Gaussian 09 GINC-KIMIK2032 CBGUSER 000227823 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:14,16,13,15,10,12,8,11,6,9,7,4,5,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:26OO1O1N2NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s5s7;s6;s1s10;s9s11;s8;s8;s4s13;s1;s10;s12;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14558.inp" -scrdir="/scratch/" chk=000227823.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227823 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 14 14 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 5 6 6 6 7 8 8 9 10 10 11 12 13 13 14 14 14 15 16 16 16 11 16 5 5 7 15 9 7 8 10 9 13 14 12 11 17 12 18 15 19 20 21 22 23 24 25 26 1.3759 1.4497 1.2294 1.2075 1.3922 1.3247 1.4958 1.4315 1.4497 1.4146 1.4335 1.3733 1.4908 1.3824 1.3889 1.0906 1.4181 1.0975 1.4341 1.0879 1.1012 1.0994 1.1012 1.0993 1.0989 1.0939 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 2 2 3 7 7 8 4 4 6 6 6 13 5 5 7 6 6 11 1 1 10 9 9 11 8 8 15 8 8 8 20 20 21 4 4 13 1 1 1 24 24 25 1 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 14 14 14 15 15 15 16 16 16 16 16 16 16 15 3 9 9 8 10 10 6 9 9 13 14 14 7 12 12 11 17 17 10 12 12 11 18 18 15 19 19 20 21 22 21 22 22 13 23 23 24 25 26 25 26 26 117.9728 118.7015 124.3073 114.9348 120.7579 117.7681 119.8764 122.3555 121.7196 119.7141 118.5663 118.9337 120.0501 121.0162 122.6703 116.3214 121.0083 119.686 120.9733 119.3407 113.736 124.7379 121.5261 119.3368 119.8038 120.8595 119.5314 121.7504 118.7182 111.512 112.6917 111.5129 106.6927 107.4109 106.6925 123.3456 116.8709 119.7835 101.4248 110.4909 110.4909 110.8816 110.8812 112.1816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 11 15 15 7 7 2 2 3 3 8 8 10 10 7 7 10 10 7 7 8 8 4 4 6 6 6 6 14 14 6 6 6 13 13 13 5 5 7 7 6 6 17 17 1 1 10 10 8 8 19 19 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 11 11 16 16 16 7 7 15 15 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 10 12 24 25 26 6 9 13 23 7 12 7 12 4 9 4 9 13 14 13 14 11 17 11 17 5 12 5 12 15 19 15 19 20 21 22 20 21 22 11 18 11 18 1 12 1 12 9 18 9 18 4 23 4 23 179.9795 -0.037 -179.9841 62.3881 -62.3568 0.1068 -179.9761 -0.016 179.9919 -178.7978 1.2141 1.3202 -178.6678 -0.1263 179.9557 179.8537 -0.0644 0.0555 -179.9542 -179.9239 0.0664 -0.0282 179.9959 179.9508 -0.0251 0.2221 -179.7904 -179.8581 0.1294 0.0292 -179.9962 -179.9611 0.0135 60.0278 179.992 -60.0433 -119.9821 -0.0178 119.9468 179.889 -0.1068 -0.0993 179.9049 -179.955 0.0608 0.0213 -179.9629 -179.9794 0.0163 0.0029 179.9987 -0.0525 179.9393 179.9721 -0.036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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= 6201 LenP2D= 21109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.62D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00430 0.00883 0.01034 0.01479 0.01491 0.01587 0.01696 0.01850 0.01897 0.01943 0.01984 0.02009 0.02052 0.02086 0.02133 0.02161 0.02259 0.02681 0.07245 0.07266 0.09880 0.10062 0.10628 0.13993 0.15685 0.15984 0.15995 0.16000 0.16004 0.16017 0.16021 0.16077 0.16657 0.20104 0.21267 0.22495 0.22986 0.23628 0.24140 0.24908 0.25016 0.25336 0.25390 0.30251 0.31923 0.33451 0.33552 0.33614 0.33723 0.33766 0.33810 0.33838 0.34362 0.34364 0.34757 0.35032 0.35563 0.37283 0.38450 0.39583 0.41010 0.41446 0.42923 0.44592 0.46013 0.47004 0.49039 0.49601 0.56375 0.58276 0.72112 0.92778 RFO step: Lambda=-3.05131905D-07. 1 2 0.00088972 0.00000090 0.00000084 0.00000016 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 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 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 2.63890 2.77634 2.45130 2.42383 2.61535 2.53928 2.80437 2.74740 2.74012 2.68998 2.71199 2.64163 2.85999 2.63747 2.65151 2.06614 2.69580 2.06505 2.70625 2.06915 2.09075 2.08290 2.09089 2.07160 2.07717 2.09124 2.09094 2.06057 2.04183 2.17532 2.03841 2.06866 2.05357 2.09400 2.13559 2.15370 2.09094 2.03778 2.05079 2.11250 2.11987 2.10973 2.02773 2.14573 2.11051 2.11202 2.06063 2.02694 2.15848 2.09776 2.07920 2.07107 2.13289 2.10278 2.10145 2.07884 1.94499 1.93567 1.94467 1.88376 1.86864 1.88310 2.16255 2.02570 2.09493 1.83079 1.94119 1.94125 1.91464 1.91545 1.91869 3.12953 -0.01613 -3.13123 1.08335 -1.06163 0.03678 3.13504 0.00473 -3.13309 -2.38340 0.75773 0.79906 -2.34300 -0.04978 3.13393 3.08449 -0.01499 0.02045 -3.12761 -3.11363 0.02150 -0.01970 3.13027 3.11421 -0.01900 0.09324 -3.04786 -3.08887 0.05322 0.01737 -3.14065 -3.11773 0.00744 1.03544 3.13455 -1.05058 -2.11288 -0.01377 2.08428 3.08681 -0.04794 -0.05526 3.09318 -3.12663 0.01888 0.00682 -3.13085 -3.11955 0.01494 0.01781 -3.13088 -0.03236 3.10531 3.12545 -0.02007 0.00005 0.00003 -0.00022 0.00010 -0.00010 0.00003 0.00008 0.00005 -0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00005 -0.00001 0.00000 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00013 0.00005 -0.00005 -0.00001 0.00006 -0.00001 0.00004 -0.00003 -0.00002 0.00006 -0.00004 0.00002 0.00001 -0.00003 0.00009 -0.00009 0.00000 0.00001 -0.00002 0.00001 -0.00007 0.00010 -0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00008 -0.00002 0.00001 0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00009 -0.00007 0.00000 0.00003 -0.00002 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00004 0.00001 0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 0.00000 -0.00012 0.00009 0.00004 0.00008 0.00051 0.00061 0.00053 0.00063 0.00013 -0.00008 0.00011 -0.00010 -0.00006 -0.00003 -0.00004 -0.00001 0.00012 0.00005 0.00010 0.00003 -0.00007 -0.00018 0.00014 0.00003 -0.00001 0.00000 -0.00004 -0.00003 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 -0.00007 -0.00006 0.00004 0.00005 -0.00004 -0.00005 0.00003 0.00001 -0.00005 -0.00005 -0.00003 -0.00004 0.00002 -0.00002 0.00001 -0.00003 0.00006 0.00009 -0.00026 0.00007 -0.00028 0.00002 0.00047 0.00021 -0.00011 -0.00005 -0.00001 0.00003 0.00004 0.00014 -0.00003 -0.00001 0.00001 -0.00005 -0.00006 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00004 -0.00003 -0.00004 0.00025 0.00022 -0.00025 0.00000 0.00027 0.00002 0.00020 -0.00022 -0.00018 0.00038 -0.00020 0.00008 0.00005 -0.00013 0.00049 -0.00044 -0.00006 -0.00001 -0.00010 0.00011 -0.00016 0.00031 -0.00015 0.00020 -0.00024 0.00004 -0.00007 0.00007 0.00000 0.00003 -0.00006 0.00002 0.00001 0.00005 -0.00005 -0.00006 -0.00004 0.00008 -0.00034 0.00004 0.00006 0.00001 0.00003 0.00017 0.00041 0.00005 0.00012 0.00029 0.00000 0.00065 0.00065 -0.00115 0.00113 -0.00256 -0.00307 -0.00281 -0.00332 -0.00011 -0.00013 -0.00028 -0.00030 0.00004 -0.00033 0.00022 -0.00016 -0.00017 0.00015 -0.00035 -0.00003 -0.00012 0.00043 -0.00012 0.00043 -0.00049 -0.00037 -0.00012 0.00001 -0.00008 -0.00009 -0.00018 -0.00047 -0.00048 -0.00057 0.00042 0.00043 -0.00010 -0.00009 0.00018 0.00053 -0.00014 0.00021 -0.00001 -0.00002 -0.00039 -0.00040 0.00111 -0.00125 0.00099 -0.00138 0.00009 0.00009 -0.00023 0.00015 -0.00029 0.00004 0.00052 0.00024 -0.00011 -0.00005 -0.00001 0.00004 0.00006 0.00011 -0.00005 -0.00001 0.00000 -0.00004 -0.00008 -0.00003 -0.00003 -0.00003 -0.00002 0.00001 -0.00004 -0.00003 -0.00003 0.00024 0.00022 -0.00023 -0.00002 0.00026 0.00003 0.00023 -0.00026 -0.00019 0.00047 -0.00027 0.00007 0.00008 -0.00015 0.00049 -0.00049 0.00000 -0.00001 -0.00009 0.00010 -0.00016 0.00032 -0.00016 0.00020 -0.00028 0.00008 -0.00007 0.00006 0.00002 0.00001 -0.00010 0.00000 0.00004 0.00007 -0.00001 -0.00004 -0.00006 0.00009 -0.00033 0.00003 0.00005 0.00003 0.00006 0.00015 0.00038 0.00003 0.00010 0.00024 0.00000 0.00053 0.00075 -0.00110 0.00121 -0.00205 -0.00246 -0.00228 -0.00269 0.00002 -0.00021 -0.00017 -0.00040 -0.00002 -0.00036 0.00018 -0.00017 -0.00005 0.00020 -0.00025 0.00000 -0.00018 0.00025 0.00002 0.00046 -0.00051 -0.00037 -0.00016 -0.00002 -0.00013 -0.00014 -0.00022 -0.00049 -0.00049 -0.00058 0.00035 0.00037 -0.00007 -0.00005 0.00014 0.00048 -0.00011 0.00023 -0.00006 -0.00008 -0.00042 -0.00044 0.00113 -0.00127 0.00100 -0.00140 2.63898 2.77644 2.45107 2.42399 2.61506 2.53931 2.80489 2.74764 2.74001 2.68994 2.71198 2.64167 2.86005 2.63758 2.65146 2.06613 2.69580 2.06501 2.70616 2.06912 2.09072 2.08288 2.09086 2.07161 2.07713 2.09121 2.09091 2.06081 2.04205 2.17509 2.03839 2.06892 2.05360 2.09423 2.13533 2.15351 2.09141 2.03751 2.05086 2.11258 2.11972 2.11022 2.02724 2.14573 2.11050 2.11193 2.06073 2.02678 2.15881 2.09759 2.07940 2.07079 2.13297 2.10271 2.10150 2.07886 1.94500 1.93557 1.94467 1.88380 1.86870 1.88309 2.16251 2.02565 2.09502 1.83045 1.94122 1.94130 1.91467 1.91550 1.91884 3.12991 -0.01610 -3.13113 1.08359 -1.06164 0.03731 3.13578 0.00362 -3.13187 -2.38545 0.75527 0.79678 -2.34569 -0.04976 3.13372 3.08432 -0.01539 0.02044 -3.12797 -3.11345 0.02133 -0.01975 3.13047 3.11396 -0.01900 0.09305 -3.04761 -3.08885 0.05368 0.01686 -3.14102 -3.11789 0.00741 1.03531 3.13441 -1.05080 -2.11337 -0.01427 2.08371 3.08716 -0.04756 -0.05533 3.09314 -3.12649 0.01935 0.00672 -3.13062 -3.11961 0.01486 0.01739 -3.13133 -0.03123 3.10404 3.12644 -0.02147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000037 0.004410 0.000890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.170234e-07 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 1 1 2 3 4 4 5 6 6 6 7 8 8 9 10 10 11 12 13 13 14 14 14 15 16 16 16 11 16 5 5 7 15 9 7 8 10 9 13 14 12 11 17 12 18 15 19 20 21 22 23 24 25 26 1.3964 1.4692 1.2972 1.2826 1.384 1.3437 1.484 1.4539 1.45 1.4235 1.4351 1.3979 1.5134 1.3957 1.4031 1.0934 1.4266 1.0928 1.4321 1.0949 1.1064 1.1022 1.1064 1.0962 1.0992 1.1066 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 7 2 2 3 7 7 8 4 4 6 6 6 13 5 5 7 6 6 11 1 1 10 9 9 11 8 8 15 8 8 8 20 20 21 4 4 13 1 1 1 24 24 25 1 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 14 14 14 15 15 15 16 16 16 16 16 16 16 15 3 9 9 8 10 10 6 9 9 13 14 14 7 12 12 11 17 17 10 12 12 11 18 18 15 19 19 20 21 22 21 22 22 13 23 23 24 25 26 25 26 26 118.0621 116.9882 124.6367 116.7922 118.5255 117.6609 119.9772 122.3604 123.3978 119.8022 116.7564 117.5018 121.0376 121.4596 120.8785 116.1804 122.9411 120.9233 121.0099 118.0652 116.1351 123.6719 120.1926 119.1291 118.6638 122.2059 120.4803 120.4041 119.109 111.4397 110.9057 111.4211 107.9314 107.0651 107.8936 123.9048 116.0641 120.0308 104.8963 111.2223 111.2252 109.7007 109.7471 109.9327 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 16 16 11 11 11 15 15 7 7 2 2 3 3 8 8 10 10 7 7 10 10 7 7 8 8 4 4 6 6 6 6 14 14 6 6 6 13 13 13 5 5 7 7 6 6 17 17 1 1 10 10 8 8 19 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 11 11 16 16 16 7 7 15 15 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 10 12 24 25 26 6 9 13 23 7 12 7 12 4 9 4 9 13 14 13 14 11 17 11 17 5 12 5 12 15 19 15 19 20 21 22 20 21 22 11 18 11 18 1 12 1 12 9 18 9 18 4 23 4 179.3088 -0.9243 -179.4062 62.0713 -60.8269 2.1074 179.6243 0.2708 -179.5127 -136.5589 43.4146 45.7826 -134.2439 -2.852 179.561 176.7283 -0.8587 1.1719 -179.1987 -178.3977 1.2317 -1.1287 179.3512 178.4312 -1.0889 5.3421 -174.6295 -176.9793 3.049 0.9949 -179.9462 -178.6328 0.4261 59.3262 179.5962 -60.1941 -121.0592 -0.7892 119.4205 176.861 -2.7466 -3.1662 177.2263 -179.1428 1.0816 0.391 -179.3845 -178.7373 0.8558 1.0206 -179.3863 -1.8542 177.9212 179.0748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:14,16,13,15,10,12,8,11,6,9,7,4,5,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:26OO1O1N2NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s5s7;s6;s1s10;s9s11;s8;s8;s4s13;s1;s10;s12;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.959639 0.000000 6.006518 2.154770 0.000000 5.579917 4.150700 2.644739 0.000000 4.921350 1.229447 1.207488 2.931432 0.000000 3.630332 4.764075 4.315517 2.466403 3.858794 0.000000 4.187739 3.627865 2.892191 1.392235 2.570445 1.431491 0.000000 4.824127 6.059288 5.243617 2.840567 5.036960 1.449651 2.466630 0.000000 3.707744 2.302096 2.354340 2.443678 1.495822 2.463004 1.433460 3.775860 0.000000 2.315268 4.922442 5.075661 3.746806 4.315832 1.414605 2.463270 2.509487 2.821780 0.000000 1.375879 4.048290 4.763237 4.207781 3.761836 2.424085 2.815732 3.767632 2.417308 1.388893 0.000000 2.475451 2.630181 3.551872 3.711183 2.445911 2.831074 2.451070 4.279977 1.382448 2.449485 1.418147 0.000000 6.035458 6.340304 5.068280 2.429009 5.184346 2.431857 2.781748 1.373347 4.215166 3.740124 4.855324 5.061728 0.000000 5.067244 7.311307 6.688422 4.331369 6.377462 2.547244 3.838752 1.490815 5.010036 2.954785 4.343582 5.217022 2.493710 0.000000 6.315941 5.474392 3.890580 1.324739 4.256169 2.781620 2.337678 2.425734 3.646273 4.194947 4.994384 4.788296 1.434078 3.806724 0.000000 1.449691 4.811822 6.314725 6.459443 5.130671 4.843234 5.097281 6.144210 4.247338 3.653647 2.421939 2.866258 7.275085 6.497494 7.369823 0.000000 2.496289 5.977197 6.156261 4.645814 5.405295 2.185980 3.459327 2.766874 3.912027 1.090615 2.145442 3.430005 4.127807 2.615849 4.874899 3.944830 0.000000 2.771506 2.266068 3.825370 4.592357 2.620133 3.928536 3.444711 5.377413 2.150300 3.442294 2.193676 1.097470 6.130639 6.289061 5.757807 2.567686 4.331624 0.000000 6.969651 7.401429 6.023356 3.384686 6.228273 3.438086 3.867632 2.154565 5.301028 4.654898 5.853369 6.137057 1.087936 2.736829 2.177046 8.260130 4.874285 7.211561 0.000000 4.818039 7.492806 7.047504 4.846386 6.639688 2.864757 4.203105 2.153852 5.230933 2.939240 4.264619 5.264022 3.226727 1.101173 4.450342 6.245869 2.409830 6.290030 3.503060 0.000000 6.163417 8.208229 7.378344 4.859398 7.203403 3.481817 4.633389 2.166988 5.912088 4.043862 5.431028 6.244152 2.627639 1.099419 4.058137 7.596022 3.697516 7.328398 2.406543 1.765444 0.000000 4.816579 7.488954 7.055848 4.846165 6.641456 2.864875 4.203615 2.153863 5.231739 2.938619 4.263861 5.263969 3.226537 1.101172 4.449876 6.244333 2.408542 6.289809 3.502842 1.775057 1.765442 0.000000 7.394586 6.081432 4.233746 2.068747 4.853479 3.880832 3.323979 3.417310 4.511461 5.293835 6.058889 5.746354 2.197972 4.688944 1.099268 8.408843 5.962795 6.657963 2.502867 5.359594 4.747781 5.358776 0.000000 1.985040 5.900387 7.405908 7.421015 6.226161 5.607929 6.038716 6.803583 5.294113 4.297512 3.256273 3.922371 8.019785 6.945605 8.250389 1.098932 4.330706 3.665097 8.952344 6.605746 8.027374 6.603798 9.313972 0.000000 2.099654 4.470944 6.074500 6.463039 4.893734 5.074889 5.155162 6.418665 4.180385 4.019357 2.740945 2.857616 7.469219 6.888607 7.446540 1.093921 4.433978 2.374670 8.479668 6.557773 7.979323 6.797752 8.448250 1.805906 0.000000 2.099668 4.463489 6.082716 6.461154 4.894899 5.074145 5.154323 6.417637 4.180434 4.019023 2.740735 2.857668 7.467646 6.887984 7.444475 1.093941 4.433805 2.375002 8.478026 6.798756 7.978500 6.556066 8.445724 1.805917 1.815756 0.000000 0.6384170 0.5077256 0.2838483 -9.99036 -9.97137 -9.96367 -9.96311 -9.94418 -9.94298 -9.94185 -9.93810 -9.92749 -9.92061 -9.90981 -1.16300 -1.00378 -0.99021 -0.88301 -0.81038 -0.77551 -0.73571 -0.70949 -0.67205 -0.65865 -0.64112 -0.59170 -0.57400 -0.52734 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81309 -18.78564 -18.78093 -14.21260 -13.99960 -9.99036 -9.97137 -9.96367 -9.96311 -9.94418 -9.94298 -9.94185 -9.93810 -9.92749 -9.92061 -9.90981 -1.16300 -1.00378 -0.99021 -0.88301 -0.81038 -0.77551 -0.73571 -0.70949 -0.67205 -0.65865 -0.64112 -0.59170 -0.57400 -0.52734 -0.49899 -0.49530 -0.49264 -0.48126 -0.46658 -0.45283 -0.43997 -0.43352 -0.42210 -0.40569 -0.40563 -0.38811 -0.37941 -0.37552 -0.36654 -0.35177 -0.34585 -0.33311 -0.30800 -0.29446 -0.27872 -0.26446 -0.25487 -0.24294 -0.23308 -0.21232 -0.18913 -0.12248 -0.07606 -0.05906 -0.02222 0.03307 0.03390 0.06516 0.07487 0.08523 0.10073 0.11855 0.12020 0.12690 0.13225 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-0.20183 0.07540 -0.04134 0.10580 0.19041 -0.05868 0.12353 0.11616 0.08744 0.03277 0.07401 -0.27461 0.04080 0.02207 0.05366 -0.13345 0.11797 -0.16019 -0.03746 0.08988 -0.04645 0.09046 0.01580 -0.33741 -0.13344 -0.04210 0.14207 -0.25424 0.40435 0.50190 -0.35821 1.14290 0.47111 0.83146 0.11803 -0.06965 -0.15865 -0.14352 0.12034 -0.45402 0.29000 -0.04843 1.85417 -0.46937 0.08193 -0.96215 -0.45820 0.08742 -0.21717 -0.01399 -0.13389 0.00264 -0.35094 -0.09521 -0.04190 -0.12220 -0.11988 0.12237 0.07687 -0.32051 0.28672 0.00338 -0.02884 -0.17571 0.00701 -0.00041 -0.00616 -0.02904 -0.02077 -0.01612 -0.01092 -0.00692 -0.01005 0.00267 -0.00543 0.04917 0.01755 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85937 0.94416 0.89395 0.98687 1.15377 1.30871 0.14087 0.35894 0.47459 1.13259 0.85896 0.97893 0.90784 0.92806 1.36614 1.05986 0.17399 0.43241 0.36933 1.13262 0.85885 0.98892 0.89977 1.19605 1.12678 1.02115 0.28849 0.27019 0.33543 1.15974 0.83026 0.89021 0.74224 0.94881 1.16131 0.82188 -0.11954 0.23510 0.27216 1.15950 0.83052 0.90035 0.56313 0.97477 1.01828 0.98844 0.06477 0.18164 0.29400 1.17430 0.81375 0.75195 0.46113 0.92602 0.91862 0.78352 -0.10285 -0.30256 0.22143 1.17430 0.81379 0.75743 0.40885 0.89538 0.90253 0.80517 -0.01530 0.23842 0.22020 1.17439 0.81391 0.76238 0.34020 0.91932 0.92743 0.74157 -0.16300 -0.10003 0.20132 1.17435 0.81374 0.76026 0.41166 0.94643 0.79724 0.83643 -0.19809 -0.07051 0.21355 1.17428 0.81391 0.74653 0.60381 0.91547 0.95438 0.77861 0.16209 0.18255 0.23830 1.17440 0.81388 0.77521 0.30117 0.88384 0.86563 0.81004 -0.14202 -0.05564 0.19942 1.17427 0.81394 0.74558 0.60742 0.96849 0.90861 0.77674 0.16556 0.15081 0.24475 1.17435 0.81399 0.75223 0.55216 0.94848 0.92081 0.76546 0.17728 0.00716 0.24572 1.17414 0.81428 0.72229 0.73572 0.93700 0.88720 0.93037 0.25338 0.15303 0.21571 1.17441 0.81412 0.77125 0.50157 0.90614 0.94286 0.73975 0.14523 0.17527 0.21388 1.17432 0.81427 0.75195 0.68752 0.69329 0.98180 0.97731 0.05876 0.21582 0.18357 0.51265 0.21074 0.50228 0.19203 0.51727 0.24237 0.50875 0.25104 0.51162 0.24796 0.50876 0.25107 0.51522 0.23888 0.51293 0.23824 0.51615 0.25204 0.51613 0.25190 0.7877 -6.4688 -0.0048 6.5166 -72.1005 -105.7004 -92.7238 5.1966 0.0979 0.0280 18.0744 -15.5255 -2.5489 5.1966 0.0979 0.0280 4.8477 -52.9242 0.0380 24.4584 -40.1968 -0.2124 -6.8850 8.5629 0.2262 0.2979 -2280.8814 -2153.7087 -105.4680 181.0789 1.1018 50.1349 1.2290 0.2057 0.1853 -745.2254 -477.5959 -340.0784 -0.6087 0.6155 -2.7443 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 0 208.12929999999994 AuxInfo=1/0/N:14,16,13,15,10,12,8,11,6,9,7,4,5,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:26OO1O1N2NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s5s7;s6;s1s10;s9s11;s8;s8;s4s13;s1;s10;s12;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.184031 0.000000 5.914282 2.284544 0.000000 5.648169 3.968520 2.869190 0.000000 4.932773 1.297175 1.282638 2.887808 0.000000 3.699383 4.766424 4.358423 2.498852 3.839216 0.000000 4.266095 3.577482 2.979481 1.383983 2.539269 1.453862 0.000000 4.892597 6.015678 5.334956 2.892332 5.022554 1.450011 2.484669 0.000000 3.737049 2.370730 2.380213 2.439114 1.484007 2.460069 1.435121 3.777972 0.000000 2.375912 5.005576 5.038968 3.777187 4.293478 1.423477 2.491610 2.517611 2.811680 0.000000 1.396445 4.225376 4.702303 4.253338 3.764941 2.459230 2.871598 3.798232 2.433394 1.403116 0.000000 2.488798 2.830028 3.487836 3.731042 2.444968 2.852173 2.487144 4.301662 1.395692 2.452971 1.426557 0.000000 6.111543 6.208658 5.209277 2.450167 5.150544 2.434876 2.770994 1.397888 4.205595 3.758818 4.892688 5.079538 0.000000 5.161622 7.326296 6.768317 4.405646 6.390352 2.579924 3.888414 1.513441 5.039801 2.993855 4.396855 5.265397 2.540250 0.000000 6.387132 5.296904 4.117123 1.343729 4.230663 2.794453 2.325705 2.456797 3.646215 4.215396 5.036053 4.811223 1.432085 3.855884 0.000000 1.469177 5.082873 6.178877 6.512807 5.137206 4.915562 5.169819 6.218748 4.275485 3.722097 2.457402 2.880663 7.349164 6.605952 7.433116 0.000000 2.549065 6.068644 6.110791 4.685845 5.385161 2.196667 3.490800 2.777883 3.904439 1.093355 2.146550 3.431208 4.159120 2.653643 4.904687 4.015236 0.000000 2.793367 2.547905 3.696825 4.582257 2.602036 3.944459 3.459526 5.393501 2.145994 3.455067 2.211542 1.092780 6.134297 6.339057 5.758245 2.589139 4.346429 0.000000 7.048629 7.262838 6.183086 3.414661 6.204069 3.442107 3.864096 2.168473 5.299117 4.674171 5.892417 6.160071 1.094947 2.763729 2.185272 8.339965 4.904521 7.221598 0.000000 4.923520 7.613151 6.986238 4.927404 6.640991 2.898866 4.254287 2.176847 5.257413 2.983926 4.323927 5.317184 3.279965 1.106377 4.511892 6.372012 2.453161 6.351922 3.541116 0.000000 6.263069 8.168417 7.452332 4.899707 7.189010 3.493991 4.651540 2.167003 5.919387 4.078604 5.480314 6.279360 2.641365 1.102225 4.070471 7.708032 3.745609 7.364115 2.401585 1.786021 0.000000 4.900448 7.460390 7.233238 4.918884 6.675804 2.904381 4.265193 2.176670 5.272560 2.979644 4.311313 5.312054 3.270551 1.106450 4.493445 6.342694 2.446219 6.339975 3.529050 1.779543 1.785651 0.000000 7.460106 5.854261 4.513963 2.074079 4.829261 3.890432 3.307413 3.445609 4.510477 5.310659 6.096299 5.765237 2.196358 4.734085 1.096243 8.463836 5.989752 6.651063 2.513463 5.423621 4.756348 5.392569 0.000000 2.048657 6.159075 7.267007 7.511663 6.236031 5.732239 6.147847 6.939749 5.340203 4.424206 3.326624 3.951401 8.154019 7.126854 8.360388 1.099193 4.475343 3.682748 9.096580 6.810051 8.220257 6.774333 9.413708 0.000000 2.135463 4.860209 5.784992 6.523815 4.873666 5.157082 5.228901 6.509142 4.200944 4.097309 2.788559 2.871467 7.558431 7.015758 7.525502 1.106638 4.516408 2.387574 8.577582 6.704168 8.108507 6.913481 8.522883 1.803605 0.000000 2.135377 4.604503 6.062855 6.481859 4.904283 5.135691 5.209969 6.478392 4.202887 4.084854 2.779819 2.866500 7.516668 6.989423 7.474793 1.106479 4.507727 2.382715 8.532684 6.919136 8.077887 6.654280 8.460134 1.803988 1.812134 0.000000 0.6195755 0.4961724 0.2830743 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= 176 176 176 176 176 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 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= 6188 LenP2D= 21006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.97D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.933224265948 -759.052351937845 -0.119127671896 -759.207235179421 -0.154883241576 -758.501525442062 0.705709737359 -759.199546669797 -0.698021227736 -759.270684590289 -0.071137920492 -759.274117446779 -0.003432856490 -759.274710203270 -0.000592756491 -759.274769299691 -0.000059096421 -759.274773313827 -0.000004014136 -759.274694874632 0.000078439196 -759.274694875579 -0.000000000948 -759.274694935906 -0.000000060326 -759.274695004744 -0.000000068839 -759.274695178513 -0.000000173769 -759.274695181046 -0.000000002533 -759.274695181233 -0.000000000187 -759.274695181274 -0.000000000041 -759.274695181294 -0.000000000020 -759.274695181 19 7.567706797550e+02 -3.888844658013e+03 1.315011666885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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. 3.09920560e-01 -2.54502875e+00 -1.88016126e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000692074 -0.006444058 -0.000015925 -0.094023657 0.012130649 0.001933763 0.067991620 0.075122205 -0.002301572 -0.010949524 0.006321584 0.000159121 0.013050605 -0.071182191 0.000299252 0.004642782 -0.007525952 0.000017111 0.008255651 0.019299420 -0.000002005 -0.009378268 -0.008393018 -0.000005150 0.012688209 -0.004115222 -0.000048355 0.012417079 0.001958244 -0.000005932 0.003318364 -0.002352405 0.000001239 -0.015068199 -0.007431654 -0.000026182 0.008115936 0.017108516 -0.000045823 0.004094597 -0.012499514 -0.000004736 0.011224446 -0.005104737 0.000013422 -0.000620878 -0.014278406 0.000008721 -0.001621856 -0.001497396 -0.000016386 0.004474440 0.001664683 -0.000003855 0.004087749 -0.002552603 -0.000005267 -0.002363456 -0.002376584 -0.002183244 0.002480758 0.002660841 0.000006736 -0.002360534 -0.002388421 0.002174248 -0.001391593 -0.000365803 0.000046225 -0.007889243 0.002831450 0.000005982 -0.005249955 0.004708279 -0.004720320 -0.005232999 0.004702094 0.004718931 0.094023657 0.018678845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.295418701043 -759.295437064941 -0.000018363898 -759.295434620151 0.000002444790 -759.295437800694 -0.000003180543 -759.295437738302 0.000000062392 -759.295437883202 -0.000000144900 -759.295437893399 -0.000000010197 -759.295437893868 -0.000000000469 -759.295437893905 -0.000000000037 -759.295437893912 -0.000000000007 -759.295437894 10 7.558609286575e+02 -3.863131844961e+03 1.302693236956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816929 -18.797121 -18.793266 -14.204742 -14.010291 -9.996264 -9.979890 -9.969013 -9.968313 -9.949955 -9.949666 -9.947911 -9.944979 -9.931884 -9.927376 -9.915413 -1.103668 -0.993863 -0.947921 -0.884302 -0.808880 -0.774460 -0.733650 -0.709327 -0.671294 -0.659897 -0.641729 -0.595471 -0.577797 -0.530191 -0.500357 -0.497247 -0.489643 -0.464180 -0.456052 -0.448352 -0.433569 -0.432872 -0.420693 -0.410199 -0.403843 -0.389927 -0.382020 -0.375334 -0.369088 -0.356160 -0.345188 -0.335074 -0.308820 -0.296451 -0.281235 -0.262766 -0.252546 -0.244696 -0.230666 -0.212910 -0.209754 -0.129744 -0.097063 -0.064175 -0.033314 0.022238 0.022921 0.055527 0.071550 0.079747 0.094686 0.106973 0.110383 0.123682 0.124926 0.140963 0.143522 0.150493 0.151866 0.152087 0.156650 0.166326 0.192867 0.195827 0.208038 0.212923 0.226426 0.229336 0.233169 0.243049 0.260786 0.265411 0.271677 0.280389 0.283366 0.288309 0.296510 0.303049 0.309777 0.324370 0.327859 0.347005 0.350484 0.360576 0.363176 0.366598 0.379636 0.383664 0.389829 0.398175 0.405179 0.418130 0.430655 0.441657 0.464770 0.475613 0.487706 0.510136 0.516831 0.526110 0.540373 0.568957 0.573945 0.587822 0.596103 0.610740 0.619823 0.634757 0.649178 0.660101 0.688130 0.699869 0.723049 0.753386 0.763759 0.772515 0.790485 0.811116 0.823775 0.844864 0.850512 0.868853 0.887228 0.916920 0.949966 0.966483 0.989209 0.995461 1.030010 1.037119 1.051697 1.060378 1.070219 1.078169 1.107611 1.137423 1.152475 1.192463 1.205536 1.253932 1.321018 1.329537 1.367672 1.418880 1.479199 1.578812 1.716628 1.774686 22.250234 22.466937 22.494564 22.530047 22.541717 22.611567 22.629286 22.658742 22.708334 22.726252 22.766265 31.335717 31.538547 41.461530 41.533159 41.545688 29.116346 29.116551 29.117032 22.047105 22.045447 15.955947 15.952881 15.958178 15.953032 15.955551 15.955076 15.952985 15.952636 15.952617 15.953869 15.955586 2.499911 2.538605 2.824523 1.812151 1.689120 1.644949 1.804049 1.723812 1.643379 1.638647 1.818525 1.535620 1.722711 1.961779 1.982840 1.426785 1.409871 2.036614 1.400569 1.807696 1.656172 1.692364 1.423597 1.598329 0.956593 1.437173 1.335400 1.101541 1.240731 1.463608 1.245483 1.507532 2.180171 1.420697 1.407927 2.420780 2.048667 1.770862 2.333433 1.765255 2.061153 2.413353 1.857818 1.606222 1.769245 1.832219 1.968147 2.532891 1.202266 1.467066 1.305164 2.110515 1.713683 1.417286 1.339011 1.523696 1.796301 1.404541 1.027871 1.121205 1.884454 1.713379 1.436957 1.448348 2.282787 1.212232 1.319831 1.674886 2.396993 1.566701 1.359188 2.008555 1.460873 1.657999 1.736265 1.351975 2.030531 1.691649 2.320062 1.570493 1.581727 2.441168 1.535039 1.514166 1.934845 2.071872 1.571787 2.163008 2.214063 1.693769 2.180750 1.610350 1.860620 2.168335 1.808348 2.594553 2.691110 1.668995 2.147446 2.347823 2.227336 2.566285 2.459449 2.779299 2.575403 2.801001 2.790562 2.433701 2.097768 2.132002 2.605987 2.189231 2.340527 2.299574 2.480951 2.304524 2.456561 2.397977 2.314825 2.756561 2.751023 2.607231 2.751635 2.713275 2.906077 2.884115 2.601413 2.737999 2.781085 2.559414 2.591995 2.706068 2.730452 2.818731 2.908472 3.033874 2.667233 2.938696 2.973664 2.798845 2.850491 3.218347 3.477998 3.021698 3.879511 4.986960 5.308975 5.384925 57.410824 57.407981 57.390486 57.408764 57.407265 57.390828 57.410431 57.400523 57.401028 57.393738 57.380822 80.066848 80.069119 105.850863 105.841114 105.839998 7.558609286575D+02 PT3522.400S Sun Jan 7 10:00:46 2018 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 N N C C C C C C C C C C C H H H H H H H H H H -0.253521 -0.208112 -0.118249 0.057831 0.024593 0.354689 -0.200762 0.382517 0.314927 -0.569918 0.374066 -0.556177 -0.357636 -0.823133 -0.384476 -0.538613 0.276610 0.305690 0.240353 0.240212 0.240418 0.240177 0.245902 0.248828 0.231808 0.231977 0.00000 -9.99626 -9.97989 -9.96901 -9.96831 -9.94995 -9.94967 -9.94791 -9.94498 -9.93188 -9.92738 -9.91541 -1.10367 -0.99386 -0.94792 -0.88430 -0.80888 -0.77446 -0.73365 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81693 -18.79712 -18.79327 -14.20474 -14.01029 -9.99626 -9.97989 -9.96901 -9.96831 -9.94995 -9.94967 -9.94791 -9.94498 -9.93188 -9.92738 -9.91541 -1.10367 -0.99386 -0.94792 -0.88430 -0.80888 -0.77446 -0.73365 -0.70933 -0.67129 -0.65990 -0.64173 -0.59547 -0.57780 -0.53019 -0.50036 -0.49725 -0.48964 -0.46418 -0.45605 -0.44835 -0.43357 -0.43287 -0.42069 -0.41020 -0.40384 -0.38993 -0.38202 -0.37533 -0.36909 -0.35616 -0.34519 -0.33507 -0.30882 -0.29645 -0.28123 -0.26277 -0.25255 -0.24470 -0.23067 -0.21291 -0.20975 -0.12974 -0.09706 -0.06418 -0.03331 0.02224 0.02292 0.05553 0.07155 0.07975 0.09469 0.10697 0.11038 0.12368 0.12493 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85936 0.94545 0.90223 0.97257 1.14913 1.30841 0.15040 0.36359 0.47719 1.13277 0.85882 0.99145 0.93057 0.94273 1.31695 1.02166 0.26506 0.43547 0.31470 1.13280 0.85876 0.99709 0.92693 1.11663 1.17421 0.98436 0.34045 0.33850 0.28704 1.15978 0.83025 0.89110 0.75742 0.94647 1.14225 0.82946 -0.09492 0.23901 0.27151 1.15966 0.83051 0.89237 0.65600 0.95992 0.99594 0.95278 0.18298 0.17841 0.18407 1.17433 0.81378 0.75092 0.48009 0.92232 0.90829 0.78151 -0.11566 -0.28555 0.22360 1.17431 0.81378 0.75784 0.42193 0.89325 0.89654 0.80563 0.00291 0.20349 0.22204 1.17443 0.81393 0.76110 0.37553 0.91259 0.91742 0.73398 -0.15652 -0.09238 0.20312 1.17437 0.81377 0.76303 0.39523 0.94282 0.78967 0.83824 -0.19520 -0.10120 0.20014 1.17429 0.81395 0.74475 0.61104 0.90523 0.95030 0.78385 0.14593 0.18181 0.24427 1.17444 0.81393 0.77401 0.31818 0.87656 0.85372 0.80762 -0.12135 -0.05051 0.20121 1.17429 0.81397 0.74678 0.59676 0.95510 0.90437 0.78431 0.15112 0.13854 0.25379 1.17438 0.81402 0.75252 0.55319 0.94242 0.91325 0.76367 0.17445 0.00303 0.24952 1.17417 0.81430 0.72187 0.73953 0.93348 0.87667 0.92840 0.24557 0.15371 0.21625 1.17443 0.81412 0.77174 0.50178 0.89574 0.94197 0.74252 0.13632 0.17106 0.21668 1.17435 0.81431 0.74911 0.69378 0.69218 0.97340 0.96955 0.06338 0.21954 0.18634 0.51136 0.21860 0.50758 0.20365 0.51398 0.25149 0.50636 0.25336 0.51029 0.25336 0.50625 0.25356 0.51560 0.23636 0.51209 0.23589 0.51136 0.25997 0.51115 0.25682 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 N N C C C C C C C C C C C H H H H H H H H H H -0.260642 -0.210186 -0.156760 0.027681 0.007372 0.346368 -0.191721 0.356796 0.379130 -0.555415 0.352199 -0.519030 -0.340442 -0.803955 -0.366370 -0.535933 0.270031 0.288762 0.234532 0.240277 0.236345 0.240190 0.248036 0.252025 0.228679 0.232033 0.00000 2.96210105e-01 -2.59612695e+00 -1.01913814e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7529 -6.5987 -0.0259 6.6416 -68.0719 -106.1555 -95.9108 5.4406 2.4178 0.6231 21.9741 -16.1094 -5.8647 5.4406 2.4178 0.6231 -10.1888 -49.8474 1.8540 28.4368 -36.0946 -3.9604 -3.5463 1.3399 4.8106 6.7939 -2217.1599 -2157.0461 -151.9731 169.0552 21.7473 56.5701 25.3687 -0.0626 7.7071 -734.9963 -495.2803 -372.7100 -12.4764 12.9634 4.6229 0 -759.2954379 7.396E-9 6.098E-5 16.3372395,-11.9769556,-4.3602839,4.044932,1.7975435,0.4632522 C01 [X(C11H10N2O3)] 0.2962101 -2.5961269 -0.0101914 @ 0.000008951 -0.000029911 -0.000002599 0.000170153 -0.000039017 -0.000140605 0.000028583 0.000097239 -0.000041508 -0.000072111 -0.000135048 0.000033951 -0.000260379 0.000002250 0.000172174 0.000015465 -0.000067852 0.000002575 0.000015997 0.000173921 0.000032841 -0.000083510 0.000009667 -0.000023208 0.000147636 -0.000045161 -0.000018723 -0.000004722 -0.000007593 -0.000024444 -0.000018697 0.000010817 0.000030251 -0.000022112 0.000020462 0.000009968 0.000016566 0.000003410 0.000053013 -0.000003695 -0.000002795 -0.000004167 0.000064960 -0.000000050 -0.000132101 -0.000062310 0.000024298 0.000005130 0.000014735 0.000005090 0.000002206 0.000024760 0.000008264 -0.000005655 -0.000008058 0.000004158 0.000003750 0.000001276 0.000000768 0.000005817 -0.000005970 -0.000004471 0.000000506 0.000009004 0.000001331 0.000000009 -0.000001246 -0.000001373 0.000043791 0.000021973 0.000002808 -0.000000232 0.000002594 -0.000016283 0.000001361 0.000000154 -0.000014931 -0.000004101 208.12929999999994 AuxInfo=1/0/N:14,16,13,15,10,12,8,11,6,9,7,4,5,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:26OO1O1N2NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s5s7;s6;s1s10;s9s11;s8;s8;s4s13;s1;s10;s12;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000227823 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:14,16,13,15,10,12,8,11,6,9,7,4,5,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:26OO1O1N2NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s5s7;s6;s1s10;s9s11;s8;s8;s4s13;s1;s10;s12;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15499.inp" -scrdir="/scratch/" chk=000227823-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227823 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 14 14 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000062 0.002812 0.001104 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.661631e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.2822273793 180 424 180 57 57 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 0 208.12929999999994 AuxInfo=1/0/N:14,16,13,15,10,12,8,11,6,9,7,4,5,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:26OO1O1N2NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s5s7;s6;s1s10;s9s11;s8;s8;s4s13;s1;s10;s12;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.184032 0.000000 5.914283 2.284543 0.000000 5.648169 3.968519 2.869190 0.000000 4.932773 1.297174 1.282638 2.887809 0.000000 3.699383 4.766425 4.358423 2.498852 3.839216 0.000000 4.266095 3.577482 2.979482 1.383983 2.539269 1.453862 0.000000 4.892598 6.015678 5.334956 2.892331 5.022555 1.450011 2.484669 0.000000 3.737050 2.370730 2.380213 2.439114 1.484007 2.460069 1.435122 3.777973 0.000000 2.375912 5.005576 5.038968 3.777186 4.293478 1.423478 2.491609 2.517612 2.811680 0.000000 1.396445 4.225376 4.702303 4.253338 3.764940 2.459230 2.871598 3.798233 2.433394 1.403116 0.000000 2.488799 2.830028 3.487835 3.731041 2.444968 2.852173 2.487144 4.301662 1.395692 2.452971 1.426557 0.000000 6.111543 6.208657 5.209277 2.450166 5.150544 2.434876 2.770993 1.397888 4.205595 3.758818 4.892688 5.079538 0.000000 5.161623 7.326297 6.768318 4.405646 6.390353 2.579924 3.888414 1.513442 5.039802 2.993856 4.396856 5.265398 2.540250 0.000000 6.387132 5.296904 4.117123 1.343729 4.230663 2.794453 2.325706 2.456798 3.646216 4.215397 5.036054 4.811224 1.432085 3.855885 0.000000 1.469177 5.082874 6.178877 6.512806 5.137205 4.915562 5.169819 6.218748 4.275485 3.722097 2.457401 2.880663 7.349164 6.605952 7.433116 0.000000 2.549065 6.068644 6.110791 4.685845 5.385161 2.196667 3.490800 2.777884 3.904439 1.093355 2.146550 3.431208 4.159120 2.653644 4.904687 4.015236 0.000000 2.793367 2.547905 3.696825 4.582257 2.602035 3.944459 3.459527 5.393502 2.145994 3.455068 2.211542 1.092780 6.134297 6.339058 5.758245 2.589139 4.346429 0.000000 7.048629 7.262837 6.183086 3.414660 6.204068 3.442106 3.864096 2.168472 5.299117 4.674172 5.892417 6.160071 1.094947 2.763729 2.185272 8.339964 4.904521 7.221598 0.000000 4.923520 7.613152 6.986239 4.927404 6.640992 2.898866 4.254287 2.176848 5.257414 2.983927 4.323927 5.317184 3.279966 1.106377 4.511893 6.372011 2.453161 6.351923 3.541116 0.000000 6.263069 8.168417 7.452332 4.899707 7.189010 3.493990 4.651539 2.167002 5.919387 4.078604 5.480314 6.279360 2.641365 1.102224 4.070472 7.708031 3.745609 7.364115 2.401586 1.786021 0.000000 4.900448 7.460390 7.233238 4.918883 6.675804 2.904381 4.265192 2.176670 5.272560 2.979644 4.311313 5.312054 3.270551 1.106450 4.493445 6.342693 2.446218 6.339975 3.529050 1.779543 1.785651 0.000000 7.460106 5.854260 4.513963 2.074079 4.829261 3.890432 3.307413 3.445609 4.510477 5.310659 6.096299 5.765237 2.196358 4.734085 1.096242 8.463835 5.989752 6.651063 2.513463 5.423621 4.756348 5.392569 0.000000 2.048657 6.159076 7.267008 7.511663 6.236031 5.732239 6.147847 6.939749 5.340203 4.424206 3.326624 3.951401 8.154018 7.126854 8.360388 1.099193 4.475343 3.682749 9.096579 6.810050 8.220257 6.774332 9.413707 0.000000 2.135463 4.860209 5.784992 6.523815 4.873665 5.157082 5.228901 6.509142 4.200944 4.097308 2.788559 2.871467 7.558431 7.015759 7.525503 1.106639 4.516408 2.387574 8.577582 6.704168 8.108507 6.913481 8.522882 1.803606 0.000000 2.135377 4.604503 6.062855 6.481859 4.904282 5.135691 5.209969 6.478393 4.202887 4.084854 2.779818 2.866500 7.516668 6.989423 7.474793 1.106479 4.507726 2.382716 8.532683 6.919136 8.077887 6.654279 8.460133 1.803988 1.812134 0.000000 C11H10N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:14,16,13,15,10,12,8,11,6,9,7,4,5,2,3,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:26OO1O1N2NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s5s7;s6;s1s10;s9s11;s8;s8;s4s13;s1;s10;s12;s13;s14;s14;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6195754 0.4961723 0.2830743 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= 6188 LenP2D= 21006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.97D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.944358039529 -759.059529393795 -0.115171354266 -759.178647656105 -0.119118262310 -757.443918766589 1.734728889516 -759.038366391360 -1.594447624771 -759.288648852857 -0.250282461497 -759.293184658527 -0.004535805670 -759.294897286766 -0.001712628239 -759.295438311195 -0.000541024429 -759.295480451115 -0.000042139920 -759.295482310669 -0.000001859554 -759.295409816278 0.000072494392 -759.295408387269 0.000001429009 -759.295410027604 -0.000001640335 -759.295410030213 -0.000000002609 -759.295410094951 -0.000000064738 -759.295410100889 -0.000000005938 -759.295410101392 -0.000000000503 -759.295410101472 -0.000000000080 -759.295410101476 -0.000000000004 -759.295410101 20 7.558610639435e+02 -3.863132058995e+03 1.302693357570e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 6.99D+02 1.10D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 4.29D+02 7.16D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 1.30D+00 1.48D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 7.57D-04 2.55D-03. 62 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 1.51D-07 3.12D-05. 15 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 2.07D-11 4.60D-07. 3 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 4.94D-15 9.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.420 -7.513 173.942 -4.108 0.007 73.744 471.332 -31.204 386.767 -39.952 10.190 149.726 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1359.300S Sun Jan 7 10:06:36 2018 -18.81693 -18.79712 -18.79326 -14.20474 -14.01029 -9.99626 -9.97989 -9.96901 -9.96831 -9.94995 -9.94966 -9.94791 -9.94498 -9.93188 -9.92738 -9.91541 -1.10367 -0.99386 -0.94792 -0.88430 -0.80888 -0.77446 -0.73365 -0.70933 -0.67129 -0.65990 -0.64173 -0.59547 -0.57780 -0.53019 -0.50036 -0.49724 -0.48964 -0.46418 -0.45605 -0.44835 -0.43357 -0.43287 -0.42069 -0.41020 -0.40384 -0.38993 -0.38202 -0.37533 -0.36909 -0.35616 -0.34519 -0.33507 -0.30882 -0.29645 -0.28123 -0.26277 -0.25255 -0.24470 -0.23066 -0.21291 -0.20975 -0.12974 -0.09706 -0.06417 -0.03331 0.02224 0.02292 0.05553 0.07155 0.07975 0.09469 0.10698 0.11039 0.12369 0.12493 0.14097 0.14352 0.15049 0.15187 0.15209 0.15665 0.16633 0.19288 0.19583 0.20804 0.21293 0.22643 0.22934 0.23317 0.24306 0.26081 0.26542 0.27169 0.28039 0.28338 0.28833 0.29651 0.30306 0.30978 0.32438 0.32785 0.34701 0.35051 0.36059 0.36318 0.36660 0.37963 0.38367 0.38984 0.39818 0.40519 0.41815 0.43066 0.44166 0.46478 0.47561 0.48771 0.51014 0.51684 0.52611 0.54037 0.56896 0.57395 0.58782 0.59611 0.61074 0.61982 0.63476 0.64917 0.66011 0.68812 0.69987 0.72305 0.75339 0.76376 0.77252 0.79048 0.81111 0.82378 0.84486 0.85051 0.86886 0.88723 0.91692 0.94997 0.96649 0.98922 0.99547 1.03001 1.03712 1.05170 1.06039 1.07023 1.07818 1.10763 1.13742 1.15247 1.19247 1.20554 1.25394 1.32102 1.32955 1.36768 1.41889 1.47920 1.57881 1.71663 1.77469 22.25024 22.46694 22.49456 22.53005 22.54172 22.61157 22.62929 22.65875 22.70834 22.72625 22.76627 31.33572 31.53855 41.46153 41.53316 41.54569 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 N N C C C C C C C C C C C H H H H H H H H H H -0.260652 -0.210189 -0.156760 0.027630 0.007374 0.346357 -0.191527 0.356710 0.379104 -0.555454 0.352215 -0.519020 -0.340439 -0.803941 -0.366345 -0.535936 0.270031 0.288736 0.234535 0.240270 0.236345 0.240182 0.248037 0.252030 0.228675 0.232031 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 N N C C C C C C C C C C C -0.260652 -0.210189 -0.156760 0.027630 0.007374 0.346357 -0.191527 0.356710 0.379104 -0.285424 0.352215 -0.230284 -0.105904 -0.087143 -0.118309 0.176800 0.00000 -3.80016446e-01 -2.58500029e+00 3.58138922e-02 2.17420248e+02 -7.51342434e+00 1.73942372e+02 -4.10825758e+00 6.64199279e-03 7.37442649e+01 0.0008 0.0009 0.0010 1.1129 5.4739 8.9790 50.3815 66.7614 82.4254 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 50.3762 66.7603 82.4243 136.8829 148.6727 166.3228 176.7473 183.3443 205.8186 237.8945 274.8868 316.3373 320.7247 370.1535 396.9235 444.2041 477.8270 513.3904 523.7579 545.6672 561.4752 628.2321 649.8943 695.9316 700.2853 753.0001 805.8546 833.2368 850.8031 867.2451 888.5319 897.1230 898.4162 962.0015 986.5680 1013.6510 1046.1425 1081.4814 1085.9476 1112.5057 1154.3982 1197.8955 1210.0153 1222.1453 1235.9538 1275.4684 1328.3390 1365.0671 1373.2393 1384.0352 1401.2202 1426.0784 1437.6224 1455.5201 1469.8201 1469.8989 1472.7017 1476.1398 1500.8346 1548.9112 1592.1852 1628.5041 2969.7356 2978.6796 3054.9558 3062.6098 3096.7025 3128.2137 3134.4290 3154.9634 3170.4534 3180.8514 8.9540 5.0430 3.7520 4.3584 5.6948 1.2973 3.1875 3.6507 1.8071 1.6925 3.4684 6.0052 4.1299 6.0611 7.0044 4.0857 4.8393 6.0442 4.8703 4.7973 4.5500 4.3812 3.4214 5.6348 11.4098 6.4239 3.9599 4.7668 1.2734 7.6952 1.5686 2.2659 3.7114 1.4340 1.8666 4.3480 1.5763 1.9183 2.5118 1.2558 1.4024 2.1349 2.6455 5.2052 2.1041 2.9879 3.3457 4.5854 2.2541 7.4801 1.2614 2.4926 1.8118 2.0413 1.0483 1.0479 1.0792 1.1769 5.3391 7.2948 5.8816 7.2140 1.0327 1.0381 1.0972 1.1047 1.0983 1.0890 1.1001 1.0961 1.0914 1.0913 0.0134 0.0132 0.0150 0.0481 0.0742 0.0211 0.0587 0.0723 0.0451 0.0564 0.1544 0.3541 0.2503 0.4893 0.6502 0.4750 0.6510 0.9386 0.7872 0.8416 0.8451 1.0188 0.8514 1.6079 3.2967 2.1461 1.5151 1.9499 0.5431 3.4100 0.7297 1.0745 1.7650 0.7819 1.0704 2.6322 1.0164 1.3219 1.7452 0.9158 1.1011 1.8050 2.2821 4.5807 1.8937 2.8639 3.4782 5.0343 2.5045 8.4421 1.4593 2.9867 2.2062 2.5480 1.3343 1.3340 1.3791 1.5110 7.0858 10.3113 8.7849 11.2720 5.3662 5.4268 6.0330 6.1048 6.2055 6.2785 6.3678 6.4279 6.4635 6.5056 1.0047 1.1187 4.8678 2.6647 3.2102 0.7140 3.5399 0.4368 1.6412 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