Gaussian 09 GINC-KIMIK2154 CBGUSER 000002345 EM64L-G09RevD.01 17-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 200.14859999999993 0 1 AuxInfo=1/0/N:13,16,9,10,14,15,6,7,11,12,4,3,5,8,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1/rA:28OO1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3;s3;s1s2s5;s6;s7;s5;s5;s9s10;s11;s12;s14s15;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5311.inp" -scrdir="/scratch/" chk=000002345.chk nprocshared=12 mem=21GB #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 000002345 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 15 16 4 8 8 4 6 7 17 18 8 11 12 9 19 10 20 13 21 13 22 14 23 15 24 25 16 26 16 27 28 1.4316 1.3683 1.2382 1.5005 1.3903 1.3903 1.097 1.0971 1.4541 1.3948 1.3949 1.3948 1.0864 1.3949 1.0866 1.3948 1.0861 1.3948 1.0861 1.3949 1.0869 1.3948 1.0864 1.0862 1.3948 1.0861 1.3948 1.0862 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 4 4 6 1 1 1 3 3 17 8 8 11 3 3 9 3 3 10 1 1 2 6 6 13 7 7 13 5 5 14 5 5 15 9 9 10 11 11 16 12 12 16 14 14 15 1 3 3 3 4 4 4 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 8 6 7 7 3 17 18 17 18 18 11 12 12 9 19 19 10 20 20 2 5 5 13 21 21 13 22 22 14 23 23 15 24 24 10 25 25 16 26 26 16 27 27 15 28 28 116.8821 119.6709 119.6722 120.657 109.0582 109.6364 109.633 110.3051 110.2985 107.895 119.9905 120.0117 119.9978 119.67 120.9366 119.3932 119.6689 120.9365 119.3945 123.9642 111.5869 124.4489 120.0 120.0033 119.9966 120.001 120.006 119.993 120.0038 121.1908 118.8054 120.001 122.5612 117.4378 120.0031 119.9982 119.9987 119.9936 120.0131 119.9933 119.9973 120.0351 119.9676 120.0064 119.9968 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 6 6 6 7 7 7 4 4 7 7 4 4 6 6 11 11 12 12 8 8 12 12 8 8 11 11 3 3 19 19 3 3 20 20 6 6 21 21 7 7 22 22 5 5 23 23 5 5 24 24 11 11 26 26 12 12 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 4 8 8 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 17 18 2 5 1 17 18 1 17 18 9 19 9 19 10 20 10 20 1 2 1 2 14 23 14 23 15 24 15 24 13 21 13 21 13 22 13 22 10 25 10 25 9 25 9 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 179.9937 59.1248 -59.1477 0.0058 -179.9405 -90.0058 30.4533 149.5435 89.9916 -149.5494 -30.4591 179.9976 0.1429 0.0003 -179.8544 -179.9938 -0.1386 0.0035 179.8587 179.9466 0.0007 -0.0251 -179.971 -179.9812 0.0246 -0.0095 179.9963 179.9765 -0.0272 0.0047 -179.9989 -0.0002 -179.9589 179.8568 -0.102 -0.0075 179.9627 -179.865 0.1052 -0.0038 -179.9835 179.955 -0.0248 0.0077 179.9874 -179.9625 0.0172 0.0095 -179.9993 -179.9962 -0.0049 0.0 179.9953 -179.9965 -0.0013 -0.0047 179.996 -179.996 0.0047 0.0 179.9993 -179.9953 0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6441 LenP2D= 21416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.42D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00759 0.01274 0.01373 0.01624 0.01916 0.02111 0.02154 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02170 0.02187 0.02190 0.02212 0.05480 0.05923 0.06625 0.10821 0.13190 0.13807 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16029 0.18997 0.21980 0.22000 0.22000 0.22017 0.22234 0.22813 0.23593 0.24707 0.25002 0.25037 0.26631 0.30832 0.33119 0.34009 0.34211 0.35139 0.35181 0.35220 0.35256 0.35262 0.35269 0.35270 0.35272 0.35317 0.35406 0.40104 0.42214 0.42300 0.42683 0.43272 0.45606 0.46491 0.46493 0.46503 0.46523 0.46719 0.47149 0.51297 0.52314 0.86774 RFO step: Lambda=-1.01401943D-06. 1 2 0.00064506 0.00000038 0.00000213 0.00000211 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 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.84440 2.64721 2.37625 2.84865 2.67934 2.67934 2.08701 2.08701 2.81897 2.68258 2.68232 2.66898 2.07257 2.66898 2.07257 2.67302 2.07034 2.67302 2.07034 2.66373 2.06934 2.66586 2.06643 2.07072 2.67520 2.06978 2.67467 2.06998 2.07090 2.00914 2.10323 2.10323 2.07673 1.87665 1.87922 1.87922 1.96781 1.96780 1.88918 2.05812 2.12988 2.09518 2.10473 2.08473 2.09372 2.10473 2.08473 2.09372 2.13983 1.95579 2.18757 2.09471 2.09349 2.09498 2.09471 2.09349 2.09498 2.09384 2.06881 2.12054 2.08969 2.07879 2.11471 2.09075 2.09621 2.09621 2.09412 2.09396 2.09511 2.09752 2.09197 2.09369 2.09601 2.09379 2.09338 3.14130 1.01642 -1.01701 0.00061 3.14096 -1.57019 0.49849 2.64431 1.57037 -2.64413 -0.49832 3.13694 -0.00271 -0.00363 3.13991 -3.13695 0.00270 0.00362 -3.13991 -3.14101 -0.00069 0.00058 3.14090 -3.14156 0.00000 0.00003 -3.14159 3.14157 0.00001 -0.00003 -3.14159 0.00151 3.13990 3.14115 -0.00364 -0.00150 -3.13989 -3.14114 0.00365 0.00067 3.13815 -3.13772 -0.00024 -0.00067 -3.13815 3.13772 0.00024 -0.00002 3.14157 -3.14159 0.00001 0.00002 -3.14157 3.14158 -0.00002 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 -0.00002 -0.00043 0.00003 0.00012 0.00002 0.00002 0.00004 0.00004 0.00018 -0.00008 0.00004 0.00012 0.00001 0.00012 0.00001 0.00007 0.00003 0.00007 0.00003 0.00013 0.00002 0.00015 0.00002 0.00003 0.00006 0.00002 0.00011 0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00006 0.00000 0.00003 0.00002 -0.00004 -0.00004 0.00003 0.00008 0.00002 -0.00010 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00002 0.00007 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00010 0.00009 -0.00018 0.00008 0.00012 -0.00021 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00003 -0.00009 0.00003 0.00006 0.00000 0.00003 -0.00003 -0.00004 0.00004 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 -0.00004 0.00004 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00077 -0.00043 -0.00014 0.00055 -0.00001 -0.00001 0.00001 0.00001 -0.00009 -0.00013 0.00011 0.00027 -0.00008 0.00027 -0.00008 0.00009 0.00000 0.00009 0.00000 0.00020 -0.00001 0.00027 0.00000 -0.00001 0.00011 -0.00004 0.00010 -0.00003 0.00001 0.00076 -0.00008 -0.00008 0.00015 0.00024 0.00019 0.00018 -0.00025 -0.00025 -0.00010 0.00041 -0.00012 -0.00029 -0.00008 0.00029 -0.00021 -0.00008 0.00029 -0.00021 0.00040 -0.00002 -0.00038 -0.00001 0.00010 -0.00009 -0.00001 0.00010 -0.00009 0.00018 0.00063 -0.00081 0.00025 0.00087 -0.00113 0.00002 -0.00001 -0.00001 0.00007 -0.00006 -0.00001 -0.00008 0.00008 0.00000 -0.00014 0.00005 0.00009 0.00000 0.00004 -0.00005 -0.00051 0.00055 -0.00011 0.00013 -0.00034 0.00011 0.00035 -0.00012 0.00040 0.00018 0.00018 -0.00004 -0.00040 -0.00018 -0.00018 0.00004 -0.00055 0.00055 -0.00055 0.00055 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00019 -0.00007 0.00003 0.00015 0.00019 0.00007 -0.00003 -0.00016 0.00019 0.00014 0.00007 0.00002 -0.00019 -0.00014 -0.00007 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00046 -0.00069 0.00010 -0.00011 -0.00004 -0.00004 0.00010 0.00010 0.00054 -0.00019 -0.00010 0.00000 0.00008 0.00000 0.00008 0.00004 0.00006 0.00004 0.00006 0.00008 0.00005 0.00009 0.00004 0.00008 0.00001 0.00008 0.00013 0.00004 0.00007 -0.00054 -0.00009 -0.00009 0.00019 -0.00019 0.00016 0.00017 -0.00021 -0.00021 0.00031 0.00010 0.00020 -0.00030 -0.00010 0.00019 -0.00010 -0.00010 0.00019 -0.00010 -0.00042 0.00032 0.00010 -0.00003 -0.00002 0.00004 -0.00003 -0.00002 0.00004 0.00027 0.00026 -0.00053 0.00019 0.00031 -0.00050 0.00006 -0.00003 -0.00003 0.00004 -0.00019 0.00016 0.00007 -0.00024 0.00017 -0.00027 0.00003 0.00023 -0.00003 0.00023 -0.00029 -0.00006 0.00006 0.00005 0.00001 0.00010 0.00002 -0.00003 0.00006 -0.00039 0.00011 -0.00035 0.00015 0.00039 -0.00011 0.00035 -0.00015 -0.00006 0.00007 -0.00006 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 0.00018 -0.00002 -0.00032 -0.00048 -0.00018 0.00003 0.00032 -0.00059 -0.00026 -0.00030 0.00004 0.00060 0.00026 0.00030 -0.00004 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 -0.00031 -0.00112 -0.00003 0.00045 -0.00005 -0.00005 0.00011 0.00011 0.00045 -0.00032 0.00001 0.00027 0.00000 0.00027 -0.00001 0.00013 0.00006 0.00013 0.00005 0.00028 0.00004 0.00036 0.00004 0.00007 0.00012 0.00004 0.00024 0.00001 0.00008 0.00022 -0.00017 -0.00017 0.00034 0.00005 0.00035 0.00034 -0.00044 -0.00045 0.00022 0.00050 0.00008 -0.00059 -0.00017 0.00048 -0.00031 -0.00017 0.00048 -0.00031 -0.00002 0.00030 -0.00027 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00004 0.00046 0.00089 -0.00135 0.00044 0.00118 -0.00162 0.00009 -0.00004 -0.00004 0.00010 -0.00025 0.00014 -0.00001 -0.00016 0.00017 -0.00040 0.00008 0.00032 -0.00003 0.00027 -0.00034 -0.00058 0.00061 -0.00006 0.00015 -0.00025 0.00012 0.00033 -0.00007 0.00001 0.00029 -0.00017 0.00011 -0.00001 -0.00029 0.00017 -0.00011 -0.00061 0.00062 -0.00060 0.00062 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00028 0.00011 0.00001 -0.00017 -0.00029 -0.00011 -0.00001 0.00017 -0.00040 -0.00012 -0.00023 0.00006 0.00040 0.00012 0.00023 -0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 2.84409 2.64609 2.37622 2.84909 2.67929 2.67929 2.08712 2.08712 2.81942 2.68226 2.68233 2.66925 2.07257 2.66925 2.07257 2.67315 2.07039 2.67315 2.07039 2.66400 2.06938 2.66622 2.06646 2.07079 2.67532 2.06982 2.67491 2.06999 2.07098 2.00936 2.10306 2.10306 2.07706 1.87670 1.87957 1.87957 1.96737 1.96736 1.88940 2.05862 2.12996 2.09460 2.10456 2.08521 2.09341 2.10456 2.08521 2.09341 2.13980 1.95609 2.18730 2.09467 2.09357 2.09494 2.09467 2.09357 2.09493 2.09429 2.06970 2.11919 2.09014 2.07997 2.11308 2.09084 2.09617 2.09617 2.09422 2.09371 2.09525 2.09751 2.09181 2.09386 2.09561 2.09387 2.09371 3.14127 1.01670 -1.01735 0.00003 3.14158 -1.57024 0.49864 2.64406 1.57049 -2.64381 -0.49838 3.13696 -0.00242 -0.00379 3.14002 -3.13696 0.00242 0.00379 -3.14002 3.14156 -0.00007 -0.00003 3.14152 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00179 3.14001 3.14116 -0.00381 -0.00179 -3.14001 -3.14115 0.00381 0.00026 3.13803 -3.13795 -0.00018 -0.00027 -3.13804 3.13795 0.00018 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000429 0.000062 0.002532 0.000645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.058495e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 15 16 4 8 8 4 6 7 17 18 8 11 12 9 19 10 20 13 21 13 22 14 23 15 24 25 16 26 16 27 28 1.5052 1.4008 1.2575 1.5074 1.4178 1.4178 1.1044 1.1044 1.4917 1.4196 1.4194 1.4124 1.0968 1.4124 1.0968 1.4145 1.0956 1.4145 1.0956 1.4096 1.095 1.4107 1.0935 1.0958 1.4157 1.0953 1.4154 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = -0.0004|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 4 4 6 1 1 1 3 3 17 8 8 11 3 3 9 3 3 10 1 1 2 6 6 13 7 7 13 5 5 14 5 5 15 9 9 10 11 11 16 12 12 16 14 14 15 1 3 3 3 4 4 4 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 8 6 7 7 3 17 18 17 18 18 11 12 12 9 19 19 10 20 20 2 5 5 13 21 21 13 22 22 14 23 23 15 24 24 10 25 25 16 26 26 16 27 27 15 28 28 115.115 120.506 120.5064 118.9876 107.5243 107.6711 107.6716 112.7472 112.7468 108.2423 117.9216 122.0332 120.0452 120.5923 119.4464 119.9613 120.5923 119.4463 119.9614 122.603 112.0585 125.3385 120.0181 119.9482 120.0335 120.018 119.9482 120.0334 119.9682 118.5338 121.498 119.7306 119.1057 121.1637 119.7914 120.1041 120.1041 119.9841 119.975 120.0409 120.1792 119.8613 119.9595 120.0928 119.9651 119.9421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 8 8 4 4 6 6 6 7 7 7 4 4 7 7 4 4 6 6 11 11 12 12 8 8 12 12 8 8 11 11 3 3 19 19 3 3 20 20 6 6 21 21 7 7 22 22 5 5 23 23 5 5 24 24 11 11 26 26 12 12 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 4 8 8 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 17 18 2 5 1 17 18 1 17 18 9 19 9 19 10 20 10 20 1 2 1 2 14 23 14 23 15 24 15 24 13 21 13 21 13 22 13 22 10 25 10 25 9 25 9 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 179.9833 58.2366 -58.2704 0.0347 179.964 -89.9651 28.5616 151.508 89.9756 -151.4977 -28.5514 179.7337 -0.1551 -0.2078 179.9034 -179.734 0.1549 0.2076 -179.9036 180.0332 -0.0398 0.0331 179.9601 -179.9982 0.0001 0.0019 -179.9998 179.9985 0.0004 -0.0016 -179.9998 0.0865 179.9029 179.9747 -0.2088 -0.086 -179.9026 -179.9743 0.2091 0.0382 179.8028 -179.7781 -0.0135 -0.0384 -179.803 179.7781 0.0135 -0.0014 179.999 180.0003 0.0007 0.0009 -179.9989 179.999 -0.0009 0.0007 -179.9994 -179.9997 0.0002 -0.0004 -180.0003 179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 200.14859999999993 AuxInfo=1/0/N:13,16,9,10,14,15,6,7,11,12,4,3,5,8,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1/rA:28OO1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3;s3;s1s2s5;s6;s7;s5;s5;s9s10;s11;s12;s14s15;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301851 0.000000 2.388263 4.194152 0.000000 1.431592 2.718881 1.500502 0.000000 2.334682 2.384237 4.709332 3.662953 0.000000 3.216522 5.023370 1.390334 2.499989 5.399891 0.000000 3.216361 5.023381 1.390266 2.499947 5.400387 2.416001 0.000000 1.368306 1.238216 3.662724 2.386029 1.454108 4.463563 4.463506 0.000000 4.438577 6.377499 2.407972 3.781670 6.577243 1.394793 2.789700 5.749765 0.000000 4.438472 6.377545 2.407950 3.781677 6.577653 2.789673 1.394852 5.749741 2.415901 0.000000 3.633137 2.857839 6.021011 4.844896 1.394775 6.713683 6.714589 2.467265 7.931622 7.932398 0.000000 2.655986 3.619826 4.735893 4.085418 1.394861 5.293622 5.294287 2.467603 6.270090 6.270633 2.415868 0.000000 4.937389 6.956404 2.780425 4.280928 7.093190 2.415878 2.415902 6.295048 1.394822 1.394777 8.475562 6.705463 0.000000 4.748996 4.250721 7.111927 6.066557 2.415955 7.736526 7.737800 3.746390 8.866646 8.867754 1.394876 2.789677 9.381307 0.000000 4.050520 4.796244 6.062533 5.479022 2.415929 6.542254 6.543405 3.746534 7.417474 7.418462 2.789623 1.394800 7.818904 2.415933 0.000000 4.914809 5.048360 7.129430 6.330483 2.789599 7.662626 7.664021 4.243707 8.641159 8.642378 2.415835 2.415839 9.091595 1.394780 1.394809 0.000000 2.075666 2.687373 2.144145 1.097007 4.005681 2.641396 3.355939 2.667216 4.011245 4.513940 5.048328 4.592545 4.773794 6.322410 5.964686 6.709486 0.000000 2.075707 2.687583 2.144147 1.097118 4.006389 3.356003 2.641327 2.667374 4.513931 4.011234 5.049421 4.593315 4.773770 6.323760 5.965814 6.710862 1.773901 0.000000 3.312816 4.851849 2.160205 2.717209 5.288006 1.086447 3.404611 4.370975 2.147860 3.876074 6.514986 5.281621 3.396313 7.540677 6.504654 7.536094 2.455124 3.697544 0.000000 3.312620 4.851900 2.160236 2.717209 5.288971 3.404726 1.086560 4.370926 3.876214 2.148019 6.516699 5.282891 3.396439 7.543060 6.506798 7.538692 3.697497 2.455021 4.309302 0.000000 5.248939 7.133870 3.393039 4.652445 7.276948 2.154050 3.875753 6.510157 1.086053 3.400057 8.605574 6.921842 2.154004 9.493085 7.998280 9.223604 4.709588 5.459154 2.471111 4.962263 0.000000 5.248868 7.134012 3.393061 4.652510 7.277711 3.875760 2.154160 6.510204 3.400072 1.086087 8.606948 6.922834 2.153954 9.495039 8.000034 9.225758 5.459206 4.709619 4.962157 2.471308 4.296902 0.000000 4.040208 2.591615 6.366772 5.035329 2.167245 7.103436 7.104231 2.704674 8.398123 8.398816 1.086896 3.408732 8.976014 2.141969 3.876349 3.392627 5.098155 5.099163 6.854243 6.855746 9.085394 9.086625 0.000000 2.335108 3.965789 3.997201 3.661643 2.181077 4.485622 4.485848 2.728587 5.335500 5.335660 3.416935 1.086412 5.713303 3.875307 2.126555 3.382410 4.283271 4.283635 4.595960 4.596451 5.993420 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5PY 5PZ 6PX 6PY 6PZ 2 O 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 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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|27 H 1S|2S|28 H 1S|2S 1.13231 0.85932 0.94715 0.87812 0.98850 1.20564 1.26296 0.13418 0.39192 0.45840 1.13249 0.85920 0.97278 0.85252 1.30964 1.06421 1.01823 0.45081 0.21003 0.37950 1.17432 0.81392 0.75749 0.35840 0.86743 0.82018 0.93276 -0.04465 0.06254 -0.22914 1.17429 0.81410 0.74370 0.67267 0.76664 0.87838 0.99536 0.03348 0.10299 0.24624 1.17427 0.81384 0.75807 0.42346 0.92097 0.92587 0.80659 -0.09411 -0.16891 0.23086 1.17436 0.81401 0.75495 0.53088 0.87324 0.82036 0.94030 0.13842 0.19018 0.16891 1.17436 0.81401 0.75494 0.53095 0.87321 0.82039 0.94026 0.13830 0.19035 0.16880 1.17451 0.81385 0.80680 0.17834 0.85831 0.89048 0.74709 0.07009 0.09022 0.16326 1.17438 0.81411 0.75681 0.50191 0.86910 0.81497 0.94124 0.09346 0.16542 0.09985 1.17438 0.81411 0.75680 0.50192 0.86910 0.81494 0.94125 0.09360 0.16521 0.09991 1.17436 0.81399 0.75579 0.54004 0.92262 0.96622 0.73796 0.03979 0.18628 0.21551 1.17436 0.81396 0.75575 0.55030 0.96619 0.92558 0.73495 0.15997 0.03760 0.21848 1.17439 0.81414 0.75703 0.51337 0.88152 0.82167 0.92040 0.18086 0.20870 -0.03444 1.17437 0.81413 0.75628 0.50637 0.94714 0.92365 0.75714 0.14003 -0.03574 0.24239 1.17437 0.81411 0.75594 0.50591 0.92260 0.94901 0.75591 -0.05369 0.15934 0.24306 1.17441 0.81411 0.76039 0.50701 0.94077 0.93557 0.74035 0.08031 0.04172 0.23398 0.51627 0.25432 0.51623 0.25441 0.51999 0.23625 0.51995 0.23635 0.52047 0.24550 0.52045 0.24553 0.51481 0.21277 0.51499 0.20473 0.52018 0.24367 0.51981 0.24225 0.52006 0.24365 0.52015 0.24241 0.6713 -2.4010 0.0003 2.4931 -75.9317 -95.0840 -88.9359 2.1051 -0.0091 -0.0056 10.7189 -8.4335 -2.2853 2.1051 -0.0091 -0.0056 -51.2804 -30.4780 0.0019 -3.7835 -37.3029 0.0058 28.9607 5.3404 -0.0161 -0.0310 -5049.8775 -914.0966 -322.3641 -146.5043 -0.4649 77.8453 -0.0054 0.0204 -0.0521 -1010.8189 -985.8966 -208.9884 -0.0522 0.0626 -22.8378 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 0 0 200.14859999999993 AuxInfo=1/0/N:13,16,9,10,14,15,6,7,11,12,4,3,5,8,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1/rA:28OO1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3;s3;s1s2s5;s6;s7;s5;s5;s9s10;s11;s12;s14s15;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332769 0.000000 2.429896 4.212762 0.000000 1.505190 2.734143 1.507439 0.000000 2.399419 2.444673 4.821386 3.781136 0.000000 3.276411 5.074040 1.417844 2.540192 5.532663 0.000000 3.276515 5.074096 1.417845 2.540198 5.532564 2.443157 0.000000 1.400843 1.257459 3.720618 2.453128 1.491736 4.546548 4.546834 0.000000 4.504439 6.443941 2.458314 3.839748 6.717296 1.412364 2.823858 5.843492 0.000000 4.504516 6.443985 2.458315 3.839752 6.717216 2.823858 1.412363 5.843716 2.447409 0.000000 3.702961 2.892828 6.128817 4.944823 1.419561 6.849451 6.849219 2.494720 8.082249 8.082054 0.000000 2.772333 3.714994 4.929378 4.277345 1.419425 5.500577 5.500344 2.546809 6.480474 6.480279 2.459193 0.000000 5.009425 7.032463 2.841581 4.349014 7.239758 2.448359 2.448360 6.396939 1.414501 1.414502 8.635426 6.920605 0.000000 4.849080 4.301521 7.267378 6.204487 2.449723 7.921117 7.920706 3.796365 9.070193 9.069836 1.409583 2.834365 9.595537 0.000000 4.183029 4.890494 6.291603 5.688057 2.447641 6.791741 6.791305 3.829861 7.681305 7.680923 2.829780 1.410713 8.091218 2.452888 0.000000 5.041175 5.126749 7.337647 6.516128 2.826169 7.897278 7.896777 4.317238 8.895338 8.894895 2.446532 2.449672 9.356433 1.415653 1.415376 0.000000 2.120024 2.659125 2.186211 1.104397 4.075262 2.718252 3.429463 2.690755 4.109491 4.611707 5.089699 4.737429 4.884384 6.397134 6.121221 6.835166 0.000000 2.120029 2.659161 2.186206 1.104398 4.075042 3.429485 2.718214 2.691010 4.611723 4.109464 5.089363 4.737092 4.884381 6.396643 6.120724 6.834607 1.789693 0.000000 3.364369 4.889823 2.177634 2.743851 5.409950 1.096758 3.436683 4.441862 2.178269 3.920616 6.637621 5.476453 3.441987 7.710643 6.739647 7.755777 2.508983 3.750416 0.000000 3.364546 4.889923 2.177635 2.743859 5.409765 3.436682 1.096758 4.442379 3.920616 2.178270 6.637191 5.476033 3.441989 7.709888 6.738862 7.754865 3.750374 2.508911 4.341886 0.000000 5.318263 7.205338 3.448918 4.715933 7.419037 2.177151 3.919428 6.607193 1.095576 3.441032 8.760744 7.131170 2.179991 9.702469 8.264869 9.483475 4.811311 5.561438 2.507032 5.016185 0.000000 5.318381 7.205410 3.448919 4.715940 7.418909 3.919428 2.177151 6.607546 3.441032 1.095576 8.760425 7.130856 2.179992 9.701877 8.264239 9.482738 5.561411 4.811273 5.016184 2.507036 4.347624 0.000000 4.040296 2.548478 6.380480 5.038931 2.167804 7.149689 7.149548 2.665056 8.461931 8.461813 1.095050 3.440850 9.049720 2.190660 3.924527 3.449192 5.042477 5.042249 6.888587 6.888324 9.155819 9.155627 0.000000 2.403071 4.016109 4.177795 3.826773 2.172676 4.678289 4.678193 2.759936 5.535141 5.535062 3.443481 1.093506 5.919095 3.927728 2.186878 3.447928 4.408092 4.407877 4.773167 4.772995 6.191765 6.191641 4.331133 0.000000 6.067639 8.124088 3.937358 5.444793 8.245740 3.441702 3.441702 7.462267 2.180917 2.180918 9.652650 7.831304 1.095779 10.561841 8.932602 10.241240 5.960370 5.960366 4.347603 4.347604 2.512457 2.512456 10.104838 6.793349 0.000000 5.826543 4.964522 8.255826 7.115344 3.442837 8.923102 8.922651 4.668498 10.107028 10.106632 2.174691 3.929641 10.652088 1.095278 3.445171 2.180861 7.238417 7.237900 8.669682 8.668854 10.732421 10.731759 2.528984 5.023003 11.630949 0.000000 4.826128 5.852821 6.686881 6.304907 3.440817 7.083404 7.082912 4.717609 7.804846 7.804403 3.925159 2.174572 8.142971 3.444760 1.095384 2.179826 6.803290 6.802769 7.092220 7.091343 8.330838 8.330101 5.019904 2.522020 8.887143 4.349174 0.000000 6.109902 6.201466 8.366435 7.594465 3.922044 8.886623 8.886029 5.413052 9.828587 9.828053 3.438846 3.441235 10.268949 2.180541 2.180044 1.095875 7.917843 7.917218 8.741856 8.740779 10.380468 10.379570 4.357792 4.354442 11.111821 2.511329 2.509376 0.000000 1.2643901 0.2233004 0.2039345 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= 178 178 178 179 179 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6398 LenP2D= 21180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.05D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.966163114061 -689.965188339508 0.000974774553 -690.119995049768 -0.154806710260 -689.717265593534 0.402729456234 -690.198444566419 -0.481178972885 -690.229789524175 -0.031344957755 -690.231410837668 -0.001621313493 -690.231445094003 -0.000034256335 -690.231451058006 -0.000005964003 -690.231444073217 0.000006984789 -690.231444271127 -0.000000197910 -690.231444243975 0.000000027153 -690.231444383561 -0.000000139587 -690.231444397480 -0.000000013918 -690.231444397678 -0.000000000198 -690.231444397748 -0.000000000070 -690.231444397747 0.000000000001 -690.231444398 17 6.877793850506e+02 -3.539206790777e+03 1.195870111957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137916. IVT= 123486 IEndB= 123486 NGot= 2818572288 MDV= 2673600093 LenX= 2673600093 LenY= 2673565796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.64107734e-01 -9.44634961e-01 1.37506733e-04 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002409455 -0.022396248 -0.000045442 0.002482469 0.030297316 -0.000008764 -0.020215829 0.013059246 0.000047848 0.023586785 0.016216385 -0.000053183 0.003267262 -0.004514507 -0.000012674 0.003190469 -0.002269925 0.012340543 0.003221623 -0.002264399 -0.012445485 -0.007013271 -0.001892063 0.000073496 0.004554879 -0.003742952 0.011332480 0.004547450 -0.003691293 -0.011381118 -0.012712242 0.011296038 -0.000009537 0.005081147 -0.020585327 -0.000030470 0.010400368 -0.007802540 0.000022979 -0.008646119 0.005302157 0.000021794 0.001752345 -0.009174047 -0.000012625 -0.010343083 -0.009165332 0.000000192 -0.002280656 0.004994303 0.004071482 -0.002273337 0.004967629 -0.004003915 -0.003963350 0.003043135 0.004740499 -0.003926216 0.003025329 -0.004672741 0.002868471 -0.001940295 0.005670642 0.002854671 -0.001922952 -0.005655083 0.003959867 0.006196367 0.000003593 0.006271080 0.004722581 0.000001748 0.005478594 -0.003805423 -0.000000841 -0.005760541 0.002480708 0.000003177 0.001359246 -0.006086519 -0.000000426 -0.005332626 -0.004347372 0.000001832 0.030297316 0.008038584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.242912319092 -690.243074329803 -0.000162010711 -690.243074087964 0.000000241839 -690.243074611454 -0.000000523490 -690.243093482983 -0.000018871529 -690.243092031131 0.000001451853 -690.243093929835 -0.000001898705 -690.243093908250 0.000000021586 -690.243093956051 -0.000000047801 -690.243093956721 -0.000000000670 -690.243093956780 -0.000000000059 -690.243093956821 -0.000000000041 -690.243093957 12 6.867355529277e+02 -3.503456152259e+03 1.178691521493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137916. IVT= 123486 IEndB= 123486 NGot= 2818572288 MDV= 2673600093 LenX= 2673600093 LenY= 2673565796 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 V V -18.803265 -18.756761 -10.025801 -9.958677 -9.928117 -9.922964 -9.919624 -9.916434 -9.916159 -9.915914 -9.915841 -9.914542 -9.913899 -9.913847 -9.913543 -9.913515 -1.002409 -0.924897 -0.788525 -0.784579 -0.716786 -0.695294 -0.684240 -0.681718 -0.636129 -0.578546 -0.554591 -0.554009 -0.534317 -0.509884 -0.480462 -0.467230 -0.438701 -0.435294 -0.419893 -0.408525 -0.397562 -0.396818 -0.389322 -0.382180 -0.380459 -0.373753 -0.356445 -0.331977 -0.325239 -0.324673 -0.315334 -0.310549 -0.305765 -0.297707 -0.256137 -0.237985 -0.236519 -0.235623 -0.232794 -0.221965 -0.085557 -0.053503 -0.045742 -0.044493 0.003591 0.056104 0.089157 0.093790 0.099072 0.103357 0.109637 0.125450 0.125891 0.132990 0.133315 0.147513 0.149179 0.157683 0.160283 0.162348 0.175137 0.187788 0.205583 0.209261 0.215514 0.222079 0.241424 0.245158 0.258239 0.263762 0.265841 0.275741 0.278580 0.285112 0.290757 0.305389 0.313052 0.325870 0.326767 0.329730 0.346157 0.346888 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1.652683 1.623941 1.607243 1.694779 1.640401 1.485959 1.431331 1.525513 1.590841 1.292788 1.040270 1.469017 1.240971 1.504919 1.484595 1.327432 1.449718 2.039453 1.238392 1.192093 1.411720 1.242472 1.148261 1.457548 1.184672 1.644190 1.402849 1.377917 1.904465 2.227434 1.572310 1.286850 1.187728 1.177016 2.098854 1.785268 1.545331 1.391556 1.380895 1.917489 2.057088 1.222825 1.350377 1.392091 1.780775 1.408375 1.127508 1.131162 1.174083 1.229007 1.348207 1.450174 1.389082 1.390738 1.352723 2.372515 1.524839 1.185785 1.162085 0.904397 1.221881 1.733344 1.133241 1.491858 1.219806 1.342530 1.214144 1.540038 1.270205 1.665681 1.590950 1.252281 1.337844 1.970557 1.318273 1.318665 1.947003 1.643693 1.804643 1.720158 1.527382 1.652538 1.831249 1.508160 1.573287 1.833749 1.813731 1.947574 1.763921 1.877998 2.158521 2.079468 1.826773 2.130568 2.102710 2.022428 1.874873 1.526882 1.853557 2.222592 2.691056 1.954740 2.157970 2.294130 2.221172 2.443187 2.047820 3.273602 2.640549 1.846512 1.924927 2.840166 2.398158 2.796102 2.642591 2.170080 2.411918 2.736860 2.761018 2.881916 2.914301 2.957770 2.898586 2.956905 2.910002 2.946170 2.966416 2.976073 3.064472 2.930422 3.004125 2.940205 2.709957 2.606933 2.617356 2.551718 2.606979 2.789507 2.964976 2.794909 2.657838 2.773224 2.866570 2.954131 2.908698 5.047531 5.370502 57.410157 57.408178 57.408021 57.409623 57.406552 57.405719 57.400519 57.399868 57.388391 57.395234 57.389329 57.396347 57.380844 57.381213 105.849014 105.839868 6.867355529277D+02 PT1197.300S 2017-04-17T07:38:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.258504 -0.249416 0.486759 -0.427841 0.209099 -0.405606 -0.405571 0.207060 -0.231246 -0.231236 -0.352560 -0.337150 -0.237626 -0.225771 -0.226554 -0.228638 0.229415 0.229359 0.243755 0.243701 0.234032 0.234015 0.272420 0.280287 0.236150 0.237945 0.236286 0.237438 0.00000 -9.92296 -9.91962 -9.91643 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158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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|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|V|V -18.80327 -18.75676 -10.02580 -9.95868 -9.92812 -9.92296 -9.91962 -9.91643 -9.91616 -9.91591 -9.91584 -9.91454 -9.91390 -9.91385 -9.91354 -9.91351 -1.00241 -0.92490 -0.78852 -0.78458 -0.71679 -0.69529 -0.68424 -0.68172 -0.63613 -0.57855 -0.55459 -0.55401 -0.53432 -0.50988 -0.48046 -0.46723 -0.43870 -0.43529 -0.41989 -0.40852 -0.39756 -0.39682 -0.38932 -0.38218 -0.38046 -0.37375 -0.35644 -0.33198 -0.32524 -0.32467 -0.31533 -0.31055 -0.30576 -0.29771 -0.25614 -0.23798 -0.23652 -0.23562 -0.23279 -0.22196 -0.08556 -0.05350 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1S|2S|28 H 1S|2S 1.13244 0.85921 0.95339 0.90408 0.96855 1.17750 1.25668 0.16882 0.39764 0.46802 1.13253 0.85916 0.97471 0.86088 1.30562 1.04896 1.02085 0.45500 0.21553 0.38704 1.17438 0.81399 0.75594 0.39189 0.85833 0.81377 0.91940 -0.03954 0.06592 -0.22817 1.17440 0.81408 0.74436 0.70174 0.75011 0.85449 0.98974 0.04508 0.10125 0.25182 1.17435 0.81391 0.75440 0.46708 0.90103 0.91213 0.79709 -0.09865 -0.17609 0.23718 1.17441 0.81405 0.75493 0.55104 0.86495 0.81039 0.92972 0.13229 0.19238 0.16185 1.17441 0.81405 0.75493 0.55103 0.86495 0.81040 0.92969 0.13232 0.19248 0.16173 1.17462 0.81386 0.80558 0.23565 0.84288 0.87519 0.73130 0.06391 0.08370 0.17179 1.17442 0.81415 0.75629 0.51707 0.86216 0.80857 0.93289 0.09530 0.16942 0.09440 1.17442 0.81415 0.75629 0.51707 0.86215 0.80855 0.93291 0.09526 0.16933 0.09452 1.17441 0.81402 0.75590 0.55812 0.91049 0.96052 0.73150 0.03464 0.18052 0.22187 1.17441 0.81401 0.75545 0.56647 0.95882 0.91217 0.73162 0.15411 0.04596 0.22306 1.17443 0.81417 0.75698 0.53113 0.87508 0.81324 0.91027 0.17822 0.21006 -0.03184 1.17441 0.81416 0.75590 0.52119 0.93930 0.91405 0.75303 0.13270 -0.03036 0.24575 1.17441 0.81415 0.75580 0.51936 0.91088 0.94194 0.75298 -0.05357 0.15503 0.24689 1.17445 0.81416 0.75977 0.52493 0.93183 0.92432 0.73630 0.08251 0.03459 0.23942 0.51158 0.25372 0.51158 0.25371 0.51543 0.24910 0.51543 0.24910 0.51579 0.25528 0.51579 0.25528 0.51050 0.21966 0.51135 0.21260 0.51566 0.25324 0.51534 0.25148 0.51537 0.25308 0.51546 0.25257 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 27 28 O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.286327 -0.260290 0.474103 -0.427056 0.217570 -0.386001 -0.385996 0.201518 -0.224660 -0.224665 -0.341990 -0.336067 -0.231750 -0.220132 -0.217871 -0.222278 0.234698 0.234709 0.235467 0.235470 0.228927 0.228928 0.269841 0.276049 0.231095 0.233185 0.231552 0.231972 0.00000 2.77406903e-01 -8.94830565e-01 -6.24812817e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7051 -2.2744 -0.0016 2.3812 -74.6583 -94.6239 -89.3869 2.1157 0.0049 -0.0014 11.5647 -8.4009 -3.1639 2.1157 0.0049 -0.0014 -52.1049 -26.9320 -0.0532 -5.9642 -40.9532 -0.0546 31.2551 6.3823 -0.0504 -0.0205 -5285.6194 -914.3538 -329.0306 -180.4473 0.0230 58.2739 -0.2331 -0.0754 -0.2372 -1058.2609 -1038.9322 -212.5568 0.0047 0.0713 -32.0927 0 -690.243094 7.052E-9 1.153E-4 8.5981064,-6.24586,-2.3522464,1.5729413,0.0036739,-0.0010702 C01 [X(C14H12O2)] 0.2774069 -0.8948306 -0.0006248 @ -0.000338760 0.000250256 0.000042014 -0.000011416 0.000029776 0.000057595 0.000176545 -0.000128793 -0.000000257 -0.000202771 0.000025672 0.000003254 -0.000201932 0.000068036 0.000040493 -0.000150610 0.000135414 0.000005387 -0.000152569 0.000137562 -0.000004288 0.000551714 -0.000197849 -0.000149620 0.000046376 -0.000060994 0.000060873 0.000047505 -0.000061852 -0.000059860 0.000331497 -0.000088896 0.000007381 0.000069367 0.000292248 0.000007960 0.000034857 -0.000003911 -0.000000996 -0.000107617 0.000030552 -0.000003979 0.000034516 -0.000167449 -0.000004166 -0.000112878 -0.000055177 0.000000740 0.000042435 0.000011787 0.000042544 0.000038833 0.000009733 -0.000043797 0.000024858 -0.000026357 0.000031420 0.000025102 -0.000026362 -0.000031285 0.000014279 -0.000015077 0.000018509 0.000014133 -0.000015010 -0.000018519 -0.000129595 0.000006908 -0.000000481 -0.000043404 -0.000155394 -0.000000521 0.000024375 -0.000020029 -0.000000029 -0.000010202 0.000036152 -0.000000583 0.000021858 -0.000006823 -0.000000640 -0.000036494 -0.000004124 0.000000851 200.14859999999993 AuxInfo=1/0/N:13,16,9,10,14,15,6,7,11,12,4,3,5,8,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1/rA:28OO1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3;s3;s1s2s5;s6;s7;s5;s5;s9s10;s11;s12;s14s15;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000002345 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:13,16,9,10,14,15,6,7,11,12,4,3,5,8,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1/rA:28OO1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3;s3;s1s2s5;s6;s7;s5;s5;s9s10;s11;s12;s14s15;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6372.inp" -scrdir="/scratch/" chk=000002345-Freq.chk nprocshared=12 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 000002345 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000553 0.000115 0.002479 0.000948 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.419196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.7860040914 184 432 184 56 56 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 28 28 28 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 0 0 200.14859999999993 AuxInfo=1/0/N:13,16,9,10,14,15,6,7,11,12,4,3,5,8,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1/rA:28OO1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3;s3;s1s2s5;s6;s7;s5;s5;s9s10;s11;s12;s14s15;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332769 0.000000 2.429896 4.212762 0.000000 1.505190 2.734143 1.507439 0.000000 2.399419 2.444673 4.821385 3.781136 0.000000 3.276410 5.074040 1.417843 2.540192 5.532663 0.000000 3.276515 5.074096 1.417845 2.540197 5.532563 2.443156 0.000000 1.400843 1.257459 3.720618 2.453128 1.491736 4.546547 4.546834 0.000000 4.504439 6.443941 2.458314 3.839749 6.717296 1.412364 2.823858 5.843492 0.000000 4.504516 6.443986 2.458315 3.839752 6.717216 2.823858 1.412364 5.843716 2.447408 0.000000 3.702961 2.892827 6.128816 4.944822 1.419561 6.849450 6.849218 2.494719 8.082249 8.082053 0.000000 2.772333 3.714994 4.929378 4.277345 1.419424 5.500577 5.500344 2.546809 6.480474 6.480279 2.459193 0.000000 5.009426 7.032464 2.841581 4.349015 7.239758 2.448360 2.448361 6.396939 1.414500 1.414502 8.635426 6.920605 0.000000 4.849080 4.301520 7.267377 6.204486 2.449723 7.921116 7.920705 3.796365 9.070192 9.069835 1.409584 2.834365 9.595537 0.000000 4.183029 4.890494 6.291602 5.688057 2.447641 6.791741 6.791305 3.829861 7.681305 7.680923 2.829780 1.410713 8.091218 2.452888 0.000000 5.041176 5.126749 7.337647 6.516128 2.826170 7.897278 7.896777 4.317238 8.895337 8.894895 2.446533 2.449672 9.356434 1.415653 1.415376 0.000000 2.120023 2.659126 2.186211 1.104397 4.075262 2.718252 3.429462 2.690755 4.109491 4.611706 5.089698 4.737430 4.884384 6.397134 6.121221 6.835166 0.000000 2.120029 2.659162 2.186205 1.104397 4.075042 3.429485 2.718213 2.691010 4.611723 4.109464 5.089362 4.737092 4.884381 6.396643 6.120724 6.834607 1.789693 0.000000 3.364369 4.889823 2.177635 2.743851 5.409950 1.096758 3.436683 4.441862 2.178270 3.920616 6.637621 5.476453 3.441988 7.710642 6.739646 7.755777 2.508982 3.750415 0.000000 3.364545 4.889923 2.177635 2.743859 5.409765 3.436682 1.096758 4.442379 3.920616 2.178270 6.637191 5.476033 3.441990 7.709887 6.738862 7.754866 3.750374 2.508911 4.341886 0.000000 5.318263 7.205338 3.448917 4.715933 7.419036 2.177151 3.919427 6.607192 1.095576 3.441032 8.760743 7.131170 2.179990 9.702468 8.264869 9.483474 4.811310 5.561437 2.507032 5.016184 0.000000 5.318381 7.205410 3.448919 4.715940 7.418909 3.919427 2.177152 6.607546 3.441031 1.095576 8.760425 7.130856 2.179992 9.701877 8.264239 9.482738 5.561411 4.811273 5.016185 2.507036 4.347623 0.000000 4.040296 2.548478 6.380480 5.038931 2.167805 7.149688 7.149548 2.665056 8.461931 8.461813 1.095050 3.440851 9.049721 2.190660 3.924527 3.449192 5.042478 5.042249 6.888587 6.888325 9.155819 9.155628 0.000000 2.403071 4.016109 4.177795 3.826773 2.172676 4.678289 4.678193 2.759936 5.535140 5.535062 3.443481 1.093506 5.919095 3.927727 2.186878 3.447928 4.408092 4.407877 4.773167 4.772996 6.191764 6.191642 4.331133 0.000000 6.067639 8.124089 3.937358 5.444793 8.245740 3.441702 3.441702 7.462267 2.180917 2.180918 9.652650 7.831305 1.095779 10.561841 8.932603 10.241241 5.960369 5.960366 4.347603 4.347604 2.512457 2.512455 10.104839 6.793350 0.000000 5.826543 4.964522 8.255826 7.115344 3.442837 8.923101 8.922651 4.668498 10.107028 10.106632 2.174691 3.929641 10.652089 1.095279 3.445171 2.180862 7.238417 7.237900 8.669682 8.668854 10.732420 10.731760 2.528984 5.023003 11.630950 0.000000 4.826129 5.852821 6.686881 6.304907 3.440817 7.083404 7.082913 4.717610 7.804846 7.804403 3.925160 2.174573 8.142971 3.444760 1.095385 2.179826 6.803291 6.802769 7.092221 7.091344 8.330838 8.330102 5.019904 2.522020 8.887144 4.349174 0.000000 6.109902 6.201466 8.366435 7.594464 3.922044 8.886623 8.886029 5.413052 9.828587 9.828053 3.438846 3.441235 10.268949 2.180541 2.180044 1.095875 7.917843 7.917218 8.741856 8.740779 10.380468 10.379571 4.357792 4.354442 11.111821 2.511329 2.509376 0.000000 C14H12O2 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 0 0 200.14859999999993 AuxInfo=1/0/N:13,16,9,10,14,15,6,7,11,12,4,3,5,8,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1/rA:28OO1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1s3;;s3;s3;s1s2s5;s6;s7;s5;s5;s9s10;s11;s12;s14s15;s4;s4;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2643902 0.2233004 0.2039345 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= 7260 NPrTT= 37500 LenC2= 6398 LenP2D= 21180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.05D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.993542584709 -689.959172775729 0.034369808980 -690.125813510939 -0.166640735210 -690.123550135364 0.002263375575 -690.220356991705 -0.096806856340 -690.242031494538 -0.021674502833 -690.242823690021 -0.000792195483 -690.243062065711 -0.000238375690 -690.243073486790 -0.000011421079 -690.243095889551 -0.000022402761 -690.243095785694 0.000000103857 -690.243096227483 -0.000000441789 -690.243096240799 -0.000000013316 -690.243096301974 -0.000000061175 -690.243096303747 -0.000000001773 -690.243096303823 -0.000000000077 -690.243096303847 -0.000000000024 -690.243096304 17 6.867355403260e+02 -3.503456164983e+03 1.178691524262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148138220. IVT= 123790 IEndB= 123790 NGot= 2818572288 MDV= 2673599789 LenX= 2673599789 LenY= 2673565492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022843. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 3.69D+02 1.03D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.18D+02 2.97D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 6.65D-01 1.02D-01. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 2.98D-04 1.75D-03. 64 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 8.92D-08 2.90D-05. 11 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 7.63D-12 3.30D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.57D-15 5.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.486 14.407 142.840 0.019 -0.003 106.532 346.499 46.919 305.285 0.053 0.001 203.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1113.600S 2017-04-17T07:39:48.000+02:00 -18.80327 -18.75676 -10.02580 -9.95868 -9.92812 -9.92296 -9.91962 -9.91643 -9.91616 -9.91591 -9.91584 -9.91454 -9.91390 -9.91385 -9.91354 -9.91352 -1.00241 -0.92490 -0.78853 -0.78458 -0.71679 -0.69529 -0.68424 -0.68172 -0.63613 -0.57855 -0.55459 -0.55401 -0.53432 -0.50988 -0.48046 -0.46723 -0.43870 -0.43529 -0.41989 -0.40852 -0.39756 -0.39682 -0.38932 -0.38218 -0.38046 -0.37375 -0.35644 -0.33198 -0.32524 -0.32467 -0.31533 -0.31055 -0.30576 -0.29771 -0.25614 -0.23798 -0.23652 -0.23562 -0.23279 -0.22197 -0.08556 -0.05350 -0.04574 -0.04449 0.00359 0.05610 0.08916 0.09379 0.09907 0.10336 0.10964 0.12545 0.12589 0.13299 0.13332 0.14751 0.14918 0.15768 0.16028 0.16235 0.17514 0.18779 0.20558 0.20926 0.21551 0.22208 0.24142 0.24516 0.25824 0.26376 0.26584 0.27574 0.27858 0.28511 0.29076 0.30539 0.31305 0.32587 0.32677 0.32973 0.34616 0.34689 0.34976 0.35545 0.36304 0.36386 0.36573 0.37684 0.38360 0.39297 0.39352 0.39988 0.40068 0.40216 0.40614 0.42248 0.42727 0.43199 0.43622 0.46292 0.47247 0.47565 0.48179 0.48916 0.51936 0.53030 0.53867 0.58656 0.60268 0.60691 0.61508 0.61691 0.62037 0.63354 0.65661 0.65804 0.70422 0.71412 0.71509 0.74432 0.75185 0.78270 0.84750 0.85155 0.87028 0.89222 0.90108 0.90480 0.91749 0.92392 0.94729 0.96768 0.98074 1.02504 1.02548 1.04204 1.05355 1.09623 1.09920 1.11984 1.15796 1.17396 1.19209 1.25228 1.27146 1.29452 1.30303 1.35790 1.47270 1.48762 1.67482 1.77112 22.26394 22.31365 22.47685 22.51400 22.54545 22.54609 22.57862 22.59399 22.64588 22.66050 22.66196 22.67265 22.76472 22.77059 41.51783 41.55947 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 27 28 O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.286327 -0.260290 0.474088 -0.427049 0.217566 -0.385996 -0.385992 0.201518 -0.224659 -0.224664 -0.341995 -0.336055 -0.231751 -0.220130 -0.217872 -0.222279 0.234697 0.234708 0.235468 0.235471 0.228927 0.228927 0.269842 0.276043 0.231095 0.233185 0.231552 0.231973 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 O C C C C C C C C C C C C C C -0.286327 -0.260290 0.474088 0.042356 0.217566 -0.150529 -0.150521 0.201518 0.004268 0.004263 -0.072152 -0.060012 -0.000656 0.013055 0.013680 0.009694 0.00000 -2.73375215e-01 -8.96067306e-01 -1.15704253e-04 2.13485690e+02 1.44070674e+01 1.42839726e+02 1.94718909e-02 -3.17727448e-03 1.06531880e+02 -16.4185 -4.2756 -3.5194 -3.4613 -0.0005 -0.0004 0.0007 10.0023 43.8480 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 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|A|A|A|A|A|A -14.4371 8.8897 43.8362 58.5894 102.7469 135.8256 195.1936 222.5958 260.1422 323.8801 356.8738 401.3664 403.7208 442.2060 450.7304 517.0139 569.2438 613.7806 617.1058 660.1998 679.7871 701.9730 702.2494 756.7556 778.8450 794.6456 853.5492 858.6569 865.8026 876.6895 932.6070 946.9671 955.2589 977.1840 990.4261 991.0839 996.8563 998.0222 1008.6441 1018.0984 1026.9484 1049.1521 1086.2295 1088.7722 1173.3791 1173.9259 1181.8206 1188.3798 1191.4744 1229.0356 1238.5802 1315.4106 1325.9178 1354.3517 1386.3564 1389.8392 1437.9908 1440.8051 1470.9168 1477.8113 1487.6943 1583.6450 1596.3720 1611.2350 1616.8998 1619.0248 3015.4763 3079.1505 3122.8950 3124.8225 3129.9629 3137.2899 3142.6589 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