Gaussian 09 GINC-KIMIK2105 CBGUSER 000011396 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s2;s2;s5s7;s6s8;s5;s6;s3;s4;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23786.inp" -scrdir="/scratch/" chk=000011396.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000011396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 2 3 4 7 8 5 13 6 14 9 11 10 12 9 15 10 16 17 18 19 20 21 22 23 24 1.4153 1.4045 1.4043 1.4043 1.4045 1.3951 1.0889 1.3951 1.0888 1.3917 1.4916 1.3917 1.4917 1.3952 1.0881 1.3952 1.0881 1.0868 1.0868 1.0954 1.0953 1.0945 1.0945 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 7 1 1 5 1 1 6 3 3 9 4 4 10 2 2 9 2 2 10 5 5 7 6 6 8 5 5 5 19 19 20 6 6 6 22 22 23 1 1 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 11 11 11 11 11 11 12 12 12 12 12 12 3 4 4 7 8 8 5 13 13 6 14 14 9 11 11 10 12 12 9 15 15 10 16 16 7 17 17 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 119.2713 119.2833 121.4454 119.2778 119.2713 121.4509 120.6808 119.8646 119.4545 120.6748 119.8686 119.4565 120.0439 119.9792 119.9769 120.0501 119.9738 119.9761 120.6788 120.5271 118.7941 120.6716 120.5287 118.7997 120.0474 120.7395 119.2129 120.0489 120.7318 119.2191 111.2849 111.0286 110.0726 106.9764 108.6 108.7762 110.063 111.2915 111.0263 108.5979 108.7866 106.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 8 8 1 1 7 7 1 1 13 13 1 1 14 14 3 3 11 11 3 3 3 9 9 9 4 4 12 12 4 4 4 10 10 10 2 2 15 15 2 2 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 7 8 7 8 5 13 5 13 6 14 6 14 9 15 9 15 10 16 10 16 9 11 9 11 10 12 10 12 7 17 7 17 19 20 21 19 20 21 8 18 8 18 22 23 24 22 23 24 5 17 5 17 6 18 6 18 -0.0044 180.0 -180.0 0.0044 0.0046 -179.8693 -179.9999 0.1262 -0.0044 -179.8818 -179.9999 0.1227 0.0044 179.9664 179.9999 -0.0381 -0.0046 179.966 179.9999 -0.0295 -0.0048 -179.9241 179.8696 -0.0497 0.0046 -179.991 179.8825 -0.1131 0.0048 -179.8604 179.924 0.0588 -152.9686 -33.9246 86.5805 27.1122 146.1561 -93.3388 -0.0048 -179.8861 179.9908 0.1095 86.4983 -153.0555 -34.012 -93.4973 26.9489 145.9924 -0.0046 179.8627 -179.9672 -0.0999 0.0048 179.888 -179.9663 -0.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4418 LenP2D= 15572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.56D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00876 0.01638 0.01662 0.01887 0.01996 0.02001 0.02059 0.02089 0.02092 0.02096 0.02098 0.02098 0.02125 0.02165 0.02178 0.02187 0.06821 0.07185 0.07259 0.07273 0.13303 0.15550 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16194 0.16666 0.21517 0.22257 0.22970 0.23415 0.23685 0.24465 0.24713 0.25000 0.33268 0.33852 0.34169 0.34198 0.34207 0.34298 0.34460 0.34570 0.34944 0.34955 0.35038 0.35040 0.35186 0.35320 0.37662 0.41319 0.41533 0.41863 0.43770 0.44273 0.45686 0.45787 0.45807 0.46690 0.50829 RFO step: Lambda=-4.24333702D-09. 1 2 0.00077078 0.00000068 0.00000066 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.73507 2.71166 2.71166 2.70916 2.70916 2.64579 2.07447 2.64579 2.07447 2.71818 2.86904 2.71818 2.86904 2.63580 2.07302 2.63580 2.07302 2.07330 2.07330 2.09146 2.08518 2.09147 2.09148 2.09145 2.08518 2.07587 2.07587 2.13145 2.07168 2.07168 2.13982 2.12565 2.06927 2.08827 2.12565 2.06927 2.08827 2.06956 2.12375 2.08987 2.06956 2.12375 2.08987 2.10893 2.07536 2.09889 2.10893 2.07536 2.09889 2.11467 2.07437 2.09415 2.11467 2.07437 2.09415 1.94159 1.94751 1.94165 1.88145 1.86672 1.88143 1.94164 1.94161 1.94751 1.86672 1.88141 1.88147 -0.00007 3.14151 3.14153 -0.00007 0.00003 -3.14156 -3.14158 0.00002 0.00001 -3.14158 -3.14157 0.00003 0.00005 -3.14153 -3.14153 0.00007 0.00005 -3.14151 -3.14155 0.00007 0.00004 3.14157 -3.14156 -0.00003 0.00006 -3.14153 -3.14154 0.00006 -0.00006 3.14153 -3.14159 0.00000 -2.10261 -0.00069 2.10125 1.03892 3.14084 -1.04040 -0.00008 3.14151 3.14151 -0.00009 2.10015 -2.10372 -0.00176 -1.04144 1.03788 3.13984 0.00002 -3.14157 -3.14159 0.00001 0.00002 -3.14156 3.14159 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00004 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 -0.00015 -0.00001 -0.00011 -0.00005 -0.00015 -0.00001 -0.00011 0.00003 0.00003 0.00013 0.00012 0.00187 0.00185 0.00189 0.00178 0.00176 0.00179 0.00003 0.00003 0.00013 0.00012 0.00191 0.00189 0.00187 0.00181 0.00180 0.00178 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00003 0.00003 0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00004 0.00000 0.00002 -0.00006 -0.00007 -0.00005 -0.00004 -0.00004 -0.00003 0.00002 0.00005 0.00000 0.00003 0.00003 0.00002 0.00001 0.00004 0.00003 0.00002 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00005 0.00003 -0.00005 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00001 -0.00005 0.00003 0.00005 0.00000 -0.00003 -0.00005 0.00003 -0.00001 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 -0.00004 -0.00012 -0.00004 -0.00012 -0.00005 -0.00013 -0.00004 -0.00012 0.00005 0.00007 0.00012 0.00014 0.00182 0.00179 0.00184 0.00174 0.00171 0.00177 0.00005 0.00007 0.00013 0.00015 0.00194 0.00191 0.00188 0.00186 0.00183 0.00180 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 2.73505 2.71167 2.71167 2.70917 2.70917 2.64576 2.07447 2.64576 2.07447 2.71821 2.86899 2.71821 2.86899 2.63577 2.07303 2.63577 2.07303 2.07331 2.07331 2.09148 2.08516 2.09148 2.09149 2.09147 2.08516 2.07587 2.07587 2.13144 2.07167 2.07167 2.13984 2.12566 2.06926 2.08827 2.12566 2.06926 2.08827 2.06956 2.12379 2.08984 2.06956 2.12379 2.08984 2.10894 2.07535 2.09889 2.10894 2.07535 2.09889 2.11467 2.07436 2.09416 2.11467 2.07436 2.09416 1.94160 1.94748 1.94170 1.88145 1.86667 1.88146 1.94169 1.94161 1.94748 1.86667 1.88145 1.88146 -0.00003 3.14155 3.14157 -0.00004 0.00003 -3.14156 -3.14157 0.00002 0.00002 -3.14158 -3.14157 0.00003 0.00002 -3.14158 -3.14156 0.00002 0.00002 -3.14156 -3.14158 0.00002 -0.00001 3.14145 3.14158 -0.00015 0.00001 3.14153 -3.14158 -0.00007 -0.00001 -3.14158 -3.14147 0.00014 -2.10080 0.00110 2.10310 1.04066 -3.14063 -1.03863 -0.00003 3.14158 -3.14154 0.00006 2.10209 -2.10180 0.00012 -1.03959 1.03971 -3.14155 0.00000 3.14158 -3.14158 -0.00001 0.00001 3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.003527 0.000771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.047762e-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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 2 3 4 7 8 5 13 6 14 9 11 10 12 9 15 10 16 17 18 19 20 21 22 23 24 1.4473 1.4349 1.4349 1.4336 1.4336 1.4001 1.0978 1.4001 1.0978 1.4384 1.5182 1.4384 1.5182 1.3948 1.097 1.3948 1.097 1.0971 1.0971 1.1068 1.1034 1.1068 1.1068 1.1067 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 7 1 1 5 1 1 6 3 3 9 4 4 10 2 2 9 2 2 10 5 5 7 6 6 8 5 5 5 19 19 20 6 6 6 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 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0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 8 8 1 1 7 7 1 1 13 13 1 1 14 14 3 3 11 11 3 3 3 9 9 9 4 4 12 12 4 4 4 10 10 10 2 2 15 15 2 2 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 2 2 2 2 3 3 3 3 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 7 8 7 8 5 13 5 13 6 14 6 14 9 15 9 15 10 16 10 16 9 11 9 11 10 12 10 12 7 17 7 17 19 20 21 19 20 21 8 18 8 18 22 23 24 22 23 24 5 17 5 17 6 18 6 -0.004 179.9955 179.9966 -0.004 0.0015 -179.9982 -179.999 0.0013 0.0006 -179.999 -179.9988 0.0015 0.0028 -179.9965 -179.9967 0.004 0.0031 -179.9954 -179.9974 0.0041 0.0022 179.9986 180.0019 -0.0017 0.0036 180.0036 -179.9968 0.0033 -0.0034 -180.0035 -180.0 -0.0001 -120.4708 -0.0393 120.393 59.5256 -180.0429 -59.6106 -0.0045 179.995 -180.0046 -0.005 120.3297 -120.534 -0.1007 -59.6702 59.4661 -180.1007 0.0009 180.0011 -179.9997 0.0004 0.0011 180.0016 179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s2;s2;s5s7;s6s8;s5;s6;s3;s4;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.415300 0.000000 1.404480 2.432992 0.000000 1.404306 2.432992 2.450000 0.000000 2.432828 2.808580 1.395149 3.723798 0.000000 2.432528 2.808493 3.723700 1.395063 4.865300 0.000000 2.432956 1.404344 2.788800 3.712130 2.414103 4.212765 0.000000 2.432992 1.404480 3.712271 2.788900 4.212989 2.414090 2.450100 0.000000 2.808567 2.432729 2.414016 4.212803 1.391700 5.060432 1.395199 3.723934 0.000000 2.808394 2.432729 4.212803 2.414016 5.060528 1.391700 3.723817 1.395163 4.865400 0.000000 3.796452 4.300222 2.500238 4.950021 1.491642 6.202342 3.780163 5.704621 2.497257 6.517789 0.000000 3.796177 4.300185 4.949922 2.500140 6.202354 1.491692 5.704448 3.780180 6.517727 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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 H 1S 2S 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 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 1 C 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 H 1S|2S|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 1.17428 0.81373 0.76068 0.36898 0.94586 0.92975 0.77280 -0.06428 -0.29358 0.19701 1.17426 0.81380 0.75881 0.38651 0.93924 0.92763 0.78859 -0.07871 -0.32076 0.20048 1.17431 0.81391 0.74753 0.56686 0.92553 0.93666 0.78124 0.14817 0.25342 0.25528 1.17431 0.81391 0.74753 0.56673 0.92560 0.93674 0.78128 0.14797 0.25342 0.25523 1.17436 0.81398 0.75932 0.34876 0.92155 0.92639 0.75725 -0.15773 -0.23292 0.20798 1.17436 0.81398 0.75932 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0.0000 -488.6318 -424.5749 -141.0637 -0.0063 2.5399 0.0159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s2;s2;s5s7;s6s8;s5;s6;s3;s4;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447335 0.000000 1.434949 2.482684 0.000000 1.434949 2.482684 2.511560 0.000000 2.477129 2.873893 1.400090 3.795138 0.000000 2.477129 2.873893 3.795138 1.400090 4.954219 0.000000 2.478474 1.433624 2.830096 3.784983 2.467950 4.307063 0.000000 2.478474 1.433624 3.784983 2.830096 4.307063 2.467950 2.515030 0.000000 2.844434 2.459780 2.440471 4.279172 1.438398 5.142067 1.394803 3.783907 0.000000 2.844434 2.459780 4.279171 2.440471 5.142067 1.438398 3.783907 1.394803 4.919416 0.000000 3.877007 4.391822 2.549138 5.060429 1.518233 6.324591 3.846617 5.825178 2.557479 6.631087 0.000000 3.877007 4.391822 5.060429 2.549138 6.324591 1.518233 5.825178 3.846617 6.631087 2.557480 7.608751 0.000000 2.184113 3.471683 1.097764 2.734338 2.164708 4.130006 3.927846 4.659202 3.440799 4.911536 2.761277 5.159861 0.000000 2.184113 3.471683 2.734338 1.097764 4.130006 2.164708 4.659202 3.927846 4.911536 3.440799 5.159861 2.761276 2.497062 0.000000 3.470189 2.186147 3.927088 4.664651 3.462889 4.948904 1.096996 2.747563 2.165838 4.135589 4.722696 6.442173 5.024841 5.616885 0.000000 3.470189 2.186147 4.664651 3.927088 4.948904 3.462889 2.747564 1.096996 4.135589 2.165839 6.442173 4.722696 5.616885 5.024841 2.523113 0.000000 3.941534 3.453885 3.428537 5.376310 2.189930 6.214900 2.163062 4.674652 1.097143 5.898752 2.744350 7.712766 4.340473 5.990872 2.495900 4.843371 0.000000 3.941534 3.453885 5.376310 3.428537 6.214900 2.189930 4.674652 2.163062 5.898752 1.097143 7.712766 2.744351 5.990872 4.340473 4.843371 2.495900 6.828361 0.000000 4.523699 4.894966 3.282838 5.737911 2.178918 6.959411 4.193674 6.305903 2.872095 7.185268 1.106754 8.265461 3.533959 5.874312 4.951083 6.838293 2.793091 8.247039 0.000000 4.097879 4.921028 2.664619 5.048770 2.180625 6.405496 4.646692 6.325112 3.483249 6.939269 1.103428 7.545167 2.413013 4.909822 5.612547 7.069311 3.818537 8.036114 1.785797 0.000000 4.523442 4.895052 3.282441 5.737466 2.178964 6.959059 4.194138 6.305963 2.872724 7.185123 1.106757 8.265003 3.533234 5.873678 4.951739 6.838503 2.794171 8.246906 1.778831 1.785786 0.000000 4.523155 4.895022 5.737031 3.282080 6.958686 2.178959 6.305924 4.194391 7.184924 2.873119 8.264524 1.106762 5.873107 3.532654 6.838596 4.952134 8.246726 2.794915 8.816847 8.230127 8.994260 0.000000 4.523986 4.894998 5.738345 3.283198 6.959784 2.178924 6.305944 4.193422 7.185468 2.871703 8.265940 1.106749 5.874881 3.534537 6.838201 4.950691 8.247219 2.792352 8.995760 8.232029 8.817889 1.778831 0.000000 4.097878 4.921028 5.048770 2.664619 6.405496 2.180625 6.325111 4.646692 6.939268 3.483248 7.545167 1.103428 4.909822 2.413013 7.069310 5.612547 8.036114 3.818537 8.231564 7.322095 8.230592 1.785778 1.785805 0.000000 2.2549906 0.5917556 0.4715363 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4410 LenP2D= 15468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.76D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -463.616437229991 -463.708202085930 -0.091764855939 -463.840673301025 -0.132471215095 -463.837867689618 0.002805611406 -463.842520558060 -0.004652868442 -463.842820190863 -0.000299632803 -463.842826008125 -0.000005817262 -463.842725185439 0.000100822685 -463.842725391394 -0.000000205955 -463.842725412027 -0.000000020633 -463.842725557791 -0.000000145763 -463.842725560630 -0.000000002839 -463.842725560774 -0.000000000144 -463.842725560847 -0.000000000073 -463.842725560849 -0.000000000003 -463.842725561 15 4.621543793561e+02 -2.340314449311e+03 7.824176952546e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12497819e-04 -1.18224105e-01 -5.83232988e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000147858 -0.013140287 0.000009393 -0.000100604 0.013620137 0.000016596 0.014488065 -0.002710074 -0.000112802 -0.014529643 -0.002715607 0.000143226 -0.000088994 -0.027215138 0.002166499 -0.000016924 -0.027195907 -0.002274714 0.021092802 0.008130631 -0.000758168 -0.020975721 0.008083204 0.000752419 -0.008893625 0.030079165 -0.000449360 0.008868493 0.030056715 0.000454836 0.007027796 -0.003613581 0.003643327 -0.006958248 -0.003660951 -0.003573239 -0.000627656 -0.005467586 0.000495021 0.000627665 -0.005532861 -0.000497130 -0.002631088 0.005865316 0.000131345 0.002630919 0.005863903 -0.000133922 0.006367096 0.001678815 0.000386274 -0.006370396 0.001693581 -0.000378287 0.005580926 0.003002620 0.000328837 0.000546696 -0.006578145 0.000534161 0.005318804 -0.003359415 -0.006161513 -0.005327235 -0.003398916 0.006145489 -0.005630414 0.003055083 -0.000358596 -0.000546571 -0.006540702 -0.000509692 0.030079165 0.009108647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -463.853441350515 -463.853507549059 -0.000066198545 -463.853529284982 -0.000021735922 -463.853529524730 -0.000000239748 -463.853529429694 0.000000095035 -463.853529607384 -0.000000177690 -463.853529611080 -0.000000003696 -463.853529611265 -0.000000000184 -463.853529611301 -0.000000000037 -463.853529611316 -0.000000000015 -463.853529611 10 4.613274643314e+02 -2.318349686235e+03 7.719201629064e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O 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 -9.912051 -9.912038 -9.909824 -9.908330 -9.901316 -9.901303 -9.899253 -9.899244 -9.896712 -9.896698 -9.889991 -9.889987 -0.789223 -0.748876 -0.703668 -0.685158 -0.664957 -0.617105 -0.612244 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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 1 C 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 H 1S|2S|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 1.17436 0.81381 0.75651 0.43184 0.92590 0.91283 0.76509 -0.04641 -0.31217 0.20484 1.17435 0.81386 0.75477 0.44778 0.92282 0.91076 0.77682 -0.08295 -0.32280 0.20864 1.17436 0.81394 0.74837 0.57751 0.91462 0.93033 0.77394 0.18156 0.24632 0.26328 1.17436 0.81394 0.74837 0.57751 0.91462 0.93033 0.77394 0.18156 0.24632 0.26328 1.17442 0.81403 0.75720 0.38981 0.91025 0.90750 0.75235 -0.13530 -0.23766 0.21072 1.17442 0.81403 0.75720 0.38981 0.91025 0.90750 0.75235 -0.13531 -0.23766 0.21072 1.17438 0.81400 0.75255 0.54546 0.91908 0.93663 0.75684 0.07649 0.18846 0.25406 1.17438 0.81400 0.75255 0.54546 0.91908 0.93663 0.75684 0.07649 0.18846 0.25406 1.17439 0.81405 0.74965 0.56100 0.93542 0.91079 0.76616 0.16492 0.03932 0.25411 1.17439 0.81405 0.74965 0.56100 0.93542 0.91079 0.76616 0.16493 0.03932 0.25411 1.17420 0.81431 0.72339 0.73231 0.88970 0.91772 0.92308 0.17589 0.23552 0.22744 1.17420 0.81431 0.72339 0.73231 0.88970 0.91772 0.92308 0.17589 0.23552 0.22744 0.51660 0.24456 0.51660 0.24456 0.51610 0.25015 0.51610 0.25015 0.51612 0.25533 0.51612 0.25533 0.50777 0.26330 0.51155 0.26327 0.50777 0.26328 0.50776 0.26327 0.50778 0.26332 0.51155 0.26327 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 C C C C C C C C C C C C H H H H H H H H H H H H 0.373407 0.395947 -0.624229 -0.624229 0.456688 0.456688 -0.417956 -0.417956 -0.369821 -0.369821 -0.813556 -0.813556 0.238844 0.238844 0.233749 0.233749 0.228549 0.228549 0.228926 0.225174 0.228953 0.228972 0.228908 0.225174 0.00000 2.40519414e-06 -9.01742189e-02 7.41566865e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.2292 0.0002 0.2292 -59.7406 -63.4686 -76.6597 0.0001 -0.1566 0.0011 6.8824 3.1543 -10.0367 0.0001 -0.1566 0.0011 -0.0018 12.6617 0.0428 -0.0007 2.8142 0.0122 -0.0007 1.2656 0.0100 -0.0089 -2298.9423 -640.8934 -98.7675 -0.0120 9.0927 -0.0134 -0.0101 11.1293 -0.0348 -509.2104 -437.0240 -150.5949 -0.0163 3.3117 -0.0043 0 -463.8535296 4.783E-9 8.623E-6 5.1168764,2.3451758,-7.4620522,0.0000511,-0.1164284,0.0007809 C01 [X(C12H12)] 0.0000024 -0.0901742 0.0000742 @ 0.000000086 0.000008309 -0.000000194 -0.000000058 -0.000001394 -0.000000037 0.000011561 0.000004403 -0.000000216 -0.000011656 0.000004416 -0.000000515 -0.000002378 -0.000033559 0.000003008 0.000002356 -0.000033692 -0.000002634 0.000014806 -0.000010290 -0.000002160 -0.000014781 -0.000010356 0.000002229 -0.000008974 0.000015769 0.000000805 0.000008988 0.000015805 -0.000000150 -0.000019982 0.000004502 0.000006907 0.000020131 0.000004554 -0.000006663 0.000000534 0.000002264 0.000001078 -0.000000527 0.000002267 -0.000001010 -0.000000344 0.000001200 0.000000365 0.000000332 0.000001210 -0.000000383 0.000002683 0.000001275 0.000000029 -0.000002683 0.000001271 0.000000044 0.000004374 0.000001497 0.000000976 -0.000004180 0.000006089 -0.000000743 0.000009712 0.000003426 -0.000003155 -0.000009958 0.000003968 0.000002641 -0.000004235 0.000001010 -0.000001474 0.000004195 0.000006055 0.000001252 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s2;s2;s5s7;s6s8;s5;s6;s3;s4;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000011396 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s2;s2;s5s7;s6s8;s5;s6;s3;s4;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11200.inp" -scrdir="/scratch/" chk=000011396-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000011396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000034 0.000008 0.003188 0.000744 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.240080e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 621.2485428463 144 336 144 42 42 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 24 24 24 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 0 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s2;s2;s5s7;s6s8;s5;s6;s3;s4;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447335 0.000000 1.434950 2.482683 0.000000 1.434949 2.482684 2.511561 0.000000 2.477129 2.873893 1.400090 3.795138 0.000000 2.477128 2.873893 3.795138 1.400090 4.954219 0.000000 2.478474 1.433625 2.830096 3.784983 2.467950 4.307063 0.000000 2.478474 1.433625 3.784983 2.830096 4.307063 2.467950 2.515031 0.000000 2.844435 2.459780 2.440471 4.279172 1.438399 5.142067 1.394803 3.783908 0.000000 2.844434 2.459780 4.279171 2.440471 5.142067 1.438398 3.783907 1.394802 4.919416 0.000000 3.877007 4.391821 2.549138 5.060429 1.518233 6.324591 3.846616 5.825178 2.557479 6.631086 0.000000 3.877007 4.391822 5.060429 2.549137 6.324590 1.518233 5.825178 3.846616 6.631087 2.557480 7.608750 0.000000 2.184113 3.471683 1.097765 2.734339 2.164708 4.130006 3.927846 4.659202 3.440800 4.911536 2.761277 5.159861 0.000000 2.184113 3.471683 2.734339 1.097764 4.130006 2.164708 4.659201 3.927845 4.911536 3.440799 5.159861 2.761276 2.497061 0.000000 3.470190 2.186148 3.927088 4.664652 3.462890 4.948905 1.096996 2.747564 2.165839 4.135589 4.722695 6.442173 5.024842 5.616885 0.000000 3.470190 2.186148 4.664651 3.927088 4.948905 3.462889 2.747564 1.096997 4.135590 2.165838 6.442173 4.722696 5.616885 5.024841 2.523113 0.000000 3.941535 3.453885 3.428537 5.376310 2.189930 6.214901 2.163062 4.674653 1.097143 5.898751 2.744351 7.712766 4.340474 5.990872 2.495899 4.843371 0.000000 3.941534 3.453885 5.376310 3.428537 6.214900 2.189929 4.674652 2.163062 5.898752 1.097143 7.712766 2.744351 5.990872 4.340473 4.843371 2.495899 6.828361 0.000000 4.523699 4.894966 3.282837 5.737912 2.178918 6.959411 4.193673 6.305903 2.872095 7.185267 1.106754 8.265460 3.533959 5.874311 4.951083 6.838293 2.793092 8.247038 0.000000 4.097879 4.921028 2.664619 5.048770 2.180625 6.405497 4.646692 6.325112 3.483249 6.939268 1.103428 7.545166 2.413013 4.909822 5.612547 7.069311 3.818538 8.036114 1.785797 0.000000 4.523442 4.895051 3.282440 5.737466 2.178964 6.959058 4.194137 6.305963 2.872724 7.185123 1.106757 8.265002 3.533234 5.873678 4.951738 6.838502 2.794171 8.246905 1.778830 1.785786 0.000000 4.523154 4.895022 5.737031 3.282079 6.958686 2.178959 6.305924 4.194391 7.184924 2.873119 8.264523 1.106762 5.873107 3.532654 6.838597 4.952134 8.246726 2.794915 8.816846 8.230126 8.994259 0.000000 4.523985 4.894998 5.738346 3.283198 6.959784 2.178924 6.305944 4.193422 7.185468 2.871704 8.265939 1.106750 5.874881 3.534537 6.838201 4.950691 8.247219 2.792352 8.995760 8.232029 8.817888 1.778832 0.000000 4.097878 4.921028 5.048770 2.664619 6.405496 2.180625 6.325112 4.646691 6.939269 3.483249 7.545167 1.103428 4.909822 2.413014 7.069311 5.612547 8.036115 3.818537 8.231564 7.322095 8.230592 1.785777 1.785805 0.000000 C12H12 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 0 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s2;s2;s5s7;s6s8;s5;s6;s3;s4;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2549909 0.5917556 0.4715363 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= 4656 NPrTT= 23724 LenC2= 4410 LenP2D= 15468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.76D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -463.648837635087 -463.731853136768 -0.083015501681 -463.852355299270 -0.120502162502 -463.850666639087 0.001688660183 -463.853342405911 -0.002675766824 -463.853502941064 -0.000160535153 -463.853507863177 -0.000004922113 -463.853529764584 -0.000021901407 -463.853530034112 -0.000000269528 -463.853529962078 0.000000072034 -463.853530084501 -0.000000122424 -463.853530086672 -0.000000002171 -463.853530086709 -0.000000000036 -463.853530086735 -0.000000000027 -463.853530086732 0.000000000004 -463.853530087 15 4.613274618271e+02 -2.318349704630e+03 7.719201698701e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 2818572288 MDV= 2763987207 LenX= 2763987207 LenY= 2763966030 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033380. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.71D-15 1.33D-09 XBig12= 5.45D+02 1.58D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.71D-15 1.33D-09 XBig12= 1.16D+02 1.96D+00. 72 vectors produced by pass 2 Test12= 5.71D-15 1.33D-09 XBig12= 4.87D-01 1.03D-01. 72 vectors produced by pass 3 Test12= 5.71D-15 1.33D-09 XBig12= 7.11D-05 1.30D-03. 44 vectors produced by pass 4 Test12= 5.71D-15 1.33D-09 XBig12= 1.83D-08 2.16D-05. 8 vectors produced by pass 5 Test12= 5.71D-15 1.33D-09 XBig12= 2.20D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 5.71D-15 1.33D-09 XBig12= 1.31D-15 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 342 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.476 0.000 130.768 -0.003 0.000 60.610 409.256 0.000 276.221 -0.007 0.001 92.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT636.300S 2017-04-17T03:02:27.000+02:00 -9.91205 -9.91204 -9.90982 -9.90833 -9.90132 -9.90130 -9.89925 -9.89924 -9.89671 -9.89670 -9.88999 -9.88999 -0.78922 -0.74888 -0.70367 -0.68516 -0.66496 -0.61711 -0.61224 -0.54433 -0.53450 -0.52713 -0.45511 -0.43342 -0.43300 -0.39477 -0.38402 -0.38091 -0.37246 -0.36845 -0.36192 -0.34062 -0.33529 -0.33467 -0.33078 -0.31048 -0.28956 -0.28238 -0.27117 -0.24815 -0.20692 -0.18669 -0.06110 -0.03561 -0.00327 0.05015 0.09488 0.09627 0.10549 0.10853 0.12924 0.13074 0.14557 0.14611 0.14993 0.15860 0.16420 0.17016 0.17999 0.18495 0.18731 0.20094 0.21742 0.23483 0.24993 0.25011 0.25288 0.27056 0.27112 0.28273 0.28311 0.28551 0.32339 0.32912 0.33098 0.33781 0.35638 0.36013 0.36675 0.37163 0.37763 0.38818 0.39161 0.39851 0.40423 0.40561 0.42120 0.42126 0.43126 0.44158 0.45061 0.48767 0.48990 0.51000 0.52396 0.52458 0.54117 0.55883 0.58268 0.62687 0.64950 0.65653 0.69528 0.69800 0.75216 0.76362 0.79087 0.83045 0.85612 0.89494 0.89972 0.92837 0.97313 0.98003 0.98283 1.00342 1.04918 1.05240 1.06550 1.06967 1.07845 1.11875 1.12588 1.13810 1.20917 1.21023 1.26841 1.29819 1.32180 1.36353 1.42356 1.44135 22.28181 22.47584 22.55672 22.57671 22.59897 22.63569 22.64363 22.70084 22.72241 22.74431 22.78005 22.80220 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 C C C C C C C C C C C C H H H H H H H H H H H H 0.373407 0.395946 -0.624229 -0.624229 0.456687 0.456688 -0.417956 -0.417955 -0.369820 -0.369820 -0.813556 -0.813556 0.238844 0.238844 0.233749 0.233749 0.228549 0.228549 0.228926 0.225174 0.228954 0.228972 0.228908 0.225174 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.373407 0.395946 -0.385385 -0.385385 0.456687 0.456688 -0.184206 -0.184206 -0.141271 -0.141271 -0.130502 -0.130502 0.00000 3.47203786e-07 -9.01735331e-02 8.21642569e-05 2.08476191e+02 1.58363318e-05 1.30768019e+02 -3.34855072e-03 -4.03288984e-04 6.06098702e+01 -6.3838 -0.0003 0.0000 0.0003 9.0494 9.7908 85.5814 91.4978 117.2118 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 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 85.5791 91.4925 117.2117 129.0751 213.1883 277.2587 281.2648 320.6467 410.2387 414.3272 435.8912 460.7871 480.5832 547.9342 632.9507 643.6027 676.4458 763.8176 765.7012 787.5155 794.4460 852.3586 871.6777 927.4893 933.4356 948.8209 961.6820 978.8201 992.4219 1023.3995 1048.5761 1050.6344 1138.3960 1162.6328 1187.4962 1189.2659 1235.6990 1269.2174 1277.5171 1337.5283 1398.0136 1398.5309 1413.0648 1421.4986 1422.0291 1459.0106 1468.9039 1469.1232 1476.4534 1482.2404 1522.2944 1580.4148 1618.7342 1645.9192 2973.5435 2973.8724 3050.2467 3050.2919 3083.7760 3083.9089 3111.8616 3112.8570 3112.8794 3115.7761 3136.6914 3138.9303 1.2355 1.0336 2.2931 3.2248 2.9930 3.6511 3.3432 2.7367 2.9341 4.6027 3.3937 5.3071 2.4572 3.4642 6.9301 2.6801 5.0594 4.8296 5.0353 2.4794 1.2931 1.5248 1.2612 1.6725 2.3125 4.1542 1.3093 1.3896 1.4379 1.5963 1.5540 1.5639 1.5749 1.2639 1.3123 2.3787 2.3939 1.9807 1.8073 1.6680 1.2694 1.2334 4.7174 2.9757 3.7574 2.7701 1.0457 1.0457 1.1538 1.2383 3.3963 6.6209 5.7882 6.7250 1.0373 1.0373 1.0974 1.0974 1.0986 1.0986 1.0869 1.0862 1.0912 1.0910 1.0981 1.0971 0.0053 0.0051 0.0186 0.0317 0.0801 0.1654 0.1558 0.1658 0.2909 0.4655 0.3799 0.6639 0.3344 0.6128 1.6358 0.6541 1.3640 1.6601 1.7394 0.9060 0.4809 0.6527 0.5646 0.8477 1.1871 2.2035 0.7134 0.7844 0.8344 0.9850 1.0067 1.0171 1.2025 1.0065 1.0903 1.9822 2.1536 1.8799 1.7378 1.7581 1.4617 1.4214 5.5498 3.5427 4.4767 3.4742 1.3293 1.3298 1.4819 1.6030 4.6372 9.7434 8.9361 10.7339 5.4039 5.4050 6.0157 6.0158 6.1554 6.1557 6.2013 6.2010 6.2297 6.2405 6.3657 6.3691 2.2638 0.0000 1.3521 0.0000 1.0938 0.8384 0.0000 1.4248 0.0000 0.6212 0.0759 0.0604 24.7089 6.9019 1.7145 0.0000 0.4556 0.1607 0.0019 2.0793 0.0000 81.7834 0.0000 10.7138 0.2114 3.6579 0.0000 5.1851 12.2399 0.1480 0.0000 26.6709 6.4641 4.7358 0.2101 3.7077 2.4067 0.6751 4.4590 0.7974 17.7262 4.8112 4.2540 1.4754 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