1.17435 0.81395 0.75231 0.53433 0.94504 0.89881 0.78904 0.11307 0.14827 0.21387 1.17436 0.81394 0.75554 0.54147 0.89539 0.95437 0.77562 0.05834 0.20465 0.20533 1.17436 0.81394 0.75553 0.54152 0.89541 0.95433 0.77560 0.05830 0.20465 0.20538 1.17435 0.81399 0.75309 0.54502 0.89952 0.94479 0.78503 0.07364 0.20467 0.21762 1.17435 0.81399 0.75309 0.54502 0.89962 0.94481 0.78498 0.07357 0.20468 0.21772 1.17437 0.81411 0.75616 0.51301 0.91373 0.93457 0.78218 0.09340 0.03517 0.22008 1.17437 0.81411 0.75616 0.51304 0.91373 0.93456 0.78211 0.09325 0.03519 0.22017 1.17438 0.81409 0.75644 0.52162 0.92138 0.92733 0.77661 0.15920 -0.02287 0.21583 1.17438 0.81409 0.75643 0.52168 0.92147 0.92731 0.77651 0.15914 -0.02283 0.21588 0.51942 0.25543 0.51944 0.25543 0.51637 0.21501 0.51635 0.21505 0.51955 0.23122 0.51960 0.23114 0.51988 0.23878 0.51983 0.23892 0.52025 0.24182 0.52022 0.24186 -0.0008 -2.4496 -2.2128 3.3010 -74.4449 -84.5830 -98.5106 -0.0029 0.0030 -8.1279 11.4012 1.2632 -12.6644 -0.0029 0.0030 -8.1279 0.0242 -12.1137 4.9635 -0.0079 -0.1264 -31.8839 -0.0138 -6.9904 -8.1724 -0.0115 -2874.5410 -969.5943 -341.6151 -0.0690 0.0739 -0.0113 -44.1631 0.0038 2.6201 -618.6552 -608.8715 -246.0679 -10.6853 -0.0080 0.0151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,4,5,2,3,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5s7;s2;s3;s4;s5;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.381459 0.000000 2.381424 2.677974 0.000000 3.724462 1.437496 3.292416 0.000000 3.724436 3.292422 1.437495 3.276219 0.000000 1.279394 1.506655 1.506648 2.643219 2.643217 0.000000 4.464037 2.587477 3.220567 1.457726 2.573603 3.230611 0.000000 4.464029 3.220572 2.587474 2.573604 1.457726 3.230612 1.373068 0.000000 2.696089 1.427233 3.868922 2.460683 4.677113 2.458708 3.847234 4.629425 0.000000 2.696010 3.868914 1.427230 4.677104 2.460685 2.458687 4.629419 3.847233 4.828853 0.000000 4.818204 2.463338 4.708478 1.433364 4.664047 3.904106 2.439851 3.769439 2.793682 6.069506 0.000000 4.818156 4.708483 2.463333 4.664051 1.433363 3.904097 3.769444 2.439857 6.069514 2.793683 6.012669 0.000000 4.087336 2.479232 5.117773 2.862013 5.719625 3.786156 4.313118 5.374068 1.403117 6.173602 2.433115 7.136228 0.000000 4.087256 5.117770 2.479228 5.719621 2.862016 3.786137 5.374069 4.313123 6.173604 1.403118 7.136224 2.433118 7.485139 0.000000 4.980256 2.863501 5.464430 2.483360 5.715443 4.360073 3.757461 5.022386 2.436558 6.707774 1.401392 7.113120 1.418258 7.909100 0.000000 4.980186 5.464431 2.863493 5.715443 2.483361 4.360056 5.022390 3.757466 6.707778 2.436557 7.113118 1.401393 7.909101 1.418257 8.088349 0.000000 5.512681 3.500458 4.296265 2.150358 3.494975 4.302979 1.098908 2.094974 4.604387 5.691093 2.529214 4.508658 4.791074 6.348000 3.930006 5.846818 0.000000 5.512669 4.296270 3.500457 3.494976 2.150358 4.302979 2.094975 1.098908 5.691098 4.604390 4.508651 2.529224 6.347997 4.791084 5.846811 3.930018 2.316944 0.000000 2.267808 2.155567 4.028195 3.436195 5.096491 2.563198 4.731976 5.322492 1.093750 4.698591 3.886952 6.411541 2.176054 6.091120 3.435611 6.839466 5.579048 6.414401 0.000000 2.267716 4.028181 2.155567 5.096477 3.436198 2.563174 5.322483 4.731975 4.698586 1.093751 6.411530 3.886954 6.091115 2.176056 6.839460 3.435611 6.414393 5.579051 4.324101 0.000000 5.806096 3.450236 5.406818 2.176897 5.093114 4.805605 2.593154 3.950922 3.890077 6.810356 1.096430 6.333335 3.427365 7.757861 2.163491 7.551274 2.197995 4.452470 4.983225 7.267354 0.000000 5.806055 5.406829 3.450232 5.093124 2.176897 4.805600 3.950934 2.593164 6.810368 3.890077 6.333341 1.096430 7.757868 3.427367 7.551280 2.163492 4.452485 2.198010 7.267368 4.983227 6.471171 0.000000 4.695348 3.465687 6.026569 3.956978 6.737704 4.627920 5.407765 6.458140 2.170213 6.967233 3.429434 8.144895 1.095039 8.315245 2.187210 8.843276 5.859270 7.440596 2.512281 6.749986 4.337372 8.806421 0.000000 4.695259 6.026562 3.465682 6.737699 3.956982 4.627898 6.458140 5.407769 6.967232 2.170212 8.144891 3.429438 8.315243 1.095039 8.843274 2.187211 7.440598 5.859281 6.749987 2.512281 8.806413 4.337376 9.077209 0.000000 6.039793 3.958814 6.546916 3.471217 6.731520 5.454630 4.609517 5.932002 3.433159 7.798381 2.169891 8.109015 2.188181 8.988107 1.095343 9.128100 4.576043 6.668171 4.349223 7.925847 2.492957 8.480438 2.528858 9.927619 0.000000 6.039720 6.546918 3.958806 6.731522 3.471216 5.454613 5.932007 4.609523 7.798385 3.433158 8.109015 2.169891 8.988109 2.188180 9.128101 1.095343 6.668181 4.576056 7.925854 4.349224 8.480433 2.492956 9.927622 2.528860 10.153178 0.000000 1.2382174 0.3761723 0.2927060 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6280 LenP2D= 21572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.07D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -651.706129300355 -651.728459360623 -0.022330060267 -651.844887620621 -0.116428259998 -651.390911352952 0.453976267669 -651.895162626693 -0.504251273742 -651.927791986694 -0.032629360000 -651.932957742338 -0.005165755645 -651.933136995342 -0.000179253004 -651.933157506797 -0.000020511455 -651.933159916666 -0.000002409868 -651.933268843040 -0.000108926374 -651.933268875554 -0.000000032514 -651.933269032868 -0.000000157313 -651.933269137610 -0.000000104743 -651.933269151193 -0.000000013582 -651.933269151910 -0.000000000717 -651.933269151965 -0.000000000055 -651.933269151947 0.000000000018 -651.933269152 18 6.495993337732e+02 -3.462049388838e+03 1.187776430360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.21739917e-04 -9.63737550e-01 -8.70567361e-01 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000004519 0.055216792 0.035354781 0.006741485 0.008204234 -0.005207740 -0.006829011 0.008203465 -0.005235783 0.000346558 -0.020220356 0.004408589 -0.000390856 -0.020096017 0.004446356 0.000054369 -0.032746904 -0.015690568 -0.025394611 0.003045775 -0.000383592 0.025353481 0.002964088 -0.000335015 -0.003192287 0.008041093 -0.001968166 0.003313527 0.008023598 -0.001960345 -0.011217231 -0.005686438 -0.001208088 0.011327242 -0.005639837 -0.001241185 -0.004726190 0.014101862 -0.003052732 0.004734754 0.014250592 -0.003076806 -0.007182951 -0.013513564 -0.002390809 0.007139607 -0.013584100 -0.002404361 -0.004192976 -0.005470818 -0.000157292 0.004213422 -0.005487527 -0.000145751 0.004726109 0.003697182 0.002964914 -0.004727915 0.003669100 0.002958481 0.001502205 -0.005567698 0.001449298 -0.001491979 -0.005644120 0.001446339 -0.004174815 0.004656333 -0.001991175 0.004109382 0.004600890 -0.001967680 -0.005572853 -0.002518007 -0.002320366 0.005536051 -0.002499616 -0.002291305 0.055216792 0.011271118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.950516696668 -651.950550258604 -0.000033561935 -651.950549372425 0.000000886179 -651.950550526575 -0.000001154150 -651.950634291872 -0.000083765298 -651.950634363449 -0.000000071577 -651.950634401358 -0.000000037908 -651.950634576917 -0.000000175559 -651.950634605547 -0.000000028630 -651.950634606667 -0.000000001120 -651.950634606781 -0.000000000114 -651.950634606792 -0.000000000012 -651.950634606779 0.000000000014 -651.950634607 13 6.485975411825e+02 -3.420665644175e+03 1.167740872777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13253 0.85917 0.97251 0.87594 1.34381 1.04265 0.98026 0.44941 0.22540 0.36185 1.17437 0.81374 0.75077 0.50848 0.90060 0.91033 0.78237 -0.03385 -0.16904 0.22215 1.17437 0.81374 0.75077 0.50847 0.90061 0.91033 0.78237 -0.03387 -0.16901 0.22216 1.17439 0.81383 0.75745 0.45637 0.91985 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0.23000 0.51698 0.27283 0.51698 0.27283 0.50897 0.20249 0.50897 0.20249 0.51675 0.24556 0.51675 0.24556 0.51526 0.24729 0.51526 0.24729 0.51564 0.24945 0.51564 0.24945 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C C C C C C C H H H H H H H H H H -0.243531 0.140089 0.140060 0.479759 0.479769 -0.092662 -0.408276 -0.408278 -0.346065 -0.346052 -0.415153 -0.415158 -0.246010 -0.246014 -0.245020 -0.245020 0.210193 0.210194 0.288540 0.288542 0.237690 0.237690 0.237446 0.237446 0.234911 0.234910 0.00000 4.34568989e-05 -1.30638855e+00 -3.20952815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -3.3205 -0.8158 3.4193 -69.6220 -88.0789 -98.0641 0.0010 0.0013 -4.3153 15.6330 -2.8239 -12.8091 0.0010 0.0013 -4.3153 -0.0022 -37.1631 29.0553 0.0006 0.5742 -8.0207 -0.0028 2.3439 3.5703 -0.0006 -3114.0294 -1102.3304 -152.8795 -0.0490 -0.0302 -0.0493 -3.4973 -0.0692 37.3233 -695.6175 -707.1526 -229.3296 -10.5012 -0.0166 -0.0255 0 -651.9506346 4.098E-9 1.183E-5 11.6227757,-2.0995111,-9.5232646,0.0007098,0.0009635,-3.2083484 C01 [X(C15H10O1)] 0.0000435 -1.3063886 -0.3209528 @ -0.000007187 -0.000027358 0.000001431 -0.000004903 0.000015951 -0.000002290 0.000005574 0.000011931 0.000000190 0.000029837 -0.000023228 -0.000001262 -0.000029490 -0.000022203 -0.000001564 -0.000000165 0.000023770 0.000004915 -0.000035222 0.000012364 -0.000008718 0.000035803 0.000012384 -0.000008802 -0.000011428 -0.000005850 0.000003161 0.000016227 -0.000005594 0.000000329 -0.000023061 0.000011110 0.000003700 0.000023993 0.000011124 0.000003324 0.000011308 0.000012990 -0.000000272 -0.000011974 0.000012958 -0.000000243 0.000008661 -0.000013706 0.000001156 -0.000009054 -0.000014730 0.000001930 0.000005889 -0.000002744 -0.000001047 -0.000005783 -0.000002699 -0.000001178 0.000003882 -0.000000259 0.000002840 -0.000003402 -0.000001849 0.000002720 0.000002721 -0.000001220 -0.000001867 -0.000002573 -0.000001364 -0.000001971 -0.000004209 -0.000004090 0.000002329 0.000004465 -0.000004312 0.000002458 -0.000001479 0.000003374 -0.000000487 0.000001572 0.000003249 -0.000000782 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,4,5,2,3,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5s7;s2;s3;s4;s5;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000016679 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C15H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,4,5,2,3,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5s7;s2;s3;s4;s5;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3757.inp" -scrdir="/scratch/" chk=000016679-Freq.chk nprocshared=8 mem=21GB #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 000016679 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000016 0.019194 0.004969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.747901e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.3765913817 180 424 180 54 54 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,4,5,2,3,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5s7;s2;s3;s4;s5;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.381459 0.000000 2.381425 2.677974 0.000000 3.724463 1.437496 3.292416 0.000000 3.724436 3.292422 1.437495 3.276219 0.000000 1.279395 1.506655 1.506649 2.643219 2.643217 0.000000 4.464037 2.587477 3.220566 1.457726 2.573603 3.230611 0.000000 4.464029 3.220573 2.587474 2.573603 1.457726 3.230612 1.373067 0.000000 2.696089 1.427233 3.868923 2.460683 4.677113 2.458707 3.847233 4.629424 0.000000 2.696010 3.868914 1.427229 4.677103 2.460685 2.458686 4.629418 3.847233 4.828852 0.000000 4.818204 2.463338 4.708478 1.433364 4.664047 3.904106 2.439851 3.769438 2.793683 6.069506 0.000000 4.818156 4.708483 2.463332 4.664050 1.433363 3.904097 3.769443 2.439857 6.069513 2.793682 6.012668 0.000000 4.087336 2.479232 5.117774 2.862013 5.719625 3.786156 4.313119 5.374068 1.403118 6.173602 2.433116 7.136227 0.000000 4.087256 5.117771 2.479228 5.719621 2.862017 3.786137 5.374069 4.313123 6.173604 1.403118 7.136224 2.433118 7.485140 0.000000 4.980256 2.863501 5.464430 2.483361 5.715443 4.360072 3.757461 5.022386 2.436559 6.707773 1.401392 7.113119 1.418258 7.909101 0.000000 4.980186 5.464431 2.863493 5.715443 2.483361 4.360056 5.022390 3.757467 6.707778 2.436556 7.113118 1.401394 7.909101 1.418257 8.088349 0.000000 5.512681 3.500458 4.296265 2.150357 3.494975 4.302979 1.098908 2.094974 4.604387 5.691093 2.529214 4.508657 4.791075 6.348000 3.930006 5.846818 0.000000 5.512669 4.296270 3.500457 3.494975 2.150358 4.302979 2.094974 1.098908 5.691098 4.604390 4.508650 2.529224 6.347997 4.791084 5.846811 3.930018 2.316943 0.000000 2.267809 2.155567 4.028196 3.436195 5.096491 2.563198 4.731976 5.322492 1.093750 4.698591 3.886952 6.411541 2.176054 6.091121 3.435610 6.839467 5.579049 6.414401 0.000000 2.267716 4.028180 2.155567 5.096477 3.436198 2.563174 5.322483 4.731975 4.698586 1.093751 6.411530 3.886953 6.091115 2.176056 6.839460 3.435610 6.414392 5.579050 4.324101 0.000000 5.806097 3.450237 5.406819 2.176898 5.093114 4.805605 2.593155 3.950922 3.890078 6.810356 1.096430 6.333335 3.427366 7.757862 2.163491 7.551275 2.197995 4.452470 4.983226 7.267355 0.000000 5.806056 5.406829 3.450232 5.093124 2.176897 4.805601 3.950934 2.593165 6.810368 3.890077 6.333341 1.096431 7.757869 3.427368 7.551281 2.163492 4.452485 2.198011 7.267369 4.983227 6.471172 0.000000 4.695348 3.465686 6.026569 3.956978 6.737703 4.627919 5.407764 6.458139 2.170213 6.967232 3.429434 8.144894 1.095038 8.315245 2.187209 8.843276 5.859270 7.440595 2.512280 6.749986 4.337372 8.806421 0.000000 4.695259 6.026562 3.465682 6.737698 3.956982 4.627898 6.458139 5.407770 6.967231 2.170213 8.144890 3.429438 8.315243 1.095039 8.843274 2.187211 7.440598 5.859281 6.749987 2.512281 8.806414 4.337376 9.077208 0.000000 6.039793 3.958814 6.546916 3.471217 6.731520 5.454629 4.609517 5.932001 3.433159 7.798380 2.169891 8.109014 2.188180 8.988107 1.095343 9.128100 4.576044 6.668171 4.349223 7.925847 2.492957 8.480438 2.528857 9.927618 0.000000 6.039720 6.546917 3.958805 6.731522 3.471216 5.454613 5.932006 4.609523 7.798384 3.433157 8.109014 2.169891 8.988108 2.188179 9.128101 1.095343 6.668180 4.576056 7.925854 4.349223 8.480433 2.492956 9.927621 2.528860 10.153177 0.000000 C15H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,4,5,2,3,6,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:26O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s3;s1s2s3;s4;s5s7;s2;s3;s4;s5;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2382173 0.3761723 0.2927060 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= 6786 NPrTT= 35346 LenC2= 6280 LenP2D= 21572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.07D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -651.733478812705 -651.790392606763 -0.056913794058 -651.793992370314 -0.003599763551 -650.995274640066 0.798717730248 -651.895393630561 -0.900118990495 -651.900386704447 -0.004993073886 -651.924937571941 -0.024550867494 -651.950106144329 -0.025168572388 -651.950509655743 -0.000403511414 -651.950548680558 -0.000039024816 -651.950556642937 -0.000007962378 -651.950639532531 -0.000082889595 -651.950639467459 0.000000065072 -651.950639675417 -0.000000207959 -651.950639792118 -0.000000116701 -651.950639825817 -0.000000033699 -651.950639826730 -0.000000000913 -651.950639826908 -0.000000000178 -651.950639826950 -0.000000000041 -651.950639826939 0.000000000011 -651.950639827 20 6.485975182098e+02 -3.420665625252e+03 1.167740875833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 2818572288 MDV= 2685763476 LenX= 2685763476 LenY= 2685730635 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.40D-15 1.23D-09 XBig12= 1.03D+03 2.44D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.40D-15 1.23D-09 XBig12= 1.83D+02 2.13D+00. 78 vectors produced by pass 2 Test12= 8.40D-15 1.23D-09 XBig12= 1.05D+00 1.09D-01. 78 vectors produced by pass 3 Test12= 8.40D-15 1.23D-09 XBig12= 5.90D-04 3.55D-03. 63 vectors produced by pass 4 Test12= 8.40D-15 1.23D-09 XBig12= 1.72D-07 3.16D-05. 13 vectors produced by pass 5 Test12= 8.40D-15 1.23D-09 XBig12= 2.69D-11 5.12D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.23D-09 XBig12= 5.66D-15 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 391 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.217 0.000 176.241 0.000 2.864 64.806 616.149 0.000 443.661 0.000 -0.594 102.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1178.100S 2017-04-22T22:57:31.000+02:00 -18.74141 -9.98714 -9.93735 -9.93733 -9.92909 -9.92908 -9.92249 -9.92205 -9.92096 -9.92096 -9.91861 -9.91860 -9.91707 -9.91706 -9.91139 -9.91139 -0.93878 -0.79919 -0.79051 -0.74008 -0.70257 -0.70132 -0.69139 -0.66244 -0.59604 -0.59434 -0.55237 -0.54833 -0.52086 -0.51047 -0.46114 -0.45061 -0.44051 -0.42701 -0.41466 -0.39703 -0.38883 -0.38324 -0.38092 -0.37071 -0.35736 -0.34957 -0.34081 -0.32661 -0.32035 -0.31658 -0.30646 -0.30453 -0.28985 -0.25174 -0.23903 -0.23318 -0.20250 -0.19991 -0.10094 -0.09550 -0.04566 -0.03920 0.00576 0.01992 0.08776 0.09771 0.09902 0.10527 0.10749 0.12167 0.12833 0.13030 0.13163 0.14344 0.16319 0.17968 0.18192 0.19023 0.19755 0.20843 0.20869 0.21232 0.22980 0.24501 0.25067 0.25483 0.26062 0.26348 0.27309 0.28380 0.29111 0.29730 0.30881 0.31733 0.31736 0.33241 0.33333 0.34681 0.35340 0.35888 0.35990 0.36599 0.36616 0.36902 0.38165 0.38461 0.39071 0.39668 0.39695 0.40071 0.41617 0.41690 0.42588 0.43960 0.44023 0.45327 0.46763 0.47758 0.49143 0.51056 0.52357 0.53777 0.53788 0.54773 0.55518 0.56301 0.58050 0.59154 0.61116 0.63770 0.64228 0.65710 0.66848 0.69982 0.72966 0.73538 0.77766 0.77877 0.81607 0.82860 0.84353 0.85411 0.89139 0.90872 0.93334 0.95299 0.96133 0.96638 0.98223 0.99079 1.00320 1.03050 1.03222 1.07886 1.09280 1.11297 1.15832 1.15917 1.18963 1.22244 1.25301 1.27480 1.30942 1.31677 1.43024 1.45569 1.49715 1.69607 22.23665 22.43042 22.47954 22.55727 22.55869 22.56205 22.57361 22.62477 22.66930 22.67542 22.70811 22.71775 22.76849 22.77015 22.77699 41.56229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C C C C C C C H H H H H H H H H H -0.243547 0.140085 0.140055 0.479749 0.479759 -0.092582 -0.408262 -0.408265 -0.346103 -0.346091 -0.415204 -0.415209 -0.246032 -0.246035 -0.244982 -0.244981 0.210186 0.210187 0.288573 0.288574 0.237710 0.237710 0.237455 0.237455 0.234898 0.234898 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.243547 0.140085 0.140055 0.479749 0.479759 -0.092582 -0.198076 -0.198078 -0.057531 -0.057517 -0.177494 -0.177499 -0.008576 -0.008580 -0.010084 -0.010084 0.00000 3.41538612e-05 1.28599404e+00 -3.94811008e-01 2.93216714e+02 -6.66613771e-05 1.76240760e+02 -7.81480590e-05 2.86366511e+00 6.48056507e+01 -7.0275 -0.0007 -0.0007 -0.0005 6.4733 7.6714 26.1512 84.7129 120.7482 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1511 84.7010 120.7467 202.5672 217.9467 248.3471 314.4619 314.8295 389.3882 407.0574 409.2649 478.5507 489.0844 499.5675 546.5234 578.4184 588.0220 622.2175 664.5319 672.2511 722.2969 740.7837 759.4511 783.3237 806.2383 811.0157 833.1681 860.3161 895.1114 907.9483 921.4802 975.2962 981.0503 1001.3164 1005.2116 1008.7547 1040.4351 1055.7495 1092.1437 1115.1335 1153.0933 1170.1010 1178.2387 1182.8646 1228.7583 1246.4666 1253.4459 1289.5469 1312.7774 1396.5653 1398.5909 1408.8708 1415.0621 1466.3936 1477.9076 1489.4004 1500.3694 1563.6431 1566.7928 1606.2529 1606.8966 1646.3668 3089.5126 3115.8025 3123.6203 3124.5452 3140.6091 3140.8411 3157.8871 3158.1908 3172.0172 3172.9926 6.4426 3.9188 5.0357 4.8223 3.9005 4.7768 5.6187 6.9678 3.6150 3.6615 8.5733 3.5121 3.1282 7.2779 5.6565 6.1540 3.0156 6.8850 5.7474 3.8682 5.8333 1.3568 2.0661 1.6840 3.0470 4.6492 1.4270 3.9224 1.5533 1.6933 6.6554 1.3562 1.3962 1.3656 1.3643 1.3569 2.9432 2.0805 3.1652 1.9771 2.0287 1.7954 1.0788 1.2787 2.0874 1.4265 1.6508 2.8387 1.4639 8.4629 3.9992 2.0423 1.7813 1.7827 2.3103 2.8906 9.4628 7.1655 7.1669 5.9228 5.8503 7.1838 1.0838 1.0936 1.0870 1.0871 1.0898 1.0899 1.0946 1.0947 1.0983 1.0983 0.0026 0.0166 0.0433 0.1166 0.1092 0.1736 0.3274 0.4069 0.3229 0.3575 0.8461 0.4739 0.4409 1.0702 0.9954 1.2131 0.6143 1.5705 1.4954 1.0300 1.7931 0.4387 0.7021 0.6088 1.1669 1.8017 0.5836 1.7105 0.7332 0.8225 3.3296 0.7600 0.7917 0.8067 0.8122 0.8135 1.8771 1.3663 2.2244 1.4485 1.5893 1.4483 0.8824 1.0541 1.8569 1.3058 1.5281 2.7813 1.4865 9.7251 4.6090 2.3885 2.1016 2.2586 2.9732 3.7780 12.5506 10.3222 10.3658 9.0033 8.9002 11.4726 6.0952 6.2553 6.2488 6.2530 6.3332 6.3345 6.4315 6.4332 6.5112 6.5150 2.9744 0.1961 1.2272 0.0044 2.6987 1.4722 6.5245 2.5066 1.4755 1.8685 3.8317 0.5417 16.6251 0.4184 0.0004 0.8380 0.0503 7.7516 3.9720 24.2923 0.2948 61.7896 1.0874 1.2603 14.8141 3.4086 95.3753 8.1501 1.4678 10.3120 13.9979 0.9647 9.0015 0.9300 1.2388 1.0765 2.3246 7.4939 2.9693 2.0502 20.1417 0.6550 1.0310 0.3964 23.6716 0.8808 0.1635 89.3352 1.7666 49.0083 33.2001 1.6342 16.1764 0.3158 6.5769 7.4702 125.5423 25.3000 2.4031 0.7487 13.0250 1.5761 0.1697 20.4699 0.2957 18.0438 1.1351 31.6594 30.7861 2.3722 48.6605 2.1902 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.07 0.36 -0.01 0.00 0.04 0.01 0.00 0.04 -0.01 0.00 0.05 0.01 0.00 0.05 0.00 0.02 0.17 0.00 -0.01 0.18 0.00 -0.01 0.18 -0.04 -0.01 -0.09 0.04 -0.01 -0.09 -0.02 -0.01 -0.05 0.02 -0.01 -0.05 -0.06 -0.01 -0.22 0.06 -0.01 -0.22 -0.05 -0.01 -0.19 0.05 -0.01 -0.19 0.00 -0.02 0.26 0.00 -0.02 0.26 -0.05 -0.01 -0.09 0.05 -0.01 -0.09 -0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.08 -0.01 -0.32 0.08 -0.01 -0.32 -0.05 -0.02 -0.28 0.05 -0.02 -0.28 -0.03 0.00 0.00 0.01 -0.01 0.05 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