Gaussian 09 GINC-KIMIK2133 CBGUSER 000078547 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:16,10,11,13,14,8,15,7,12,9,5,6,2,1,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:26O1O1O1O1NNC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s4;s5;;s1s5s8;s7;s7;s6;s10s12;s11s12;s2s8;s15;s8;s8;s5;s10;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17828.inp" -scrdir="/scratch/" chk=000078547.chk nprocshared=8 mem=31GB #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 000078547 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 1 2 3 4 5 5 5 6 7 7 8 8 8 8 10 10 11 11 12 12 13 14 15 16 16 16 9 15 6 6 7 9 19 12 10 11 9 15 17 18 13 20 14 21 13 14 22 23 16 24 25 26 1.2283 1.2302 1.2548 1.2549 1.4158 1.3884 1.0176 1.4199 1.3848 1.3847 1.5169 1.5138 1.0954 1.0957 1.3948 1.0864 1.3949 1.0798 1.3949 1.3948 1.087 1.0872 1.5061 1.0927 1.0935 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 3 3 4 5 5 10 9 9 9 15 15 17 1 1 5 7 7 13 7 7 14 6 6 13 10 10 12 11 11 12 2 2 8 15 15 15 24 24 25 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 9 19 19 4 12 12 10 11 11 15 17 18 17 18 18 5 8 8 13 20 20 14 21 21 13 14 14 12 22 22 12 23 23 8 16 16 24 25 26 25 26 26 127.4477 115.0125 117.5397 122.021 118.9913 118.9877 119.2693 119.2702 121.4605 113.8737 110.2001 107.7139 108.4974 108.5423 107.8373 127.6047 120.1984 112.181 119.2671 121.2893 119.4436 119.273 125.1526 115.5743 119.9982 120.0 120.0018 120.0023 117.973 122.0247 119.9953 118.0512 121.9535 122.5415 121.1523 116.3034 109.5879 109.7225 109.5693 108.8272 110.2257 108.8911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 19 19 7 7 19 19 3 3 4 4 5 5 11 11 5 5 10 10 15 15 17 17 18 18 9 9 17 17 18 18 7 7 20 20 7 7 21 21 6 6 14 14 6 6 13 13 2 2 2 8 8 8 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 9 9 15 15 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 10 11 10 11 1 8 1 8 13 14 13 14 13 20 13 20 14 21 14 21 1 5 1 5 1 5 2 16 2 16 2 16 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 24 25 26 24 25 26 179.9955 -0.0136 0.0858 -179.9232 -1.4557 -179.9941 178.452 -0.0865 -0.0012 -179.9636 179.9831 0.0206 179.9901 -0.0022 -0.0007 -179.993 -179.9987 -0.1242 -0.0079 179.8665 -86.2866 92.3737 151.537 -29.8026 34.1399 -147.1997 -4.6031 175.9912 118.5067 -60.899 -124.5635 56.0307 0.0093 -179.9982 -179.9982 -0.0058 0.0079 179.9662 -179.8783 0.08 -179.9718 0.0361 -0.0093 179.9986 179.9631 0.0065 0.0006 -179.956 120.341 0.9048 -118.5982 -60.2444 -179.6805 60.8164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 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= 5834 LenP2D= 19529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.37D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00142 0.00697 0.01097 0.01433 0.01673 0.01939 0.02070 0.02152 0.02157 0.02163 0.02190 0.02215 0.02237 0.02327 0.02635 0.03324 0.04069 0.04584 0.06359 0.06842 0.07294 0.09462 0.11987 0.13498 0.14405 0.15907 0.15979 0.15998 0.16006 0.16017 0.16120 0.16422 0.21812 0.22116 0.22996 0.23397 0.23619 0.24036 0.24989 0.24999 0.25256 0.25454 0.25784 0.28302 0.29404 0.31735 0.34029 0.34298 0.34367 0.34424 0.34505 0.35109 0.35150 0.35220 0.35622 0.37784 0.40992 0.42523 0.42861 0.44458 0.45377 0.46373 0.46507 0.47895 0.49093 0.58953 0.72001 0.78507 0.81466 0.88683 0.89555 RFO step: Lambda=-1.31770758D-08. 1 2 0.00089297 0.00000049 0.00000025 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.39077 2.39525 2.44603 2.44436 2.67092 2.62441 1.96452 2.78816 2.69493 2.69305 2.92213 2.89335 2.10123 2.08500 2.64877 2.07128 2.65560 2.06150 2.67248 2.66962 2.06505 2.06580 2.86165 2.09358 2.07942 2.08869 2.23709 2.05501 1.98974 2.16079 2.06038 2.06202 2.04103 2.15228 2.08987 2.09109 1.86072 1.86537 1.86246 1.92886 1.83904 2.18743 2.08335 2.01188 2.10525 2.08777 2.09016 2.08802 2.08339 2.11177 2.07915 2.08431 2.11973 2.07410 2.12420 2.08489 2.08940 2.11314 2.08065 2.13068 2.11689 2.03555 1.90831 1.92839 1.94082 1.89896 1.86245 1.92328 3.11385 -0.03176 0.03157 -3.11403 -0.00420 3.10241 3.07992 -0.09665 0.00138 -3.14068 -3.14035 0.00078 3.13652 -0.00618 -0.00122 3.13928 -3.13588 0.00904 0.00160 -3.13667 -2.73614 0.43820 1.43318 -1.67566 -0.52691 2.64742 -0.49024 2.66385 1.62276 -1.50633 -2.66958 0.48452 0.00024 3.14122 -3.14025 0.00073 -0.00101 3.14149 3.13720 -0.00348 3.14147 0.00048 0.00036 -3.14064 -3.14108 -0.00038 0.00003 3.14074 1.86791 -0.22161 -2.36313 -1.28607 2.90759 0.76607 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 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 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00001 -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 0.00005 -0.00001 -0.00001 0.00003 -0.00002 0.00007 -0.00002 -0.00001 -0.00001 0.00005 -0.00010 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00006 -0.00004 -0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00005 0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00006 -0.00006 -0.00002 0.00005 -0.00003 -0.00003 -0.00008 0.00011 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00053 0.00060 0.00096 0.00103 0.00012 -0.00003 -0.00029 -0.00044 0.00012 0.00014 0.00018 0.00019 0.00006 0.00008 -0.00001 0.00001 -0.00008 -0.00017 -0.00001 -0.00011 0.00066 0.00080 0.00066 0.00080 0.00067 0.00081 -0.00046 -0.00043 -0.00047 -0.00044 -0.00045 -0.00042 0.00001 0.00004 -0.00001 0.00002 0.00003 0.00004 0.00012 0.00013 0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00005 -0.00003 -0.00003 -0.00059 -0.00059 -0.00057 -0.00062 -0.00061 -0.00060 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00003 0.00005 -0.00008 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00003 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00006 -0.00002 0.00004 0.00000 0.00000 0.00004 0.00022 0.00017 0.00011 0.00006 -0.00020 -0.00009 -0.00009 0.00002 0.00014 0.00015 0.00007 0.00008 0.00006 0.00003 0.00012 0.00008 -0.00002 -0.00006 -0.00008 -0.00011 0.00017 0.00006 0.00024 0.00014 0.00022 0.00012 -0.00032 -0.00037 -0.00037 -0.00042 -0.00036 -0.00041 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 0.00005 0.00001 0.00008 -0.00004 -0.00005 -0.00005 -0.00006 0.00008 0.00001 0.00009 0.00002 -0.00013 -0.00007 -0.00014 -0.00007 -0.00002 -0.00008 0.00001 0.00008 -0.00001 -0.00001 0.00002 -0.00003 0.00009 0.00000 -0.00001 0.00000 0.00002 -0.00007 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00010 -0.00011 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00000 -0.00004 0.00006 0.00002 0.00007 -0.00001 -0.00006 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00004 -0.00003 -0.00002 -0.00008 0.00010 -0.00003 -0.00004 0.00004 -0.00002 0.00001 0.00003 0.00076 0.00077 0.00107 0.00108 -0.00007 -0.00012 -0.00038 -0.00042 0.00026 0.00029 0.00025 0.00027 0.00012 0.00011 0.00011 0.00010 -0.00010 -0.00023 -0.00009 -0.00022 0.00082 0.00086 0.00090 0.00094 0.00089 0.00093 -0.00078 -0.00080 -0.00084 -0.00086 -0.00081 -0.00083 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00008 0.00014 0.00021 -0.00002 -0.00006 -0.00005 -0.00008 0.00004 -0.00004 0.00006 -0.00001 -0.00072 -0.00066 -0.00071 -0.00070 -0.00063 -0.00068 2.39078 2.39533 2.44602 2.44434 2.67094 2.62438 1.96461 2.78816 2.69492 2.69306 2.92215 2.89328 2.10126 2.08498 2.64877 2.07127 2.65560 2.06150 2.67249 2.66963 2.06505 2.06580 2.86161 2.09357 2.07942 2.08870 2.23709 2.05511 1.98963 2.16077 2.06039 2.06202 2.04103 2.15226 2.08990 2.09106 1.86071 1.86537 1.86243 1.92893 1.83905 2.18750 2.08334 2.01183 2.10523 2.08776 2.09019 2.08801 2.08336 2.11181 2.07915 2.08430 2.11974 2.07410 2.12424 2.08484 2.08939 2.11318 2.08062 2.13066 2.11681 2.03565 1.90828 1.92835 1.94086 1.89895 1.86245 1.92332 3.11460 -0.03099 0.03265 -3.11294 -0.00427 3.10229 3.07955 -0.09707 0.00164 -3.14039 -3.14010 0.00105 3.13663 -0.00607 -0.00111 3.13937 -3.13598 0.00881 0.00150 -3.13689 -2.73531 0.43907 1.43408 -1.67472 -0.52603 2.64835 -0.49101 2.66305 1.62192 -1.50719 -2.67038 0.48369 0.00020 3.14121 -3.14028 0.00074 -0.00100 3.14157 3.13734 -0.00327 3.14145 0.00042 0.00031 -3.14072 -3.14104 -0.00041 0.00010 3.14072 1.86719 -0.22227 -2.36383 -1.28677 2.90696 0.76539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.003587 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.104863e-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 1 2 3 4 5 5 5 6 7 7 8 8 8 8 10 10 11 11 12 12 13 14 15 16 16 16 9 15 6 6 7 9 19 12 10 11 9 15 17 18 13 20 14 21 13 14 22 23 16 24 25 26 1.2651 1.2675 1.2944 1.2935 1.4134 1.3888 1.0396 1.4754 1.4261 1.4251 1.5463 1.5311 1.1119 1.1033 1.4017 1.0961 1.4053 1.0909 1.4142 1.4127 1.0928 1.0932 1.5143 1.1079 1.1004 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 3 3 4 5 5 10 9 9 9 15 15 17 1 1 5 7 7 13 7 7 14 6 6 13 10 10 12 11 11 12 2 2 8 15 15 15 24 24 25 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 9 19 19 4 12 12 10 11 11 15 17 18 17 18 18 5 8 8 13 20 20 14 21 21 13 14 14 12 22 22 12 23 23 8 16 16 24 25 26 25 26 26 128.176 117.7436 114.0036 123.8041 118.051 118.1449 116.9422 123.3166 119.7408 119.8107 106.6114 106.878 106.7113 110.5157 105.369 125.3304 119.3674 115.2725 120.622 119.6204 119.7575 119.6348 119.3694 120.9956 119.1264 119.4221 121.4515 118.837 121.7076 119.4554 119.7139 121.0739 119.2122 122.0787 121.2887 116.6286 109.3381 110.4884 111.201 108.8025 106.7103 110.196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 19 19 7 7 19 19 3 3 4 4 5 5 11 11 5 5 10 10 15 15 17 17 18 18 9 9 17 17 18 18 7 7 20 20 7 7 21 21 6 6 14 14 6 6 13 13 2 2 2 8 8 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 9 9 15 15 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 10 11 10 11 1 8 1 8 13 14 13 14 13 20 13 20 14 21 14 21 1 5 1 5 1 5 2 16 2 16 2 16 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 24 25 26 24 25 178.4103 -1.8196 1.8091 -178.4207 -0.2408 177.755 176.4665 -5.5378 0.079 -179.9478 -179.9287 0.0446 179.7091 -0.3539 -0.0697 179.8673 -179.6726 0.5178 0.0914 -179.7182 -156.769 25.1072 82.1154 -96.0085 -30.19 151.6862 -28.0886 152.6276 92.9774 -86.3064 -152.9555 27.7608 0.0139 179.9787 -179.923 0.0418 -0.0579 179.9941 179.7485 -0.1995 179.9931 0.0275 0.0204 -179.9452 -179.9707 -0.0217 0.0019 179.9509 107.0236 -12.6973 -135.3971 -73.6865 166.5925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:16,10,11,13,14,8,15,7,12,9,5,6,2,1,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:26O1O1O1O1NNC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s4;s5;;s1s5s8;s7;s7;s6;s10s12;s11s12;s2s8;s15;s8;s8;s5;s10;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.325788 0.000000 7.543580 8.988061 0.000000 6.845224 8.806424 2.195233 0.000000 2.348952 3.377181 6.309278 6.309304 0.000000 6.545811 8.248579 1.254823 1.254851 5.604927 0.000000 3.002673 4.447308 4.921261 4.921288 1.415773 4.189154 0.000000 2.384062 2.410054 8.708757 8.529768 2.412208 7.943618 3.789070 0.000000 1.228266 2.812960 7.392203 7.057303 1.388417 6.542656 2.514464 1.516855 0.000000 4.369775 5.332614 4.121734 4.721504 2.416430 3.714053 1.384790 4.797344 3.736773 0.000000 2.834719 4.988155 4.721447 4.121776 2.416364 3.714042 1.384699 4.429215 2.938900 2.415902 0.000000 5.239090 6.909900 2.306053 2.306034 4.185011 1.419916 2.769238 6.530475 5.148586 2.415919 2.415840 0.000000 5.324443 6.518823 2.727737 3.569897 3.690834 2.437693 2.398221 6.102002 4.909318 1.394752 2.789574 1.394878 0.000000 4.158313 6.240254 3.569801 2.727653 3.690943 2.437612 2.398326 5.817178 4.333170 2.789720 1.394880 1.394758 2.415918 0.000000 3.225015 1.230165 9.385368 9.244685 3.280054 8.650869 4.584002 1.513811 2.539909 5.498633 5.229843 7.256739 6.793087 6.577511 0.000000 4.570824 2.387201 10.789419 10.729207 4.628998 10.101154 5.988031 2.565296 3.911033 6.807753 6.702253 8.698804 8.146729 8.058883 1.506141 0.000000 3.227552 3.090061 8.706260 8.770933 2.503758 8.062742 3.895552 1.095358 2.155944 4.657166 4.788695 6.647216 6.022604 6.125039 2.131566 2.816436 0.000000 2.544303 3.122069 9.444087 9.098082 3.261305 8.608872 4.554047 1.095698 2.124332 5.654905 4.991566 7.217344 6.909360 6.378013 2.132395 2.780992 1.770771 0.000000 3.212522 3.443240 6.645651 6.943615 1.017610 6.105238 2.063553 2.482925 2.066336 2.539218 3.301976 4.706512 3.928240 4.459567 3.222426 4.384899 2.175700 3.450707 0.000000 4.908465 5.353288 4.772647 5.677660 2.658944 4.583777 2.158822 4.807379 4.047025 1.086378 3.404123 3.396636 2.148306 3.876060 5.429860 6.591527 4.453090 5.737554 2.339671 0.000000 2.157070 4.788405 5.638342 4.712912 2.721505 4.537375 2.192077 4.202978 2.696394 3.421819 1.079827 3.362433 3.867081 2.100508 5.004554 6.467468 4.767145 4.579018 3.723716 4.336521 0.000000 6.351380 7.297915 2.460589 3.946266 4.547519 2.698879 3.371244 6.927838 5.842639 2.132906 3.876122 2.176110 1.087036 3.414212 7.571067 8.858229 6.732115 7.779454 4.599666 2.438698 4.954036 0.000000 4.528226 6.848185 3.945031 2.459119 4.548509 2.697637 3.371993 6.474250 4.958844 3.876441 2.133991 2.175384 3.413912 1.087175 7.222541 8.713996 6.896894 6.918375 5.400292 4.962818 2.372321 4.335421 0.000000 4.668388 3.091477 11.408707 11.197736 5.149173 10.647355 6.520811 2.825401 4.206810 7.461656 7.101237 9.242298 8.789447 8.485732 2.136778 1.092662 3.192288 2.597321 5.029400 7.326735 6.728476 9.562479 9.057950 0.000000 5.266752 2.511698 11.285580 11.237141 5.334186 10.615709 6.618144 3.489525 4.677397 7.390160 7.308600 9.241611 8.691513 8.622353 2.139093 1.093479 3.797416 3.771277 5.087757 7.161185 7.079334 9.374542 9.260433 1.777855 0.000000 5.108676 3.082072 10.849261 10.983866 4.733138 10.257057 6.114505 2.829470 4.250407 6.768450 7.003300 8.847975 8.147574 8.343813 2.136649 1.092804 2.639911 3.141375 4.272711 6.393770 6.902745 8.765296 9.091642 1.792695 1.778679 0.000000 1.8303202 0.1902515 0.1817883 -14.07217 -10.03500 -10.01826 -9.98582 -9.96922 -9.94176 -9.93965 -9.93930 -9.93544 -9.92341 -9.91796 -1.13895 -1.00254 -0.99234 -0.96813 -0.90443 -0.83031 -0.76670 -0.74094 -0.71919 -0.69412 -0.65728 -0.60786 -0.57769 -0.54881 -0.53162 -0.50978 -0.48548 -0.48535 -0.47125 -0.45561 -0.45217 -0.44003 -0.42794 -0.42236 -0.40901 -0.40552 -0.40293 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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|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 -18.78770 -18.78767 -18.78086 -18.76770 -14.20925 -14.07217 -10.03500 -10.01826 -9.98582 -9.96922 -9.94176 -9.93965 -9.93930 -9.93544 -9.92341 -9.91796 -1.13895 -1.00254 -0.99234 -0.96813 -0.90443 -0.83031 -0.76670 -0.74094 -0.71919 -0.69412 -0.65728 -0.60786 -0.57769 -0.54881 -0.53162 -0.50978 -0.48548 -0.48535 -0.47125 -0.45561 -0.45217 -0.44003 -0.42794 -0.42236 -0.40901 -0.40552 -0.40293 -0.38490 -0.38217 -0.37072 -0.36812 -0.35166 -0.34276 -0.33848 -0.30570 -0.26718 -0.25833 -0.25517 -0.23565 -0.23403 -0.22875 -0.22558 -0.12756 -0.08308 -0.06758 -0.06182 -0.01559 0.01539 0.06088 0.07286 0.09062 0.09529 0.10650 0.11522 0.11999 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.85921 0.97431 0.84500 1.32342 1.06142 1.01658 0.42142 0.20532 0.36086 1.13252 0.85915 0.97949 0.85141 1.28368 0.97486 1.12180 0.39075 0.34475 0.23267 1.13266 0.85890 0.98435 0.91922 1.22038 1.04518 1.05805 0.36251 0.25995 0.36868 1.13267 0.85889 0.98492 0.91972 1.30053 0.98071 1.04107 0.40550 0.22235 0.35841 1.15914 0.83108 0.82648 0.73920 0.98005 0.99316 1.15472 0.13628 0.15081 0.47522 1.15952 0.83050 0.89763 0.58306 1.02776 0.96204 0.98267 0.17459 0.05490 0.29948 1.17437 0.81398 0.77493 0.25763 0.82537 0.97308 0.79955 -0.10999 -0.22920 0.16959 1.17417 0.81403 0.72811 0.68880 0.89050 0.93372 0.90891 0.13584 0.23450 0.15174 1.17447 0.81405 0.78962 0.22214 0.89951 0.85868 0.75065 0.07384 0.04576 0.13286 1.17427 0.81408 0.74601 0.54794 0.92630 0.92950 0.80635 0.11635 0.12217 0.25045 1.17428 0.81403 0.75178 0.55078 0.93769 0.95096 0.77240 0.02610 0.12154 0.21428 1.17426 0.81398 0.76875 0.30065 0.80316 0.96275 0.86722 -0.05459 -0.23911 0.20560 1.17436 0.81404 0.75635 0.54388 0.93588 0.94511 0.74774 0.11129 0.13181 0.20148 1.17436 0.81396 0.75553 0.57256 0.93345 0.95209 0.73983 0.11583 0.13612 0.21017 1.17465 0.81394 0.79931 0.30757 0.90435 0.68274 0.87162 0.04123 0.14611 0.03429 1.17416 0.81427 0.73037 0.69505 0.87707 0.92550 0.95710 0.13716 0.19763 0.23875 0.51248 0.25559 0.50502 0.21621 0.49924 0.18765 0.51777 0.24102 0.50780 0.16783 0.51038 0.19993 0.51023 0.19750 0.50804 0.24905 0.50728 0.22623 0.50918 0.25775 7.8141 3.9620 -3.9525 9.6114 -105.4013 -89.8197 -96.1323 6.9743 -8.3541 -2.5827 -8.2835 7.2981 0.9855 6.9743 -8.3541 -2.5827 300.2312 14.3948 -0.6767 -6.5626 19.1049 -52.1208 -22.8623 -2.7350 -2.2675 -4.4308 -6733.7192 -557.2047 -286.7703 19.1792 4.1619 4.6176 -11.8896 -21.3886 6.1755 -1199.9826 -1134.6574 -143.2930 14.5452 7.5992 -10.6916 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 0 212.11799999999988 AuxInfo=1/0/N:16,10,11,13,14,8,15,7,12,9,5,6,2,1,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:26O1O1O1O1NNC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s4;s5;;s1s5s8;s7;s7;s6;s10s12;s11s12;s2s8;s15;s8;s8;s5;s10;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.287019 0.000000 7.698556 8.362966 0.000000 7.020590 8.856132 2.282884 0.000000 2.358261 2.715969 6.393937 6.423909 0.000000 6.699482 7.944241 1.294384 1.293497 5.697123 0.000000 2.995030 3.919341 5.026458 5.026303 1.413392 4.285640 0.000000 2.431150 2.451972 8.868511 8.733232 2.480621 8.118529 3.851748 0.000000 1.265139 3.041340 7.525720 7.230577 1.388780 6.687038 2.520482 1.546327 0.000000 4.396967 4.214140 4.175013 4.800724 2.420321 3.771082 1.426095 4.863641 3.754625 0.000000 2.916999 5.182501 4.812989 4.185942 2.498257 3.782863 1.425103 4.582476 3.056351 2.465978 0.000000 5.326991 6.520925 2.376655 2.377075 4.221896 1.475430 2.810210 6.646923 5.231093 2.424222 2.436924 0.000000 5.394469 5.598830 2.774037 3.652363 3.716587 2.491612 2.456585 6.193541 4.964912 1.401670 2.847198 1.414216 0.000000 4.271453 6.358096 3.653512 2.781006 3.763086 2.494082 2.446683 5.973768 4.457098 2.827475 1.405283 1.412702 2.465891 0.000000 3.774284 1.267512 9.134096 9.350293 2.955136 8.566386 4.335928 1.531094 2.662591 4.976996 5.384852 7.102381 6.372245 6.694530 0.000000 4.903072 2.427646 10.580391 10.800597 4.437775 10.026129 5.812362 2.591488 3.966144 6.435330 6.810302 8.567293 7.824496 8.135434 1.514322 0.000000 2.863925 2.962583 9.247438 9.098724 3.004997 8.498999 4.308842 1.111922 2.147225 5.292651 4.997002 7.043560 6.600423 6.364473 2.135346 3.029776 0.000000 2.550221 3.303194 9.621843 9.309396 3.328061 8.795408 4.612119 1.103332 2.144565 5.730347 5.133554 7.342057 7.013642 6.534095 2.178456 2.677021 1.761820 0.000000 3.223692 1.829218 6.735066 7.075926 1.039578 6.211009 2.108647 2.514689 2.045493 2.567848 3.411477 4.762187 3.967069 4.555151 2.425349 3.912381 3.023425 3.490490 0.000000 4.897263 3.635078 4.834965 5.772919 2.626258 4.654753 2.186380 4.817381 4.011940 1.096073 3.457106 3.420973 2.165897 3.923522 4.606527 6.000785 5.232823 5.763186 2.316461 0.000000 2.200565 5.407046 5.786191 4.853485 2.746149 4.669492 2.178508 4.298999 2.768781 3.450709 1.090900 3.433516 3.937973 2.178030 5.351514 6.688016 4.688236 4.661383 3.773088 4.352742 0.000000 6.436581 6.140639 2.429888 3.975553 4.602725 2.690961 3.457646 7.043037 5.916870 2.183790 3.939624 2.171195 1.092779 3.446791 7.050595 8.464826 7.436417 7.908470 4.672531 2.520127 5.030482 0.000000 4.731499 7.327516 3.976359 2.435946 4.670986 2.691442 3.447015 6.704195 5.160700 3.920272 2.180752 2.167527 3.445675 1.093177 7.559847 8.967935 7.068787 7.153643 5.537325 5.016344 2.531305 4.331873 0.000000 4.958786 3.062343 10.815050 10.932352 4.757540 10.215626 6.072597 2.958718 4.180316 6.766869 6.959134 8.773787 8.114735 8.275590 2.152127 1.107872 3.636543 2.706023 4.360654 6.417418 6.766800 8.789531 9.052127 0.000000 5.843402 2.568946 10.891445 11.322282 5.031016 10.455335 6.349905 3.516603 4.803008 6.760861 7.478160 9.022845 8.138926 8.743762 2.161136 1.100384 3.875590 3.750483 4.321746 6.164014 7.481681 8.659482 9.642595 1.795568 0.000000 5.094997 3.231315 11.279123 11.382601 4.978808 10.664801 6.389808 2.768372 4.296423 7.125546 7.291707 9.191868 8.520941 8.660396 2.173805 1.105287 2.864339 2.676798 4.560687 6.750268 7.053331 9.210049 9.438856 1.775730 1.808944 0.000000 1.5948305 0.1986913 0.1780119 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= 171 171 171 171 171 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 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 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= 5843 LenP2D= 19487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.67D-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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -795.939193346645 -795.956213635722 -0.017020289077 -789.341434116445 6.614779519277 -795.971753230406 -6.630319113961 -796.247900866153 -0.276147635747 -796.236278452610 0.011622413543 -796.376859203348 -0.140580750738 -796.385610034753 -0.008750831405 -796.397612382862 -0.012002348108 -796.401757958955 -0.004145576093 -796.402072056489 -0.000314097535 -796.402081328811 -0.000009272321 -796.402094168825 -0.000012840014 -796.402104846544 -0.000010677719 -796.402109328169 -0.000004481625 -796.402114497479 -0.000005169310 -796.402114396855 0.000000100623 -796.402114729510 -0.000000332655 -796.402114771625 -0.000000042115 -796.402114802879 -0.000000031255 -796.402114820500 -0.000000017621 -796.402114820798 -0.000000000298 -796.402114820842 -0.000000000044 -796.402114820854 -0.000000000012 -796.402114821 24 7.939513623271e+02 -3.896743761576e+03 1.289192959667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 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. 3.07430786e+00 1.55876800e+00 -1.55501502e+00 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.014921847 -0.042997075 0.007319124 -0.019626264 -0.001971939 0.034537018 -0.024431533 0.047548533 -0.003554306 -0.014179058 -0.049624752 0.009072507 -0.014031060 0.004626629 -0.000933983 0.000156108 -0.000047910 0.000062453 0.041237699 -0.006615027 -0.003456963 -0.003307006 0.000170439 -0.009113461 0.021891977 0.034696451 -0.004628360 -0.013880977 0.014877425 -0.000418405 -0.023868109 -0.025898214 0.006610878 0.018783933 0.000899628 -0.002687950 0.002221218 0.020160808 -0.003254668 0.003544882 -0.012036722 0.000986201 0.014665632 0.003534283 -0.012674387 0.001009909 -0.000524487 0.003154626 0.004412415 0.006155307 -0.006934349 0.003397675 -0.002983059 -0.004154777 0.003735016 0.002427664 -0.000110528 0.003073676 0.005405863 -0.001019358 0.011712883 0.000206241 -0.001105439 -0.007066574 0.000007535 0.001013971 -0.006384151 -0.001069661 0.001120047 0.006212995 -0.003011909 -0.006687729 0.001640428 0.000988849 0.004323773 0.004000134 0.005075101 -0.007465934 0.049624752 0.014668911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -796.431148716567 -796.431166589241 -0.000017872675 -796.431166027879 0.000000561363 -796.431166782454 -0.000000754576 -796.431166773704 0.000000008750 -796.431166801073 -0.000000027369 -796.431166803461 -0.000000002389 -796.431166803543 -0.000000000081 -796.431166803556 -0.000000000013 -796.431166803548 0.000000000007 -796.431166804 10 7.928516030050e+02 -3.874433978879e+03 1.278798644254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 4160749568 MDV= 4027941052 LenX= 4027941052 LenY= 4027908211 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. (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 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 -18.807823 -18.791130 -18.791001 -18.766930 -14.202586 -14.061684 -10.043197 -10.038190 -9.985966 -9.970367 -9.954030 -9.939358 -9.937348 -9.936744 -9.936622 -9.927496 -1.099585 -1.003861 -0.979746 -0.943957 -0.888727 -0.812307 -0.755744 -0.735928 -0.708759 -0.696623 -0.649214 -0.594799 -0.570785 -0.538326 -0.533438 -0.511347 -0.483795 -0.470077 -0.461072 -0.460112 -0.443083 -0.440928 -0.421874 -0.417276 -0.414271 -0.407530 -0.398721 -0.390197 -0.383116 -0.378175 -0.367469 -0.354219 -0.342175 -0.332585 -0.296483 -0.262345 -0.255766 -0.253758 -0.249323 -0.232986 -0.229868 -0.226489 -0.131241 -0.111898 -0.069049 -0.064287 -0.019060 0.050532 0.059231 0.074066 0.081630 0.085349 0.093247 0.100884 0.106484 0.124209 0.131452 0.138813 0.142322 0.149269 0.157837 0.165693 0.168565 0.176413 0.191448 0.194367 0.219187 0.222390 0.233993 0.238192 0.244479 0.252361 0.264084 0.272345 0.279290 0.294556 0.299800 0.310230 0.314497 0.321906 0.324786 0.335467 0.339479 0.345790 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1.547132 1.937167 1.647373 1.612571 1.384919 2.334002 1.393261 1.392191 1.663760 1.944765 1.586907 1.390856 1.263623 1.894586 1.416368 1.341256 1.720369 1.599236 1.392075 1.950389 1.694174 1.441332 1.417920 1.673321 1.975364 2.358889 1.640198 2.381477 2.396470 2.583378 1.700608 2.431660 2.038458 2.084613 1.407462 2.018231 1.214835 2.233006 1.415047 1.732059 1.816713 1.311248 1.921999 1.828127 1.258027 1.107467 1.670169 1.327800 1.774786 1.695276 1.649147 2.397463 1.930152 1.829530 1.493261 1.750695 1.360877 1.624863 1.456122 1.525838 1.505286 1.342121 1.811831 2.093428 1.399534 1.496944 1.690713 1.541881 1.807755 1.420722 1.824744 2.027818 1.628141 1.854492 2.195645 2.322012 1.798745 1.717744 2.543738 1.704616 2.473830 2.329440 2.680638 1.876201 2.038998 1.938801 2.123625 2.948787 2.036169 2.536321 2.414127 2.188904 2.319626 3.157602 2.577945 2.402078 2.349606 2.275474 2.610554 2.647619 2.329440 2.572863 2.397380 2.319467 2.578032 2.557862 2.716590 2.244815 2.556173 2.963811 2.602102 2.773549 2.849245 2.812876 2.910498 2.864030 2.850581 2.785348 2.804721 2.885652 2.684627 2.629842 2.760237 2.915357 2.624737 2.547317 2.756324 2.774433 2.784678 3.333978 3.330861 3.457128 3.646200 4.874596 5.015961 5.077963 5.361368 57.410560 57.414272 57.401284 57.412122 57.406633 57.382295 57.391334 57.391795 57.398648 57.383040 80.066896 80.071879 105.851976 105.846395 105.844596 105.838484 7.928516030050D+02 PT3244.300S 2017-06-13T09:37:22.000+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 O O O O N N C C C C C C C C C C H H H H H H H H H H -0.200007 -0.171084 -0.209860 -0.204766 -0.446132 0.027849 0.550704 -0.660325 0.238412 -0.433418 -0.313834 0.397318 -0.361919 -0.403899 0.224203 -0.747055 0.231929 0.278771 0.313111 0.241211 0.324374 0.289687 0.292266 0.242904 0.266493 0.233067 0.00000 -14.06168 -10.04320 -10.03819 -9.98597 -9.97037 -9.95403 -9.93936 -9.93735 -9.93674 -9.93662 -9.92750 -1.09959 -1.00386 -0.97975 -0.94396 -0.88873 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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|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 -18.80782 -18.79113 -18.79100 -18.76693 -14.20259 -14.06168 -10.04320 -10.03819 -9.98597 -9.97037 -9.95403 -9.93936 -9.93735 -9.93674 -9.93662 -9.92750 -1.09959 -1.00386 -0.97975 -0.94396 -0.88873 -0.81231 -0.75574 -0.73593 -0.70876 -0.69662 -0.64921 -0.59480 -0.57078 -0.53833 -0.53344 -0.51135 -0.48380 -0.47008 -0.46107 -0.46011 -0.44308 -0.44093 -0.42187 -0.41728 -0.41427 -0.40753 -0.39872 -0.39020 -0.38312 -0.37817 -0.36747 -0.35422 -0.34218 -0.33258 -0.29648 -0.26235 -0.25577 -0.25376 -0.24932 -0.23299 -0.22987 -0.22649 -0.13124 -0.11190 -0.06905 -0.06429 -0.01906 0.05053 0.05923 0.07407 0.08163 0.08535 0.09325 0.10088 0.10648 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.97447 0.86397 1.30267 1.04358 1.02935 0.42731 0.23178 0.37765 1.13253 0.85918 0.97345 0.87884 1.21780 1.11279 1.04079 0.34813 0.30816 0.37890 1.13276 0.85883 0.99036 0.92970 1.27196 0.98348 1.03135 0.40432 0.25413 0.36159 1.13276 0.85883 0.99069 0.92968 1.25621 0.97629 1.05401 0.39456 0.24895 0.37297 1.15915 0.83106 0.82439 0.76132 0.97234 1.03065 1.11966 0.12511 0.19037 0.44447 1.15966 0.83047 0.89420 0.64726 1.00517 0.94230 0.96117 0.17809 0.06563 0.29598 1.17442 0.81407 0.77022 0.31785 0.81941 0.94653 0.79484 -0.10487 -0.19662 0.16417 1.17421 0.81411 0.72507 0.69876 0.88657 0.90660 0.91640 0.15050 0.15113 0.19898 1.17454 0.81414 0.78973 0.25844 0.88567 0.84408 0.74786 0.07888 0.06207 0.15679 1.17434 0.81409 0.74712 0.57322 0.92282 0.91133 0.79451 0.12131 0.12562 0.23789 1.17435 0.81407 0.75136 0.56424 0.91946 0.92887 0.77845 0.02320 0.13326 0.22910 1.17437 0.81402 0.76662 0.35972 0.77282 0.94846 0.85998 -0.06672 -0.21563 0.19338 1.17439 0.81405 0.75607 0.55404 0.92690 0.92949 0.75764 0.09618 0.12662 0.20844 1.17439 0.81401 0.75527 0.57663 0.93377 0.92982 0.74764 0.10540 0.12225 0.20546 1.17474 0.81391 0.80054 0.33806 0.90331 0.82244 0.69145 -0.00653 0.05031 0.12284 1.17419 0.81430 0.72807 0.72139 0.86383 0.95373 0.92524 0.12746 0.24939 0.20166 0.49634 0.22492 0.50299 0.22363 0.46842 0.16301 0.51303 0.23985 0.50406 0.18063 0.50653 0.20639 0.50637 0.20734 0.49924 0.24629 0.50410 0.22971 0.50373 0.24950 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 O O O N N C C C C C C C C C C H H H H H H H H H H -0.242484 -0.250569 -0.218496 -0.214948 -0.458503 0.020076 0.499975 -0.622326 0.187796 -0.422256 -0.316362 0.392987 -0.343824 -0.364636 0.288913 -0.759258 0.278738 0.273381 0.368568 0.247115 0.315306 0.287080 0.286294 0.254465 0.266192 0.246776 0.00000 3.87620139e+00 6.18782603e-01 -2.31176849e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.8523 1.5728 -0.5876 9.9944 -95.5166 -99.1971 -92.2662 2.2752 0.7973 -2.7672 0.1433 -3.5371 3.3938 2.2752 0.7973 -2.7672 368.2544 -18.5675 31.5913 -26.4482 -7.3029 -13.0787 0.5025 -7.7464 16.3477 -6.8294 -6369.5861 -781.1222 -221.0607 -77.1664 218.5912 -123.1638 -108.8675 142.4998 -108.3848 -1266.9660 -1028.8057 -175.4318 -70.1714 70.1977 -34.8815 0 -796.4311668 6.343E-9 1.173E-5 0.1065737,-2.6297515,2.5231777,1.691545,0.5927973,-2.057363 C01 [X(C10H10N2O4)] 3.8762014 0.6187826 -0.2311768 @ 0.000004504 -0.000015077 -0.000004734 -0.000007903 0.000036875 0.000015383 -0.000002157 -0.000005157 -0.000004737 0.000001698 0.000007164 -0.000001692 -0.000026523 -0.000027498 -0.000012543 -0.000002903 -0.000007115 0.000009103 -0.000006133 -0.000002167 0.000000253 -0.000020517 0.000001913 0.000016304 -0.000000852 0.000022298 -0.000004896 0.000002554 0.000002462 -0.000006159 -0.000002568 -0.000005747 0.000008299 -0.000000818 0.000000453 -0.000002000 0.000005632 -0.000000278 0.000005362 0.000002868 -0.000001878 -0.000009998 0.000034583 -0.000041038 -0.000013249 -0.000011661 0.000005247 0.000008993 0.000004963 0.000007770 -0.000008695 0.000002536 0.000002574 -0.000006589 0.000028211 0.000021675 0.000020151 0.000000112 -0.000002062 0.000001386 0.000001036 0.000003873 -0.000008871 -0.000003048 -0.000003680 0.000002447 -0.000001549 0.000001060 -0.000001203 -0.000001284 -0.000000242 -0.000002157 -0.000001888 0.000000447 0.000001467 0.000001104 -0.000001871 -0.000001624 212.11799999999988 AuxInfo=1/0/N:16,10,11,13,14,8,15,7,12,9,5,6,2,1,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:26O1O1O1O1NNC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s4;s5;;s1s5s8;s7;s7;s6;s10s12;s11s12;s2s8;s15;s8;s8;s5;s10;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000078547 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:16,10,11,13,14,8,15,7,12,9,5,6,2,1,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:26O1O1O1O1NNC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s4;s5;;s1s5s8;s7;s7;s6;s10s12;s11s12;s2s8;s15;s8;s8;s5;s10;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20666.inp" -scrdir="/scratch/" chk=000078547-Freq.chk nprocshared=8 mem=31GB #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 000078547 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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| 0.000094 0.000031 0.053197 0.012152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.122019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.3525803889 180 424 180 58 58 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 0 212.11799999999988 AuxInfo=1/0/N:16,10,11,13,14,8,15,7,12,9,5,6,2,1,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:26O1O1O1O1NNC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s4;s5;;s1s5s8;s7;s7;s6;s10s12;s11s12;s2s8;s15;s8;s8;s5;s10;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.287018 0.000000 7.698556 8.362965 0.000000 7.020590 8.856133 2.282884 0.000000 2.358261 2.715969 6.393937 6.423910 0.000000 6.699482 7.944241 1.294384 1.293497 5.697123 0.000000 2.995030 3.919340 5.026458 5.026303 1.413392 4.285640 0.000000 2.431150 2.451972 8.868511 8.733232 2.480621 8.118529 3.851748 0.000000 1.265138 3.041340 7.525720 7.230578 1.388780 6.687038 2.520482 1.546327 0.000000 4.396967 4.214140 4.175012 4.800724 2.420321 3.771081 1.426095 4.863641 3.754625 0.000000 2.916998 5.182501 4.812989 4.185943 2.498256 3.782864 1.425103 4.582475 3.056351 2.465978 0.000000 5.326990 6.520925 2.376656 2.377075 4.221895 1.475430 2.810210 6.646923 5.231093 2.424222 2.436924 0.000000 5.394468 5.598831 2.774037 3.652363 3.716588 2.491612 2.456585 6.193540 4.964912 1.401670 2.847198 1.414216 0.000000 4.271453 6.358096 3.653512 2.781007 3.763086 2.494082 2.446684 5.973768 4.457098 2.827475 1.405283 1.412702 2.465891 0.000000 3.774283 1.267512 9.134096 9.350293 2.955136 8.566386 4.335927 1.531094 2.662591 4.976996 5.384852 7.102380 6.372245 6.694530 0.000000 4.903072 2.427647 10.580391 10.800598 4.437775 10.026130 5.812362 2.591489 3.966144 6.435331 6.810302 8.567293 7.824497 8.135434 1.514323 0.000000 2.863925 2.962583 9.247437 9.098724 3.004997 8.498999 4.308842 1.111922 2.147225 5.292652 4.997002 7.043559 6.600423 6.364473 2.135346 3.029777 0.000000 2.550221 3.303194 9.621843 9.309397 3.328061 8.795408 4.612119 1.103333 2.144565 5.730348 5.133553 7.342057 7.013643 6.534095 2.178456 2.677022 1.761821 0.000000 3.223692 1.829218 6.735065 7.075926 1.039578 6.211008 2.108646 2.514690 2.045494 2.567848 3.411477 4.762186 3.967069 4.555151 2.425349 3.912382 3.023425 3.490491 0.000000 4.897263 3.635078 4.834965 5.772919 2.626259 4.654753 2.186380 4.817382 4.011941 1.096074 3.457106 3.420973 2.165898 3.923522 4.606527 6.000786 5.232824 5.763187 2.316461 0.000000 2.200566 5.407046 5.786191 4.853485 2.746149 4.669491 2.178508 4.298999 2.768781 3.450708 1.090900 3.433515 3.937973 2.178029 5.351514 6.688017 4.688236 4.661384 3.773088 4.352742 0.000000 6.436581 6.140638 2.429888 3.975554 4.602725 2.690961 3.457646 7.043036 5.916870 2.183789 3.939624 2.171196 1.092779 3.446791 7.050594 8.464826 7.436416 7.908471 4.672530 2.520126 5.030481 0.000000 4.731499 7.327516 3.976359 2.435946 4.670986 2.691441 3.447016 6.704195 5.160700 3.920272 2.180752 2.167526 3.445675 1.093177 7.559847 8.967936 7.068787 7.153643 5.537325 5.016344 2.531304 4.331873 0.000000 4.958786 3.062344 10.815050 10.932353 4.757540 10.215626 6.072597 2.958718 4.180316 6.766869 6.959134 8.773787 8.114735 8.275591 2.152127 1.107872 3.636543 2.706023 4.360655 6.417418 6.766800 8.789530 9.052127 0.000000 5.843402 2.568947 10.891445 11.322282 5.031016 10.455335 6.349905 3.516604 4.803009 6.760862 7.478160 9.022845 8.138926 8.743762 2.161137 1.100384 3.875591 3.750483 4.321747 6.164015 7.481682 8.659482 9.642596 1.795569 0.000000 5.094997 3.231315 11.279123 11.382602 4.978808 10.664801 6.389808 2.768372 4.296423 7.125546 7.291706 9.191868 8.520941 8.660396 2.173805 1.105287 2.864339 2.676798 4.560688 6.750268 7.053332 9.210049 9.438856 1.775730 1.808943 0.000000 C10H10N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:16,10,11,13,14,8,15,7,12,9,5,6,2,1,3,4/E:(2,3)(4,5)(15,16)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:26O1O1O1O1NNC3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3s4;s5;;s1s5s8;s7;s7;s6;s10s12;s11s12;s2s8;s15;s8;s8;s5;s10;s11;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5948308 0.1986913 0.1780119 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= 5843 LenP2D= 19487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.67D-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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -795.969069348193 -795.980080189169 -0.011010840976 -789.525517475647 6.454562713522 -795.969374979599 -6.443857503952 -796.038631450952 -0.069256471353 -796.397283129659 -0.358651678707 -796.426581009624 -0.029297879965 -796.427200721246 -0.000619711622 -796.428648277094 -0.001447555848 -796.430102031863 -0.001453754768 -796.430245305856 -0.000143273993 -796.430739158750 -0.000493852894 -796.430987783355 -0.000248624605 -796.431116372884 -0.000128589528 -796.431118205720 -0.000001832836 -796.431168450725 -0.000050245004 -796.431168469807 -0.000000019083 -796.431168580335 -0.000000110527 -796.431168608176 -0.000000027841 -796.431168656884 -0.000000048708 -796.431168669896 -0.000000013012 -796.431168670319 -0.000000000424 -796.431168670354 -0.000000000035 -796.431168670359 -0.000000000005 -796.431168670 24 7.928515417138e+02 -3.874433929438e+03 1.278798638665e+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= 4160749568 MDV= 4027940756 LenX= 4027940756 LenY= 4027907915 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= 4160749124 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662854. 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= 8.74D-15 1.23D-09 XBig12= 7.88D+02 2.41D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.74D-15 1.23D-09 XBig12= 5.74D+02 5.67D+00. 78 vectors produced by pass 2 Test12= 8.74D-15 1.23D-09 XBig12= 1.03D+00 1.17D-01. 78 vectors produced by pass 3 Test12= 8.74D-15 1.23D-09 XBig12= 1.00D-03 4.41D-03. 65 vectors produced by pass 4 Test12= 8.74D-15 1.23D-09 XBig12= 1.62D-07 4.67D-05. 17 vectors produced by pass 5 Test12= 8.74D-15 1.23D-09 XBig12= 2.31D-11 6.25D-07. 2 vectors produced by pass 6 Test12= 8.74D-15 1.23D-09 XBig12= 4.08D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 396 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.788 -12.607 142.727 2.314 3.552 64.091 462.483 -41.910 383.846 10.288 19.379 99.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT875.400S 2017-06-13T09:39:28.000+02:00 -18.80783 -18.79113 -18.79100 -18.76692 -14.20259 -14.06169 -10.04320 -10.03819 -9.98597 -9.97037 -9.95403 -9.93936 -9.93735 -9.93674 -9.93662 -9.92749 -1.09959 -1.00386 -0.97974 -0.94396 -0.88873 -0.81231 -0.75574 -0.73593 -0.70876 -0.69662 -0.64921 -0.59480 -0.57078 -0.53833 -0.53344 -0.51135 -0.48380 -0.47008 -0.46107 -0.46011 -0.44308 -0.44093 -0.42187 -0.41728 -0.41427 -0.40753 -0.39872 -0.39020 -0.38312 -0.37818 -0.36747 -0.35422 -0.34218 -0.33258 -0.29648 -0.26235 -0.25577 -0.25376 -0.24932 -0.23298 -0.22987 -0.22649 -0.13124 -0.11190 -0.06905 -0.06429 -0.01906 0.05053 0.05923 0.07405 0.08163 0.08535 0.09324 0.10088 0.10648 0.12420 0.13145 0.13882 0.14232 0.14927 0.15784 0.16569 0.16857 0.17641 0.19144 0.19436 0.21919 0.22237 0.23398 0.23817 0.24448 0.25236 0.26409 0.27234 0.27929 0.29451 0.29979 0.31023 0.31450 0.32193 0.32479 0.33546 0.33949 0.34578 0.36347 0.36745 0.37301 0.37919 0.38699 0.39546 0.40570 0.40913 0.44044 0.44676 0.45777 0.46620 0.46704 0.47318 0.49638 0.52574 0.54055 0.54512 0.57185 0.58228 0.59264 0.60981 0.61077 0.62464 0.64030 0.67800 0.68123 0.69801 0.70287 0.72917 0.74223 0.76725 0.77525 0.79437 0.82958 0.84117 0.85655 0.86550 0.88939 0.90197 0.91201 0.93983 0.94813 0.95458 0.99097 0.99791 1.03012 1.03606 1.05404 1.07435 1.09436 1.17248 1.19404 1.23807 1.27061 1.30187 1.33339 1.35269 1.43470 1.45028 1.54753 1.59697 1.68399 1.75427 22.25400 22.35214 22.43703 22.52793 22.54825 22.57752 22.59638 22.60014 22.69078 22.74620 31.35152 31.49383 41.45677 41.47195 41.53071 41.56458 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 O O O N N C C C C C C C C C C H H H H H H H H H H -0.242443 -0.250535 -0.218495 -0.214940 -0.458485 0.020042 0.499944 -0.622309 0.187642 -0.422190 -0.316324 0.393005 -0.343834 -0.364571 0.288842 -0.759259 0.278757 0.273399 0.368571 0.247134 0.315284 0.287072 0.286267 0.254471 0.266192 0.246766 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 O O N N C C C C C C C C C C -0.242443 -0.250535 -0.218495 -0.214940 -0.089914 0.020042 0.499944 -0.070154 0.187642 -0.175057 -0.001040 0.393005 -0.056762 -0.078304 0.288842 0.008170 0.00000 -3.90722939e+00 -4.01078474e-01 -1.81316547e-01 2.55788412e+02 -1.26068946e+01 1.42727151e+02 2.31424407e+00 3.55210781e+00 6.40907501e+01 -7.4693 -4.9179 -0.4784 -0.0004 0.0008 0.0010 27.1440 48.5336 60.8876 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 27.1147 48.5319 60.8863 75.7010 81.0718 88.7852 139.1393 158.3161 174.5860 230.6971 269.7458 317.3675 333.5393 383.1348 398.9074 417.0194 447.1576 503.7622 508.3576 551.0804 574.8165 605.1080 625.1481 669.1796 695.6415 741.0535 779.7553 817.6515 832.3138 841.0481 879.4554 881.5706 922.6760 934.2909 979.8110 985.4449 1000.2915 1011.0134 1027.5804 1095.8014 1118.0276 1166.0680 1178.8599 1183.7619 1212.0995 1227.0873 1281.8851 1300.4252 1315.8497 1355.7146 1376.3435 1397.0220 1412.0876 1431.1402 1439.5976 1451.7570 1488.8731 1547.6040 1594.4732 1602.2016 1617.8389 1650.2772 2972.7012 2983.9900 3067.0070 3075.0261 3129.8488 3138.1861 3178.0048 3186.0161 3200.9831 3239.7697 4.0318 6.0657 3.7815 6.2609 6.1229 3.9101 1.2215 6.1494 7.1360 8.3087 4.5059 5.2106 5.5097 4.6403 9.7309 3.0156 2.3543 3.2265 7.0474 4.2647 3.9009 5.2790 7.1000 4.7185 6.4869 4.5992 8.1358 1.9007 2.3514 2.0063 1.6600 2.3064 1.4916 2.6083 1.8962 1.3442 3.0275 1.3220 1.8508 3.0495 1.2881 1.9973 1.4310 1.4110 3.5539 4.7189 2.0970 1.5062 1.8517 7.7105 1.2437 6.4022 1.1059 4.4322 1.0804 1.0581 2.6082 2.5377 6.3273 7.0318 6.0422 2.9662 1.0673 1.0393 1.0945 1.0906 1.1004 1.0910 1.0905 1.0948 1.0960 1.0819 0.0017 0.0084 0.0083 0.0211 0.0237 0.0182 0.0139 0.0908 0.1282 0.2605 0.1932 0.3092 0.3611 0.4013 0.9123 0.3090 0.2774 0.4824 1.0730 0.7631 0.7594 1.1389 1.6348 1.2449 1.8495 1.4881 2.9145 0.7487 0.9598 0.8362 0.7564 1.0561 0.7481 1.3414 1.0725 0.7691 1.7848 0.7961 1.1514 2.1575 0.9486 1.6001 1.1717 1.1650 3.0763 4.1864 2.0303 1.5007 1.8890 8.3497 1.3881 7.3619 1.2993 5.3485 1.3192 1.3139 3.4064 3.5810 9.4777 10.6354 9.3179 4.7596 5.5571 5.4524 6.0659 6.0757 6.3513 6.3305 6.4893 6.5474 6.6167 6.6906 0.8208 0.1321 3.2848 6.8756 1.1218 8.3068 0.4898 5.3791 6.7108 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