Gaussian 09 GINC-KIMIK2021 CBGUSER 000138326 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,7,4,5,2,3,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;s2;s3;s4;s5;s8;s9s12;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13342.inp" -scrdir="/scratch/" chk=000138326.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138326 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 5 5 5 7 8 8 9 9 10 10 10 11 11 11 12 12 13 6 25 3 4 8 6 9 7 10 6 7 11 14 12 15 13 16 17 18 19 20 21 22 13 23 24 1.3674 0.9701 1.4153 1.4045 1.4043 1.4043 1.4046 1.3951 1.4975 1.3951 1.3917 1.4937 1.0876 1.3952 1.087 1.3952 1.0864 1.0951 1.0951 1.0958 1.0951 1.0953 1.0951 1.3916 1.0862 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 6 2 2 7 6 6 7 1 1 3 4 4 5 2 2 12 3 3 13 4 4 4 17 17 18 5 5 5 20 20 21 8 8 13 9 9 12 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 25 4 8 8 6 9 9 7 10 10 7 11 11 3 5 5 5 14 14 12 15 15 13 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 12 24 24 110.1079 119.2721 119.2761 121.4518 119.281 119.275 121.4439 120.6714 121.9823 117.3463 120.0442 120.8665 119.0893 120.622 118.6989 120.6791 120.0522 120.1322 119.8156 120.6783 121.8948 117.4269 120.6745 122.4718 116.8456 110.5769 110.5763 112.02 109.6687 106.928 106.9336 110.3246 112.0252 110.3198 107.4354 109.1741 107.4512 120.0529 119.9682 119.9789 120.0432 119.9779 119.9784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 25 25 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 6 6 2 2 10 10 2 2 2 7 7 7 7 7 11 11 6 6 11 11 6 6 6 7 7 7 2 2 15 15 3 3 16 16 8 8 23 23 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 12 12 12 12 6 6 3 3 3 3 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 5 6 9 6 9 7 10 7 10 12 15 12 15 1 5 1 5 13 16 13 16 5 14 5 14 17 18 19 17 18 19 1 3 1 3 4 14 4 14 20 21 22 20 21 22 13 23 13 23 12 24 12 24 9 24 9 24 31.6859 -148.3047 0.0098 -179.9953 179.9953 -0.0098 -0.0145 -179.8993 -179.9997 0.1154 0.0146 179.9856 179.9998 -0.0292 -179.9908 -0.0003 0.0144 -179.9951 0.005 -178.927 179.9998 1.0678 0.0096 -179.9687 179.8996 -0.0787 -60.8315 60.8333 -179.9958 119.28 -119.0553 0.1157 179.986 -0.0047 -0.0136 179.9958 0.0001 179.9785 179.9997 -0.022 60.2713 179.9095 -60.4357 -119.7282 -0.0901 119.5647 -0.0145 179.9354 -179.9867 -0.0368 -0.0048 -179.7585 178.9854 -0.7684 0.0094 179.7632 -179.9405 -0.1867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5010 LenP2D= 17551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.14D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00193 0.00449 0.01435 0.01575 0.01641 0.01999 0.02005 0.02043 0.02088 0.02096 0.02101 0.02161 0.02168 0.02169 0.02178 0.02216 0.02429 0.07086 0.07166 0.07196 0.07246 0.15152 0.15928 0.15968 0.15978 0.15998 0.16000 0.16003 0.16008 0.16024 0.16156 0.16256 0.16599 0.22021 0.22500 0.23209 0.24298 0.24711 0.24911 0.25216 0.25329 0.26785 0.32847 0.33742 0.34147 0.34161 0.34193 0.34232 0.34305 0.34475 0.35106 0.35167 0.35251 0.35253 0.35330 0.38979 0.41538 0.42020 0.43581 0.44034 0.45576 0.45766 0.46019 0.46463 0.47228 0.50337 0.51968 0.53445 RFO step: Lambda=-5.51665820D-09. 1 2 3 0.00110640 0.00000135 0.00000000 0.00000130 0.00000003 0.00000003 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 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.66631 1.86737 2.74407 2.72556 2.71239 2.72245 2.71145 2.64643 2.86937 2.65007 2.70071 2.86104 2.07327 2.63935 2.06892 2.63919 2.07716 2.09221 2.09230 2.08431 2.08956 2.08470 2.08915 2.69953 2.07008 2.06973 1.94501 2.09092 2.06277 2.12950 2.07068 2.07512 2.13739 2.06692 2.11458 2.10168 2.05927 2.10271 2.12120 2.13554 2.02320 2.12444 2.15413 2.07691 2.05214 2.12308 2.07546 2.08465 2.11803 2.10947 2.05568 1.95352 1.95313 1.93183 1.86823 1.87657 1.87665 1.93963 1.93924 1.93941 1.89431 1.85304 1.89538 2.09462 2.09904 2.08952 2.09275 2.09692 2.09352 -0.00428 3.13786 -0.00002 -3.14158 -3.14133 0.00029 -0.00011 -3.14092 3.14119 0.00038 -0.00021 3.14124 -3.14152 -0.00007 -3.14103 -0.00001 0.00053 3.14155 -0.00023 3.14095 3.14140 -0.00061 0.00028 -3.14132 3.14110 -0.00049 -1.04595 1.05121 -3.13905 2.09644 -2.08960 0.00334 3.14122 0.00017 0.00003 -3.14102 -0.00031 3.14128 3.14087 -0.00072 1.04628 -3.12562 -1.01312 -2.09490 0.01639 2.12889 0.00005 -3.14157 -3.14139 0.00016 0.00006 3.14154 -3.14113 0.00035 0.00002 -3.14145 -3.14153 0.00018 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 -0.00019 -0.00001 0.00005 -0.00003 0.00000 0.00007 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00009 -0.00001 -0.00002 0.00004 0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00005 -0.00009 -0.00004 0.00013 -0.00009 0.00004 -0.00005 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00005 0.00004 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00005 0.00004 0.00000 0.00016 -0.00016 0.00000 -0.00004 0.00004 -0.00002 -0.00003 0.00005 0.00178 0.00161 -0.00026 -0.00026 -0.00030 -0.00030 0.00011 -0.00005 0.00014 -0.00001 0.00013 0.00021 0.00010 0.00017 0.00007 0.00025 0.00007 0.00025 0.00025 0.00038 0.00025 0.00038 0.00008 0.00000 0.00023 0.00016 -0.00176 -0.00179 -0.00174 -0.00192 -0.00195 -0.00190 0.00010 -0.00007 0.00004 -0.00012 -0.00010 -0.00003 -0.00004 0.00003 -0.00271 -0.00272 -0.00294 -0.00276 -0.00278 -0.00300 0.00010 0.00002 0.00002 -0.00006 -0.00002 0.00001 -0.00015 -0.00012 -0.00015 -0.00018 -0.00008 -0.00011 0.00005 0.00000 -0.00004 0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00007 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00006 -0.00009 0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00003 -0.00007 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00052 -0.00042 0.00002 0.00004 -0.00001 0.00001 0.00007 0.00001 0.00010 0.00004 0.00007 0.00000 0.00004 -0.00003 0.00003 -0.00008 0.00001 -0.00010 -0.00004 -0.00002 -0.00002 0.00000 -0.00011 -0.00001 -0.00005 0.00004 -0.00065 -0.00063 -0.00063 -0.00071 -0.00069 -0.00069 -0.00005 0.00004 -0.00005 0.00005 0.00005 -0.00004 0.00004 -0.00005 0.00015 0.00018 0.00024 0.00016 0.00018 0.00024 -0.00012 -0.00005 -0.00005 0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00009 0.00003 0.00002 -0.00004 -0.00014 -0.00001 0.00001 0.00000 0.00001 0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00006 0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00006 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00006 0.00003 0.00009 -0.00014 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00126 0.00119 -0.00025 -0.00023 -0.00030 -0.00028 0.00018 -0.00003 0.00024 0.00003 0.00020 0.00021 0.00014 0.00015 0.00010 0.00017 0.00008 0.00015 0.00021 0.00036 0.00023 0.00038 -0.00003 -0.00001 0.00018 0.00020 -0.00241 -0.00242 -0.00237 -0.00262 -0.00264 -0.00258 0.00004 -0.00002 -0.00001 -0.00007 -0.00005 -0.00007 0.00000 -0.00002 -0.00255 -0.00254 -0.00270 -0.00260 -0.00260 -0.00275 -0.00002 -0.00003 -0.00003 -0.00004 -0.00003 0.00005 -0.00018 -0.00009 -0.00006 -0.00015 -0.00006 -0.00014 2.66617 1.86736 2.74408 2.72557 2.71240 2.72251 2.71144 2.64643 2.86937 2.65006 2.70071 2.86106 2.07327 2.63934 2.06893 2.63920 2.07717 2.09225 2.09227 2.08431 2.08952 2.08472 2.08917 2.69953 2.07009 2.06973 1.94505 2.09092 2.06275 2.12951 2.07071 2.07512 2.13735 2.06689 2.11459 2.10170 2.05929 2.10274 2.12115 2.13556 2.02324 2.12439 2.15417 2.07690 2.05212 2.12309 2.07544 2.08465 2.11805 2.10948 2.05565 1.95346 1.95319 1.93182 1.86821 1.87657 1.87666 1.93963 1.93919 1.93947 1.89433 1.85312 1.89524 2.09462 2.09903 2.08954 2.09274 2.09691 2.09354 -0.00302 3.13905 -0.00027 3.14138 3.14155 0.00001 0.00007 -3.14096 3.14143 0.00040 -0.00002 3.14144 -3.14138 0.00008 -3.14093 0.00016 0.00061 -3.14149 -0.00002 3.14131 -3.14156 -0.00022 0.00025 -3.14132 3.14128 -0.00029 -1.04835 1.04878 -3.14141 2.09381 -2.09224 0.00075 3.14126 0.00015 0.00003 -3.14109 -0.00036 3.14121 3.14088 -0.00074 1.04372 -3.12816 -1.01582 -2.09750 0.01379 2.12614 0.00003 3.14158 -3.14143 0.00013 0.00003 3.14159 -3.14131 0.00025 -0.00004 3.14159 -3.14159 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.005294 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.877840e-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 1 2 2 2 3 3 4 4 5 5 5 7 8 8 9 9 10 10 10 11 11 11 12 12 13 6 25 3 4 8 6 9 7 10 6 7 11 14 12 15 13 16 17 18 19 20 21 22 13 23 24 1.411 0.9882 1.4521 1.4423 1.4353 1.4407 1.4348 1.4004 1.5184 1.4024 1.4292 1.514 1.0971 1.3967 1.0948 1.3966 1.0992 1.1072 1.1072 1.103 1.1057 1.1032 1.1055 1.4285 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 3 4 2 2 6 2 2 7 6 6 7 1 1 3 4 4 5 2 2 12 3 3 13 4 4 4 17 17 18 5 5 5 20 20 21 8 8 13 9 9 12 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 25 4 8 8 6 9 9 7 10 10 7 11 11 3 5 5 5 14 14 12 15 15 13 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 12 24 24 111.4406 119.801 118.1878 122.0112 118.641 118.8958 122.4632 118.4258 121.1566 120.4176 117.9877 120.4763 121.536 122.3572 115.921 121.7217 123.4228 118.9983 117.5789 121.6434 118.9152 119.4414 121.3542 120.864 117.7818 111.9283 111.9058 110.6855 107.0414 107.5198 107.5242 111.1328 111.11 111.1199 108.5357 106.1712 108.5972 120.0131 120.2662 119.7207 119.9057 120.1446 119.9497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 25 25 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 6 6 2 2 10 10 2 2 2 7 7 7 7 7 11 11 6 6 11 11 6 6 6 7 7 7 2 2 15 15 3 3 16 16 8 8 23 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 12 12 12 6 6 3 3 3 3 4 4 4 4 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 5 6 9 6 9 7 10 7 10 12 15 12 15 1 5 1 5 13 16 13 16 5 14 5 14 17 18 19 17 18 19 1 3 1 3 4 14 4 14 20 21 22 20 21 22 13 23 13 23 12 24 12 24 9 24 9 -0.2451 179.7861 -0.0012 180.0007 180.0149 0.0168 -0.0061 -179.9616 179.9772 0.0217 -0.0122 179.9795 -179.9957 -0.004 -179.9678 -0.0008 0.0303 -180.0027 -0.0129 179.9634 -180.011 -0.0347 0.0159 -179.9842 179.9718 -0.0283 -59.9282 60.2296 -179.854 120.1171 -119.725 0.1913 179.9787 0.0097 0.0019 -179.9672 -0.0177 179.9824 179.9589 -0.0411 59.9472 -179.0849 -58.0476 -120.0288 0.9392 121.9764 0.0031 180.001 -179.9886 0.0094 0.0037 179.9969 -179.9733 0.0199 0.0014 180.0082 -179.9966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,8,9,7,4,5,2,3,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;s2;s3;s4;s5;s8;s9s12;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689740 0.000000 2.407872 1.415259 0.000000 4.155939 1.404492 2.432977 0.000000 2.376540 2.808472 2.432538 2.414063 0.000000 1.367378 2.432895 1.404268 2.788815 1.395052 0.000000 3.651569 2.432645 2.808345 1.395059 1.391728 2.413959 0.000000 4.840487 1.404340 2.432895 2.450117 4.212740 3.712026 3.723728 0.000000 2.833563 2.433074 1.404561 3.712365 3.723761 2.450021 4.212836 2.788841 0.000000 5.651815 2.538355 3.824145 1.497537 3.762097 4.285266 2.471474 2.931321 4.971387 0.000000 2.819232 4.302082 3.805497 3.774571 1.493729 2.513079 2.487872 5.706396 4.963023 4.955918 0.000000 5.056219 2.432714 2.808491 3.723939 5.060387 4.212689 4.865301 1.395193 2.413992 4.326456 6.523904 0.000000 4.228582 2.808628 2.432890 4.213049 4.865372 3.723835 5.060529 2.414082 1.395226 5.173355 6.213263 1.391605 0.000000 4.524868 3.417443 3.895948 2.156945 2.150580 3.398499 1.087606 4.603978 5.300441 2.657658 2.683193 5.834076 6.122045 0.000000 5.820984 2.183320 3.433262 2.725446 4.881805 4.610933 4.114428 1.087011 3.875032 2.603080 6.352544 2.127274 3.380640 4.814402 0.000000 2.558378 3.436321 2.188934 4.616096 4.123735 2.734972 4.889332 3.873899 1.086372 5.957729 5.133548 3.375657 2.120338 5.961505 4.959300 0.000000 6.142400 2.859624 4.185367 2.143536 4.402427 4.795788 3.193172 2.929803 5.195176 1.095136 5.625121 4.256509 5.225201 3.408604 2.414623 6.215312 0.000000 6.140503 2.859614 4.184425 2.143508 4.400501 4.794088 3.191782 2.931289 5.194457 1.095108 5.622790 4.257525 5.225290 3.407035 2.417538 6.209299 1.790503 0.000000 6.109051 3.450535 4.594855 2.161922 3.949993 4.776662 2.558991 4.011422 5.851075 1.095796 4.882304 5.405669 6.186720 2.271505 3.686551 6.776900 1.760376 1.760418 0.000000 2.807198 4.798419 4.149152 4.406979 2.137026 2.824196 3.206021 6.176792 5.167959 5.622452 1.095121 6.890292 6.462663 3.436635 6.879076 5.206138 6.139694 6.392113 5.582821 0.000000 3.901221 4.811705 4.590472 3.982277 2.158229 3.429566 2.588897 6.192909 5.852850 4.898436 1.095281 7.167320 7.023361 2.315109 6.688465 6.129628 5.597435 5.595665 4.583526 1.765708 0.000000 2.809477 4.798224 4.149750 4.406169 2.136930 2.825186 3.204967 6.176618 5.168982 5.620456 1.095075 6.890519 6.463424 3.434789 6.878487 5.201782 6.392537 6.134796 5.580637 1.785003 1.765849 0.000000 6.118961 3.415077 3.894733 4.601311 6.119929 5.298923 5.831487 2.154192 3.398388 4.952940 7.592894 1.086242 2.151080 6.749826 2.438604 4.263819 4.752022 4.753251 6.048732 7.963178 8.204820 7.963120 0.000000 4.874729 3.894888 3.415363 5.299302 5.831647 4.601352 6.120121 3.398457 2.154345 6.233230 7.114008 2.151094 1.086266 7.189520 4.270304 2.428787 6.239958 6.238913 7.259794 7.297502 7.980156 7.297507 2.477161 0.000000 0.970091 3.881473 2.500919 4.591918 3.137651 1.929471 4.302242 4.846158 2.474550 6.076118 3.692840 4.824571 3.822761 5.241948 5.884399 1.949506 6.434126 6.564259 6.643606 3.521790 4.764284 3.758696 5.838828 4.321373 0.000000 1.1972946 0.7880921 0.4783624 -9.90315 -9.90050 -9.90014 -9.90007 -9.89905 -9.89087 -9.88249 -9.87677 -0.98522 -0.80563 -0.75867 -0.71717 -0.69488 -0.66916 -0.62471 -0.61684 -0.56986 -0.54973 -0.52111 -0.50613 -0.46258 -0.44064 -0.42191 -0.40363 -0.39376 -0.38964 -0.37188 -0.36976 -0.35169 -0.34978 -0.33913 -0.33612 -0.32643 -0.31701 -0.30380 -0.29286 -0.27959 -0.26944 -0.23716 -0.22034 -0.17158 -0.06695 -0.03148 0.01026 0.03929 0.06058 0.09408 0.10808 0.11253 0.11675 0.13123 0.14667 0.15343 0.15544 0.16489 0.16613 0.17069 0.17325 0.19219 0.20368 0.21058 0.21786 0.23511 0.24225 0.24721 0.25526 0.26456 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78583 -9.94982 -9.90790 -9.90623 -9.90485 -9.90315 -9.90050 -9.90014 -9.90007 -9.89905 -9.89087 -9.88249 -9.87677 -0.98522 -0.80563 -0.75867 -0.71717 -0.69488 -0.66916 -0.62471 -0.61684 -0.56986 -0.54973 -0.52111 -0.50613 -0.46258 -0.44064 -0.42191 -0.40363 -0.39376 -0.38964 -0.37188 -0.36976 -0.35169 -0.34978 -0.33913 -0.33612 -0.32643 -0.31701 -0.30380 -0.29286 -0.27959 -0.26944 -0.23716 -0.22034 -0.17158 -0.06695 -0.03148 0.01026 0.03929 0.06058 0.09408 0.10808 0.11253 0.11675 0.13123 0.14667 0.15343 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13221 0.85954 0.94374 0.88126 1.22161 1.01606 1.25385 0.39990 0.23304 0.46491 1.17424 0.81372 0.75467 0.42248 0.93782 0.92571 0.79775 -0.08209 -0.19315 0.19972 1.17421 0.81374 0.75259 0.38365 0.92797 0.93595 0.80844 -0.06792 -0.22914 0.22586 1.17430 0.81384 0.75409 0.35907 0.93137 0.90606 0.77786 -0.13559 -0.16736 0.20806 1.17430 0.81391 0.75541 0.35143 0.91111 0.92997 0.78372 -0.13697 -0.22104 0.21779 1.17428 0.81378 0.76478 0.32572 0.95666 0.78658 0.84623 0.16279 0.05539 0.20926 1.17435 0.81391 0.75129 0.54798 0.93615 0.92894 0.77422 0.26546 0.27710 0.25692 1.17434 0.81395 0.75201 0.55180 0.92814 0.94991 0.75495 0.03374 0.17803 0.25484 1.17431 0.81402 0.74755 0.53125 0.92965 0.93417 0.77779 0.09980 0.14750 0.26829 1.17414 0.81426 0.72313 0.72675 0.94104 0.88566 0.92821 0.28211 0.16422 0.22060 1.17414 0.81429 0.72487 0.71397 0.87708 0.94326 0.93491 0.15883 0.22729 0.23965 1.17436 0.81409 0.75356 0.51739 0.94617 0.92402 0.76148 0.15216 -0.02206 0.24522 1.17437 0.81410 0.75451 0.51817 0.93434 0.93545 0.75864 0.07416 0.06688 0.23840 0.52131 0.22816 0.52121 0.22584 0.52310 0.27187 0.51338 0.25851 0.51327 0.25749 0.51661 0.23920 0.51147 0.25417 0.51620 0.26631 0.51132 0.24708 0.52077 0.24676 0.52090 0.24600 0.49254 0.15118 0.9999 0.2406 0.8024 1.3045 -71.2324 -67.5519 -80.5122 -3.8700 -0.7245 -2.7705 1.8665 5.5469 -7.4134 -3.8700 -0.7245 -2.7705 23.5334 -19.1713 -0.6602 15.4987 7.3141 -0.4661 -2.6510 -4.1605 8.1785 2.4810 -1713.3201 -1122.1190 -100.6593 -37.4219 1.2995 -39.5206 -23.7510 0.4348 1.2506 -498.6469 -344.7845 -222.2931 -0.2409 -7.6099 11.7583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,8,9,7,4,5,2,3,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;s2;s3;s4;s5;s8;s9s12;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.800683 0.000000 2.498415 1.452099 0.000000 4.268703 1.442305 2.504115 0.000000 2.384797 2.875187 2.483274 2.491687 0.000000 1.410952 2.487880 1.440660 2.859473 1.402356 0.000000 3.693385 2.442218 2.830759 1.400430 1.429152 2.426959 0.000000 4.974996 1.435337 2.477464 2.516981 4.309894 3.788709 3.772491 0.000000 2.966017 2.486152 1.434838 3.805441 3.803743 2.520584 4.265279 2.823454 0.000000 5.785811 2.579130 3.905223 1.518403 3.873157 4.377484 2.533763 2.989879 5.065251 0.000000 2.787231 4.389161 3.869596 3.873279 1.513996 2.532281 2.568671 5.823873 5.052465 5.098151 0.000000 5.205259 2.472725 2.855441 3.797127 5.156755 4.295827 4.914742 1.396681 2.445521 4.386348 6.636676 0.000000 4.362302 2.864288 2.468726 4.306528 4.951999 3.796378 5.115334 2.446916 1.396599 5.263527 6.309525 1.428528 0.000000 4.550506 3.438375 3.927725 2.157447 2.167485 3.409207 1.097125 4.667523 5.362348 2.723623 2.747417 5.896866 6.189356 0.000000 5.939743 2.185971 3.469213 2.742048 4.953321 4.668939 4.130733 1.094826 3.918244 2.607764 6.447165 2.156987 3.437601 4.844658 0.000000 2.667469 3.492520 2.210235 4.708239 4.181960 2.785323 4.934418 3.922083 1.099186 6.056461 5.195129 3.429011 2.142371 6.013315 5.016737 0.000000 6.300575 2.912038 4.279734 2.187907 4.535662 4.908473 3.276034 2.985392 5.295667 1.107152 5.790446 4.311829 5.317642 3.498799 2.414001 6.321778 0.000000 6.299566 2.913697 4.280344 2.187663 4.533438 4.907470 3.273578 2.989332 5.297189 1.107199 5.787572 4.315718 5.320449 3.495185 2.419337 6.322988 1.780497 0.000000 6.226902 3.490026 4.673268 2.169163 4.052004 4.860385 2.622951 4.075060 5.946981 1.102971 5.022646 5.471088 6.279528 2.343903 3.700911 6.875409 1.782570 1.782657 0.000000 2.771374 4.899397 4.223378 4.521897 2.173013 2.856714 3.298675 6.305248 5.264575 5.778665 1.105747 7.013550 6.565648 3.515061 6.987283 5.269147 6.323262 6.567167 5.736935 0.000000 3.878050 4.891858 4.653531 4.065328 2.170773 3.447468 2.665578 6.309571 5.943507 5.034542 1.103174 7.278966 7.122123 2.381234 6.779604 6.194931 5.760936 5.752356 4.721364 1.793105 0.000000 2.745823 4.899692 4.214749 4.530296 2.172685 2.843984 3.309445 6.305312 5.250803 5.791897 1.105529 7.008514 6.554653 3.532871 6.991307 5.250036 6.579165 6.335191 5.755353 1.767989 1.793620 0.000000 6.277154 3.464157 3.950858 4.681275 6.227107 5.391269 5.892092 2.166331 3.433943 5.016346 7.716680 1.095441 2.189137 6.824991 2.486958 4.322626 4.805528 4.810118 6.119247 8.096793 8.328754 8.092433 0.000000 5.017121 3.959528 3.460179 5.401781 5.925336 4.682736 6.184304 3.436372 2.164807 6.330380 7.214988 2.191461 1.095256 7.265678 4.337609 2.459086 6.336979 6.339992 7.360363 7.403409 8.084415 7.389907 2.518413 0.000000 0.988170 3.997410 2.560509 4.753634 3.232042 1.996640 4.418883 4.958950 2.506334 6.260223 3.773839 4.917883 3.863589 5.362400 6.001335 1.899840 6.698716 6.697429 6.830642 3.711418 4.860970 3.684264 5.936596 4.348865 0.000000 1.1537743 0.7572504 0.4598267 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4997 LenP2D= 17420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.25D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -538.729997780518 -538.814172972307 -0.084175191789 -538.952821542475 -0.138648570168 -538.960177786636 -0.007356244161 -538.979600529363 -0.019422742726 -538.980687260621 -0.001086731259 -538.980720375737 -0.000033115115 -538.980735032118 -0.000014656381 -538.980528685197 0.000206346921 -538.980528747951 -0.000000062754 -538.980528936208 -0.000000188257 -538.980529008998 -0.000000072790 -538.980529020374 -0.000000011376 -538.980529020774 -0.000000000400 -538.980529020940 -0.000000000166 -538.980529020945 -0.000000000005 -538.980529020939 0.000000000005 -538.980529021 17 5.371488205096e+02 -2.758465089342e+03 9.302393933732e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.93410526e-01 9.46663332e-02 3.15697595e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.023812757 -0.020144626 -0.004195286 0.001203204 0.009006397 0.000464335 0.003784214 -0.007789398 -0.000417600 -0.024136715 0.025566019 -0.000357412 -0.016629762 -0.017421731 -0.002421697 -0.010224519 0.022700140 0.002815920 0.019180566 0.009497681 -0.001226254 0.024284414 0.000082727 0.000052859 0.019688889 -0.010792987 -0.000049704 0.002117234 0.004420274 0.000212040 -0.005845987 -0.002546728 -0.000028472 0.006151499 0.023048537 0.000017189 -0.006156343 -0.023126170 0.000783911 -0.003323802 0.003005278 0.000155480 -0.002691433 0.005906655 0.000035965 -0.003792494 -0.006895821 -0.001401152 0.006982680 0.004983040 0.003557696 0.006884047 0.004917074 -0.003588882 -0.004636906 0.000866809 -0.000006789 -0.003654093 -0.007279477 0.002561661 -0.001598957 0.005424326 0.000025593 -0.003863852 -0.006855066 -0.002409131 0.006077620 0.001957626 -0.000060074 0.004034409 -0.004929763 -0.000125548 0.009978843 -0.013600814 0.005605353 0.025566019 0.009830631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -538.994571693552 -538.994588138842 -0.000016445290 -538.994588107477 0.000000031365 -538.994588153606 -0.000000046129 -538.994588154324 -0.000000000718 -538.994588154944 -0.000000000621 -538.994588154959 -0.000000000015 -538.994588154965 -0.000000000006 -538.994588155 8 5.362047701283e+02 -2.730898728336e+03 9.170163941018e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O 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 -18.790441 -9.958995 -9.920074 -9.914878 -9.914571 -9.909927 -9.908280 -9.907819 -9.907065 -9.905707 -9.898425 -9.890254 -9.882861 -0.967383 -0.793503 -0.750675 -0.711534 -0.687107 -0.666443 -0.622325 -0.613519 -0.564966 -0.546831 -0.518325 -0.498523 -0.460040 -0.436810 -0.416379 -0.399375 -0.392974 -0.380825 -0.369997 -0.364199 -0.352500 -0.340787 -0.339696 -0.336648 -0.320200 -0.317357 -0.310645 -0.294422 -0.286592 -0.268807 -0.236392 -0.216640 -0.173598 -0.066467 -0.039015 0.003637 0.026908 0.051337 0.089750 0.099913 0.111059 0.114327 0.127484 0.137655 0.139925 0.153685 0.158409 0.165105 0.167648 0.169103 0.178093 0.196217 0.203195 0.209318 0.227734 0.245783 0.248646 0.252151 0.260612 0.267605 0.270177 0.277599 0.295170 0.297746 0.316063 0.319247 0.323243 0.329272 0.346743 0.359783 0.368544 0.371836 0.374446 0.387061 0.394661 0.394911 0.408451 0.410023 0.429289 0.430769 0.436414 0.451351 0.455372 0.463692 0.492053 0.492773 0.513302 0.535304 0.555373 0.578438 0.587447 0.602229 0.609621 0.635115 0.653309 0.677541 0.696012 0.739943 0.756187 0.778753 0.817074 0.832458 0.876212 0.889865 0.909454 0.924865 0.959754 0.978117 1.001044 1.006578 1.021936 1.044368 1.064784 1.088993 1.096938 1.116037 1.142979 1.173527 1.179184 1.188771 1.212443 1.236755 1.294791 1.327464 1.370210 1.385069 1.460581 1.726210 22.270768 22.481193 22.570291 22.586589 22.615827 22.635845 22.651883 22.680152 22.705849 22.735418 22.772215 22.816608 41.522438 29.116884 15.954918 15.953175 15.954580 15.953627 15.955695 15.954824 15.954880 15.955418 15.954291 15.954025 15.955871 15.956005 2.571490 1.514967 1.512181 1.595216 1.577435 1.593798 1.428677 1.633663 1.506667 1.537261 1.623506 1.299981 1.429551 1.390031 1.374683 1.277221 1.297755 0.963696 1.373612 0.987137 1.317309 1.191279 1.056880 1.373180 1.706190 1.471021 1.440594 1.506162 1.752720 1.186541 1.349438 1.182701 1.505648 1.428206 1.437090 1.595163 1.576198 1.628296 1.140480 1.312537 1.133037 1.167808 1.190216 1.818905 1.299578 1.034295 1.540571 1.131682 1.191946 0.852749 1.587534 1.062555 1.413413 1.154007 1.229126 1.437892 1.339500 0.949677 1.222391 1.237283 1.564414 1.358811 1.850509 1.628829 1.348848 1.390674 1.678179 1.424832 2.136178 1.901264 1.782005 1.482037 1.612492 1.660294 1.769603 2.101348 1.908656 1.797703 2.184898 2.667572 1.529507 1.475702 2.002094 2.262459 1.517510 2.249015 1.564650 2.351390 2.819830 2.342016 1.692272 2.193255 1.930737 2.924878 3.368474 2.632464 2.849245 2.509168 2.284091 2.369027 2.339702 2.269442 2.696899 3.134720 3.071771 2.844304 2.869409 2.941988 2.896078 2.969647 2.917057 2.664414 2.520163 2.540590 2.760282 2.866160 2.628749 2.886015 2.948342 2.725371 2.937549 2.815254 2.742263 2.732332 2.708595 2.894705 2.874476 5.053068 57.411340 57.407578 57.399675 57.414532 57.412437 57.393635 57.396722 57.401324 57.398853 57.396911 57.387122 57.382193 105.845703 5.362047701283D+02 PT1769.200S 2017-07-12T16:08:45.000+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 O C C C C C C C C C C C C H H H H H H H H H H H H -0.406126 0.249146 0.274653 0.378284 0.420368 -0.095489 -0.726325 -0.391702 -0.424320 -0.860131 -0.808296 -0.266387 -0.269017 0.250530 0.252952 0.205027 0.228107 0.229236 0.244199 0.234357 0.217490 0.241597 0.232470 0.233100 0.356278 0.00000 -9.90993 -9.90828 -9.90782 -9.90706 -9.90571 -9.89842 -9.89025 -9.88286 -0.96738 -0.79350 -0.75067 -0.71153 -0.68711 -0.66644 -0.62233 -0.61352 -0.56497 -0.54683 -0.51833 -0.49852 -0.46004 -0.43681 -0.41638 -0.39938 -0.39297 -0.38082 -0.37000 -0.36420 -0.35250 -0.34079 -0.33970 -0.33665 -0.32020 -0.31736 -0.31065 -0.29442 -0.28659 -0.26881 -0.23639 -0.21664 -0.17360 -0.06647 -0.03902 0.00364 0.02691 0.05134 0.08975 0.09991 0.11106 0.11433 0.12748 0.13765 0.13993 0.15368 0.15841 0.16510 0.16765 0.16910 0.17809 0.19622 0.20320 0.20932 0.22773 0.24578 0.24865 0.25215 0.26061 0.26760 0.27018 0.27760 0.29517 0.29775 0.31606 0.31925 0.32324 0.32927 0.34674 0.35978 0.36854 0.37184 0.37445 0.38706 0.39466 0.39491 0.40845 0.41002 0.42929 0.43077 0.43641 0.45135 0.45537 0.46369 0.49205 0.49277 0.51330 0.53530 0.55537 0.57844 0.58745 0.60223 0.60962 0.63512 0.65331 0.67754 0.69601 0.73994 0.75619 0.77875 0.81707 0.83246 0.87621 0.88986 0.90945 0.92487 0.95975 0.97812 1.00104 1.00658 1.02194 1.04437 1.06478 1.08899 1.09694 1.11604 1.14298 1.17353 1.17918 1.18877 1.21244 1.23675 1.29479 1.32746 1.37021 1.38507 1.46058 1.72621 22.27077 22.48119 22.57029 22.58659 22.61583 22.63585 22.65188 22.68015 22.70585 22.73542 22.77222 22.81661 41.52244 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79044 -9.95899 -9.92007 -9.91488 -9.91457 -9.90993 -9.90828 -9.90782 -9.90706 -9.90571 -9.89842 -9.89025 -9.88286 -0.96738 -0.79350 -0.75067 -0.71153 -0.68711 -0.66644 -0.62233 -0.61352 -0.56497 -0.54683 -0.51833 -0.49852 -0.46004 -0.43681 -0.41638 -0.39938 -0.39297 -0.38082 -0.37000 -0.36420 -0.35250 -0.34079 -0.33970 -0.33665 -0.32020 -0.31736 -0.31065 -0.29442 -0.28659 -0.26881 -0.23639 -0.21664 -0.17360 -0.06647 -0.03902 0.00364 0.02691 0.05134 0.08975 0.09991 0.11106 0.11433 0.12748 0.13765 0.13993 0.15368 0.15841 0.16510 0.16765 0.16910 0.17809 0.19622 0.20320 0.20932 0.22773 0.24578 0.24865 0.25215 0.26061 0.26760 0.27018 0.27760 0.29517 0.29775 0.31606 0.31925 0.32324 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13230 0.85945 0.94736 0.89915 1.15633 0.98607 1.31301 0.37094 0.22349 0.53081 1.17434 0.81378 0.75021 0.50011 0.92037 0.90411 0.78286 -0.08120 -0.22275 0.21034 1.17429 0.81383 0.74730 0.44578 0.90408 0.91690 0.80250 -0.07535 -0.26378 0.23357 1.17436 0.81391 0.75197 0.38932 0.91714 0.89127 0.77925 -0.11524 -0.16480 0.21134 1.17435 0.81398 0.75299 0.38377 0.90083 0.91147 0.78432 -0.13869 -0.18203 0.22207 1.17440 0.81380 0.76370 0.39722 0.94089 0.76748 0.83188 0.15115 0.05586 0.21299 1.17439 0.81395 0.75070 0.56280 0.93038 0.91494 0.76833 0.23411 0.25794 0.26391 1.17437 0.81398 0.75181 0.56200 0.91559 0.94494 0.75345 0.04042 0.17304 0.25861 1.17435 0.81405 0.74771 0.53929 0.92278 0.91820 0.77811 0.07923 0.12881 0.27308 1.17419 0.81429 0.72116 0.73834 0.93530 0.87439 0.92220 0.28154 0.16489 0.22312 1.17418 0.81431 0.72326 0.72534 0.86510 0.93771 0.93060 0.15895 0.22586 0.24035 1.17440 0.81412 0.75299 0.53416 0.94030 0.91033 0.75805 0.14358 -0.01690 0.24832 1.17440 0.81413 0.75301 0.53856 0.92728 0.92211 0.75746 0.07475 0.07063 0.24196 0.51738 0.24596 0.51790 0.23533 0.51936 0.29824 0.50847 0.26257 0.50843 0.26248 0.51269 0.24784 0.50667 0.25368 0.51225 0.27510 0.50670 0.25318 0.51614 0.25654 0.51636 0.25514 0.48551 0.16096 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 O C C C C C C C C C C C C H H H H H H H H H H H H -0.418885 0.247833 0.300867 0.351484 0.376940 -0.109367 -0.671464 -0.388203 -0.375618 -0.849416 -0.795675 -0.259352 -0.274282 0.236662 0.246770 0.182397 0.228964 0.229095 0.239467 0.239656 0.212658 0.240118 0.227321 0.228501 0.353530 0.00000 4.59928872e-01 3.18586850e-02 -3.24959917e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1690 0.0810 -0.0083 1.1719 -71.2563 -65.8641 -81.9685 -3.8642 0.0535 -0.2093 1.7733 7.1655 -8.9389 -3.8642 0.0535 -0.2093 24.4031 -23.5580 -4.9801 16.8150 7.2292 -1.6428 -1.7227 -3.1007 -1.2672 -0.3924 -1766.5484 -1138.6182 -102.6295 -46.7511 2.8106 -45.2343 6.2454 1.7759 8.6788 -518.4908 -360.4409 -236.4214 2.5980 2.1295 7.6233 0 -538.9945882 5.894E-9 6.378E-6 1.3184384,5.3273929,-6.6458313,-2.8729432,0.0397963,-0.1556449 C01 [X(C12H12O1)] 0.4599289 0.0318587 -0.0032496 @ 0.000003844 0.000011064 -0.000003865 0.000002209 -0.000014018 -0.000011535 0.000011396 0.000012278 -0.000002112 -0.000014903 0.000011714 -0.000003637 0.000006181 -0.000019706 0.000003236 -0.000017068 -0.000008818 -0.000002207 0.000011992 0.000006989 0.000015149 0.000005470 -0.000001711 0.000004842 0.000000686 0.000003945 0.000000911 -0.000000140 -0.000002893 -0.000008638 0.000002374 -0.000003257 -0.000003895 -0.000001747 0.000006395 -0.000001102 -0.000001848 -0.000003928 0.000002626 -0.000003038 -0.000002467 -0.000001438 -0.000002010 0.000001007 0.000004126 -0.000000204 -0.000001324 -0.000001306 -0.000005970 0.000001584 0.000010756 0.000004449 -0.000000191 0.000011117 -0.000001199 -0.000000033 -0.000005956 0.000000078 -0.000001974 -0.000002434 -0.000000442 0.000000110 -0.000001374 -0.000001262 0.000000339 -0.000002820 0.000000474 0.000001352 0.000001532 0.000000901 0.000002344 0.000000022 -0.000000223 0.000001197 -0.000001997 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,8,9,7,4,5,2,3,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;s2;s3;s4;s5;s8;s9s12;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000138326 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,7,4,5,2,3,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;s2;s3;s4;s5;s8;s9s12;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17315.inp" -scrdir="/scratch/" chk=000138326-Freq.chk nprocshared=4 mem=3GB #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 000138326 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 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000210 0.000069 0.027728 0.006010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.606367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 738.6830002880 154 360 154 46 46 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 25 25 25 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 0 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,8,9,7,4,5,2,3,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;s2;s3;s4;s5;s8;s9s12;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.800682 0.000000 2.498414 1.452099 0.000000 4.268703 1.442305 2.504115 0.000000 2.384797 2.875187 2.483275 2.491688 0.000000 1.410951 2.487880 1.440660 2.859474 1.402357 0.000000 3.693385 2.442217 2.830759 1.400430 1.429152 2.426960 0.000000 4.974995 1.435337 2.477464 2.516981 4.309894 3.788709 3.772490 0.000000 2.966017 2.486152 1.434838 3.805441 3.803744 2.520583 4.265279 2.823453 0.000000 5.785811 2.579130 3.905223 1.518403 3.873157 4.377483 2.533763 2.989878 5.065250 0.000000 2.787231 4.389161 3.869596 3.873279 1.513996 2.532282 2.568671 5.823873 5.052465 5.098151 0.000000 5.205258 2.472725 2.855441 3.797127 5.156755 4.295827 4.914741 1.396681 2.445521 4.386347 6.636676 0.000000 4.362302 2.864288 2.468726 4.306528 4.951999 3.796377 5.115334 2.446916 1.396598 5.263526 6.309525 1.428528 0.000000 4.550506 3.438375 3.927725 2.157447 2.167485 3.409207 1.097125 4.667524 5.362348 2.723623 2.747416 5.896866 6.189356 0.000000 5.939743 2.185971 3.469213 2.742048 4.953321 4.668939 4.130732 1.094827 3.918244 2.607763 6.447164 2.156987 3.437601 4.844658 0.000000 2.667469 3.492521 2.210235 4.708239 4.181961 2.785322 4.934418 3.922084 1.099187 6.056461 5.195129 3.429012 2.142372 6.013315 5.016738 0.000000 6.300574 2.912038 4.279733 2.187907 4.535662 4.908473 3.276033 2.985392 5.295666 1.107152 5.790445 4.311829 5.317641 3.498798 2.414000 6.321778 0.000000 6.299566 2.913697 4.280344 2.187663 4.533438 4.907470 3.273578 2.989332 5.297189 1.107199 5.787571 4.315718 5.320449 3.495185 2.419337 6.322989 1.780498 0.000000 6.226901 3.490025 4.673268 2.169162 4.052004 4.860385 2.622951 4.075059 5.946980 1.102971 5.022646 5.471088 6.279528 2.343903 3.700910 6.875409 1.782569 1.782656 0.000000 2.771374 4.899397 4.223378 4.521898 2.173013 2.856714 3.298676 6.305248 5.264576 5.778665 1.105747 7.013550 6.565648 3.515061 6.987283 5.269147 6.323261 6.567167 5.736935 0.000000 3.878050 4.891858 4.653531 4.065328 2.170772 3.447468 2.665578 6.309570 5.943507 5.034542 1.103174 7.278965 7.122122 2.381234 6.779604 6.194930 5.760935 5.752355 4.721364 1.793105 0.000000 2.745823 4.899691 4.214749 4.530296 2.172685 2.843984 3.309446 6.305311 5.250803 5.791897 1.105529 7.008514 6.554652 3.532871 6.991307 5.250036 6.579164 6.335190 5.755352 1.767989 1.793620 0.000000 6.277154 3.464158 3.950858 4.681275 6.227108 5.391269 5.892092 2.166331 3.433943 5.016346 7.716680 1.095441 2.189137 6.824991 2.486959 4.322627 4.805528 4.810118 6.119246 8.096794 8.328754 8.092434 0.000000 5.017121 3.959528 3.460179 5.401782 5.925337 4.682736 6.184304 3.436372 2.164807 6.330380 7.214988 2.191461 1.095256 7.265679 4.337609 2.459087 6.336978 6.339993 7.360362 7.403410 8.084414 7.389907 2.518413 0.000000 0.988170 3.997410 2.560509 4.753634 3.232042 1.996640 4.418883 4.958950 2.506334 6.260223 3.773839 4.917883 3.863589 5.362401 6.001335 1.899839 6.698715 6.697429 6.830642 3.711419 4.860970 3.684264 5.936596 4.348865 0.000000 C12H12O 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 0 160.12779999999998 AuxInfo=1/0/N:10,11,12,13,8,9,7,4,5,2,3,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25OC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s4s5;s2;s3;s4;s5;s8;s9s12;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1537744 0.7572504 0.4598267 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= 5253 NPrTT= 26874 LenC2= 4997 LenP2D= 17420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.25D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -538.764560884454 -538.837096808545 -0.072535924091 -538.966186151139 -0.129089342594 -538.976486805794 -0.010300654655 -538.993076924896 -0.016590119103 -538.994516962242 -0.001440037345 -538.994575260990 -0.000058298748 -538.994589681848 -0.000014420858 -538.994590563102 -0.000000881254 -538.994556300924 0.000034262177 -538.994556448400 -0.000000147476 -538.994556435619 0.000000012781 -538.994556480767 -0.000000045148 -538.994556483309 -0.000000002542 -538.994556483405 -0.000000000095 -538.994556483429 -0.000000000024 -538.994556483431 -0.000000000002 -538.994556483 17 5.362051171800e+02 -2.730899384206e+03 9.170167102544e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097371. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.37D-15 1.28D-09 XBig12= 5.23D+02 1.48D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.37D-15 1.28D-09 XBig12= 1.16D+02 2.24D+00. 75 vectors produced by pass 2 Test12= 6.37D-15 1.28D-09 XBig12= 7.01D-01 1.03D-01. 75 vectors produced by pass 3 Test12= 6.37D-15 1.28D-09 XBig12= 2.11D-04 1.79D-03. 49 vectors produced by pass 4 Test12= 6.37D-15 1.28D-09 XBig12= 5.37D-08 2.22D-05. 9 vectors produced by pass 5 Test12= 6.37D-15 1.28D-09 XBig12= 3.99D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 6.37D-15 1.28D-09 XBig12= 2.75D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.814 -8.457 156.195 -0.037 0.005 61.935 396.101 -18.165 332.393 -0.073 0.031 95.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT997.200S 2017-07-12T16:13:05.000+02:00 -18.79043 -9.95899 -9.92006 -9.91487 -9.91456 -9.90992 -9.90827 -9.90782 -9.90705 -9.90570 -9.89842 -9.89024 -9.88286 -0.96738 -0.79349 -0.75067 -0.71154 -0.68711 -0.66644 -0.62232 -0.61352 -0.56497 -0.54683 -0.51832 -0.49851 -0.46004 -0.43681 -0.41638 -0.39937 -0.39298 -0.38082 -0.36999 -0.36420 -0.35250 -0.34079 -0.33969 -0.33665 -0.32019 -0.31735 -0.31064 -0.29442 -0.28659 -0.26880 -0.23640 -0.21664 -0.17360 -0.06646 -0.03902 0.00365 0.02692 0.05134 0.08976 0.09994 0.11107 0.11436 0.12749 0.13766 0.13994 0.15369 0.15841 0.16511 0.16765 0.16913 0.17811 0.19622 0.20319 0.20932 0.22775 0.24582 0.24867 0.25219 0.26063 0.26762 0.27020 0.27768 0.29517 0.29777 0.31612 0.31927 0.32325 0.32932 0.34673 0.35975 0.36854 0.37187 0.37451 0.38714 0.39465 0.39491 0.40858 0.41011 0.42932 0.43077 0.43640 0.45137 0.45539 0.46372 0.49205 0.49278 0.51332 0.53532 0.55538 0.57845 0.58742 0.60224 0.60958 0.63512 0.65331 0.67753 0.69599 0.73996 0.75615 0.77873 0.81706 0.83242 0.87622 0.88986 0.90946 0.92486 0.95975 0.97817 1.00107 1.00663 1.02193 1.04437 1.06479 1.08900 1.09696 1.11605 1.14298 1.17353 1.17922 1.18877 1.21241 1.23672 1.29481 1.32747 1.37022 1.38508 1.46058 1.72620 22.27078 22.48120 22.57030 22.58660 22.61583 22.63586 22.65189 22.68016 22.70586 22.73543 22.77222 22.81661 41.52244 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 O C C C C C C C C C C C C H H H H H H H H H H H H -0.418876 0.247714 0.300666 0.351703 0.377074 -0.109213 -0.671760 -0.388129 -0.375587 -0.849376 -0.795750 -0.259366 -0.274249 0.236691 0.246760 0.182406 0.228943 0.229074 0.239452 0.239680 0.212674 0.240141 0.227327 0.228483 0.353517 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.065359 0.247714 0.300666 0.351703 0.377074 -0.109213 -0.435069 -0.141368 -0.193181 -0.151908 -0.103255 -0.032038 -0.045766 0.00000 4.61019521e-01 -6.78768123e-03 -1.66547086e-03 1.90813870e+02 -8.45660800e+00 1.56195251e+02 -3.68654829e-02 4.51395689e-03 6.19347462e+01 -10.9625 -0.0007 0.0005 0.0007 6.6250 11.4720 66.8112 93.8773 108.4922 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 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 66.7806 93.8681 108.4911 158.1327 188.3222 249.1863 260.5168 268.1865 276.2225 319.5454 361.7885 421.6638 428.0882 464.6124 502.8719 510.7983 563.5679 595.4525 630.4893 667.4617 703.0659 756.5672 778.4339 789.4337 863.1298 892.0463 919.4187 944.4874 983.4950 984.5038 1019.1979 1035.7037 1042.7859 1051.7077 1064.0240 1086.4621 1152.7505 1180.8079 1203.3379 1263.9879 1273.1820 1300.4563 1376.1712 1386.0715 1398.5501 1402.3239 1419.5932 1428.7021 1455.1440 1457.3138 1473.4403 1476.4048 1488.8225 1522.1716 1594.3493 1612.1042 1635.9403 2968.4776 2982.2127 3040.7916 3059.7701 3082.4278 3084.7821 3090.4214 3119.0169 3131.2143 3148.2516 3164.5873 3590.4584 1.0275 3.0381 2.8658 3.2252 1.0722 3.1142 3.3176 1.4183 2.7735 4.1738 4.2827 5.7441 2.6409 6.3996 3.3156 5.5528 3.3530 3.0340 5.4018 3.7070 5.7074 1.4137 4.7378 2.3957 1.8723 1.3127 3.3258 1.3735 1.9353 1.3283 1.5126 2.9033 1.5078 1.5891 2.2740 3.9765 1.5159 1.0980 1.4778 1.4158 1.9390 3.3511 2.7259 3.0953 1.2887 1.3019 5.3232 2.9307 2.2134 1.0454 1.0460 1.1962 1.2128 3.6279 7.1329 5.6962 6.6059 1.0380 1.0365 1.0974 1.0968 1.0975 1.0880 1.1002 1.0914 1.0863 1.0929 1.0999 1.0653 0.0027 0.0158 0.0199 0.0475 0.0224 0.1139 0.1327 0.0601 0.1247 0.2511 0.3303 0.6017 0.2851 0.8139 0.4940 0.8536 0.6274 0.6338 1.2652 0.9730 1.6622 0.4768 1.6915 0.8797 0.8218 0.6154 1.6564 0.7219 1.1029 0.7586 0.9257 1.8349 0.9660 1.0356 1.5168 2.7655 1.1868 0.9020 1.2608 1.3327 1.8519 3.3391 3.0416 3.5037 1.4851 1.5084 6.3205 3.5246 2.7613 1.3081 1.3379 1.5363 1.5839 4.9526 10.6828 8.7222 10.4164 5.3889 5.4311 5.9785 6.0499 6.1438 6.0999 6.1908 6.2553 6.2754 6.3820 6.4897 8.0913 1.0492 1.8016 5.2566 5.3316 0.4673 12.4665 0.5536 79.9011 1.2360 7.4174 0.2850 1.1676 25.1598 0.4600 0.4380 1.6843 8.1088 6.4124 3.5891 3.6480 15.5025 96.9111 1.6653 0.8208 0.4098 12.3483 2.2511 1.3514 0.0120 0.1326 34.0479 8.4939 0.0500 12.2243 3.7743 98.1541 69.4421 2.4885 58.6892 29.3039 8.4959 5.4089 63.5359 4.4234 13.3457 10.2885 12.4548 9.8627 14.3967 11.6929 14.3688 17.4574 13.1557 17.6735 12.0472 6.2264 1.1204 43.9061 34.2851 22.7934 17.4554 17.8293 21.5264 19.3512 25.3058 3.6890 25.5668 29.2533 20.6294 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.08 -0.49 -0.31 0.00 0.01 0.53 -0.08 0.48 -0.32 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.19 0.00 0.00 0.24 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.13 0.00 0.00 -0.20 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 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