Gaussian 09 GINC-KIMIK2029 CBGUSER 000179615 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s5s6;s2;s8;s9;s1;s3;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15121.inp" -scrdir="/scratch/" chk=000179615.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 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 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 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 (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 1 1 2 2 2 3 3 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 4 11 3 5 8 4 12 6 7 13 7 14 15 9 16 10 17 18 19 20 21 22 23 1.379 1.4473 1.3969 1.4122 1.4721 1.409 1.0866 1.3989 1.3924 1.0863 1.401 1.0825 1.0904 1.3391 1.0919 1.4897 1.0931 1.0999 1.1 1.0981 1.0937 1.0936 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 2 2 4 1 1 3 2 2 7 4 4 7 5 5 6 2 2 9 8 8 10 9 9 9 18 18 19 1 1 1 21 21 22 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 11 5 8 8 4 12 12 3 6 6 7 13 13 7 14 14 6 15 15 9 16 16 10 17 17 18 19 20 19 20 20 21 22 23 22 23 23 117.8815 119.8184 120.9866 119.1928 118.7443 121.7869 119.4654 112.3652 125.4382 122.1966 120.1634 119.6726 120.1624 117.9399 121.9314 120.1287 121.1361 119.7519 119.1121 123.4887 114.7856 121.7219 123.595 121.588 114.8153 110.993 110.9403 113.2136 107.1703 107.1362 107.0919 110.3392 110.3262 101.8204 111.9255 110.9898 111.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 4 4 4 5 5 8 8 3 3 8 8 3 3 5 5 2 2 12 12 1 1 3 3 2 2 13 13 4 4 14 14 2 2 16 16 8 8 8 17 17 17 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 4 4 11 11 11 3 3 3 3 5 5 5 5 8 8 8 8 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 3 6 21 22 23 4 12 4 12 7 13 7 13 9 16 9 16 1 6 1 6 7 14 7 14 6 15 6 15 5 15 5 15 10 17 10 17 18 19 20 18 19 20 -179.6614 0.3799 61.9002 -62.2933 179.7966 -0.3025 179.0292 -179.754 -0.4223 0.4404 179.9854 179.9017 -0.5533 -42.2067 138.4903 138.3385 -40.9646 -179.9343 0.0259 0.7181 -179.3216 -179.9295 0.0018 0.1156 -179.9531 -0.2988 179.7315 -179.8416 0.1888 0.0223 179.9921 -179.9104 0.0595 -179.5491 -0.0438 -0.293 179.2123 119.7474 -121.2139 -0.7808 -59.7883 59.2504 179.6834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3843 LenP2D= 13387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.93D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00636 0.01063 0.01737 0.01782 0.01910 0.01944 0.02003 0.02035 0.02053 0.02078 0.02094 0.02118 0.02146 0.02194 0.02868 0.07161 0.07323 0.09942 0.10594 0.14685 0.15867 0.15998 0.16000 0.16000 0.16000 0.16025 0.16032 0.16043 0.16096 0.16194 0.16826 0.21963 0.22131 0.22547 0.23387 0.23775 0.25552 0.27073 0.31907 0.33654 0.33706 0.33803 0.33942 0.33949 0.34394 0.34450 0.34592 0.34731 0.34848 0.35202 0.35455 0.35740 0.37081 0.40142 0.41740 0.41977 0.44859 0.46089 0.46252 0.47718 0.50880 0.57854 RFO step: Lambda=-1.18281547D-08. 1 2 0.00087701 0.00000081 0.00000057 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.65856 2.76543 2.67989 2.69600 2.79520 2.66942 2.06791 2.68128 2.66037 2.07188 2.67194 2.06693 2.07093 2.57676 2.08029 2.85274 2.07925 2.09409 2.09421 2.08699 2.09337 2.09343 2.07880 2.05120 2.06505 2.14830 2.06983 2.10686 2.12162 2.05471 2.00696 2.16803 2.10819 2.10589 2.08219 2.09510 2.06879 2.12026 2.09413 2.11158 2.09091 2.08069 2.22274 2.00614 2.05430 2.17534 2.08709 2.02076 1.94034 1.94016 1.94853 1.85873 1.88660 1.88597 1.94486 1.94479 1.83510 1.91091 1.91336 1.91340 -3.14142 -0.00024 1.06963 -1.07047 3.14117 -0.00117 3.13893 3.14108 -0.00200 0.00127 -3.14106 -3.14095 -0.00010 -0.01668 3.12631 3.12557 -0.01462 3.14154 0.00034 0.00138 -3.13982 -3.14074 0.00017 0.00041 3.14133 -0.00054 3.14109 -3.14139 0.00024 -0.00031 3.14124 -3.14124 0.00031 3.14066 -0.00172 -0.00236 3.13844 2.11032 -2.10540 0.00200 -1.03051 1.03696 -3.13883 0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00005 -0.00006 -0.00003 0.00000 0.00004 0.00004 0.00004 -0.00009 0.00000 0.00006 -0.00006 -0.00004 0.00002 0.00002 0.00004 -0.00012 0.00007 -0.00003 -0.00007 -0.00002 0.00002 0.00002 0.00008 -0.00002 -0.00003 0.00003 -0.00005 0.00003 0.00004 -0.00028 -0.00020 0.00018 0.00027 0.00022 0.00012 0.00017 0.00004 0.00009 -0.00016 0.00000 -0.00008 0.00008 0.00179 0.00141 0.00171 0.00133 0.00004 -0.00003 -0.00001 -0.00008 -0.00010 -0.00005 -0.00002 0.00003 0.00012 0.00010 -0.00004 -0.00006 -0.00003 -0.00001 -0.00007 -0.00006 0.00003 0.00007 0.00042 0.00045 -0.00075 -0.00078 -0.00074 -0.00078 -0.00082 -0.00077 0.00004 -0.00002 0.00006 0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00004 -0.00004 0.00002 0.00003 0.00000 0.00008 -0.00003 -0.00002 -0.00005 0.00002 0.00003 0.00003 -0.00009 0.00004 0.00000 -0.00001 -0.00013 -0.00022 0.00023 0.00014 0.00019 0.00002 0.00015 -0.00009 0.00004 -0.00001 -0.00012 0.00009 -0.00002 0.00029 0.00047 0.00019 0.00036 -0.00005 0.00004 -0.00018 -0.00009 0.00000 0.00006 -0.00010 -0.00004 -0.00006 0.00001 0.00006 0.00012 0.00011 0.00004 0.00005 -0.00001 0.00015 0.00014 -0.00003 -0.00003 -0.00094 -0.00092 -0.00086 -0.00094 -0.00091 -0.00085 0.00002 0.00002 0.00002 0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00005 -0.00006 0.00001 0.00003 -0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00010 0.00010 -0.00003 0.00002 -0.00005 0.00000 -0.00003 0.00010 0.00001 0.00000 -0.00006 -0.00001 0.00002 0.00004 -0.00040 -0.00042 0.00041 0.00041 0.00040 0.00014 0.00032 -0.00005 0.00014 -0.00017 -0.00012 0.00001 0.00006 0.00209 0.00188 0.00190 0.00169 -0.00001 0.00001 -0.00019 -0.00017 -0.00010 0.00001 -0.00012 -0.00001 0.00006 0.00011 0.00001 0.00006 0.00008 0.00003 -0.00002 -0.00007 0.00018 0.00021 0.00039 0.00042 -0.00169 -0.00170 -0.00160 -0.00172 -0.00173 -0.00163 2.65858 2.76545 2.67991 2.69600 2.79516 2.66939 2.06792 2.68130 2.66037 2.07187 2.67194 2.06692 2.07093 2.57678 2.08030 2.85273 2.07926 2.09409 2.09418 2.08697 2.09337 2.09342 2.07878 2.05118 2.06505 2.14828 2.06985 2.10689 2.12156 2.05474 2.00696 2.16806 2.10817 2.10587 2.08220 2.09511 2.06880 2.12031 2.09407 2.11160 2.09094 2.08065 2.22275 2.00615 2.05428 2.17534 2.08699 2.02086 1.94031 1.94018 1.94848 1.85873 1.88656 1.88607 1.94487 1.94480 1.83503 1.91090 1.91338 1.91344 3.14136 -0.00066 1.07004 -1.07006 3.14157 -0.00103 3.13925 3.14103 -0.00187 0.00110 -3.14118 -3.14094 -0.00004 -0.01460 3.12819 3.12747 -0.01293 3.14153 0.00035 0.00119 -3.13999 -3.14085 0.00018 0.00030 3.14132 -0.00048 3.14120 -3.14138 0.00031 -0.00023 3.14128 -3.14126 0.00024 3.14084 -0.00151 -0.00197 3.13886 2.10862 -2.10710 0.00040 -1.03224 1.03523 -3.14046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.005853 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.809087e-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 1 1 2 2 2 3 3 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 4 11 3 5 8 4 12 6 7 13 7 14 15 9 16 10 17 18 19 20 21 22 23 1.4068 1.4634 1.4181 1.4267 1.4792 1.4126 1.0943 1.4189 1.4078 1.0964 1.4139 1.0938 1.0959 1.3636 1.1008 1.5096 1.1003 1.1081 1.1082 1.1044 1.1078 1.1078 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 5 2 2 4 1 1 3 2 2 7 4 4 7 5 5 6 2 2 9 8 8 10 9 9 9 18 18 19 1 1 1 21 21 22 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 11 5 8 8 4 12 12 3 6 6 7 13 13 7 14 14 6 15 15 9 16 16 10 17 17 18 19 20 19 20 20 21 22 23 22 23 23 117.525 118.3189 123.0884 118.5927 120.7141 121.5596 117.7262 114.9904 124.219 120.7906 120.6585 119.3009 120.0405 118.533 121.482 119.985 120.9848 119.8004 119.2148 127.3538 114.9434 117.7028 124.6377 119.5813 115.781 111.1732 111.1633 111.6423 106.4973 108.094 108.058 111.4324 111.4283 105.1432 109.487 109.6275 109.6298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 4 4 4 5 5 8 8 3 3 8 8 3 3 5 5 2 2 12 12 1 1 3 3 2 2 13 13 4 4 14 14 2 2 16 16 8 8 8 17 17 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 4 4 11 11 11 3 3 3 3 5 5 5 5 8 8 8 8 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 3 6 21 22 23 4 12 4 12 7 13 7 13 9 16 9 16 1 6 1 6 7 14 7 14 6 15 6 15 5 15 5 15 10 17 10 17 18 19 20 18 19 180.0098 -0.0139 61.2853 -61.3336 179.9756 -0.0671 179.8475 179.9705 -0.1148 0.0729 -179.9696 -179.963 -0.0055 -0.9558 179.1243 179.0819 -0.8379 179.9967 0.0195 0.0789 -179.8983 -179.9514 0.01 0.0236 179.985 -0.0311 179.9711 -179.9883 0.014 -0.0178 179.98 -179.9797 0.018 179.9467 -0.0985 -0.1353 179.8195 120.9123 -120.6303 0.1145 -59.0441 59.4133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s5s6;s2;s8;s9;s1;s3;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.610937 0.000000 2.316420 1.396872 0.000000 1.379007 2.414486 1.409048 0.000000 4.149647 1.412201 2.430512 2.776732 0.000000 2.468951 2.826481 2.458237 1.398915 2.432854 0.000000 3.704822 2.430882 2.806468 2.399198 1.392410 1.400951 0.000000 4.812417 1.472114 2.497147 3.776187 2.487854 4.298293 3.768723 0.000000 5.211562 2.477066 3.047281 4.414702 3.637762 5.172193 4.831872 1.339129 0.000000 6.636490 3.866348 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13229 0.85938 0.94365 0.89166 1.00165 1.13950 1.30932 0.15980 0.35313 0.47678 1.17437 0.81395 0.76192 0.38877 0.92022 0.92627 0.76194 -0.13116 -0.27089 0.19696 1.17430 0.81397 0.74713 0.56228 0.90452 0.94265 0.80100 0.14430 0.21795 0.24355 1.17444 0.81395 0.77984 0.28588 0.89944 0.83815 0.81034 -0.09711 -0.04375 0.19523 1.17433 0.81407 0.74833 0.54179 0.92577 0.92163 0.79262 0.13248 0.13818 0.25118 1.17426 0.81414 0.74535 0.51686 0.94146 0.90267 0.81868 0.15529 0.04393 0.28252 1.17439 0.81409 0.75477 0.51760 0.92619 0.93398 0.75901 -0.02941 0.12011 0.23931 1.17438 0.81401 0.75621 0.49059 0.90629 0.89414 0.82733 0.09925 0.14692 0.20876 1.17443 0.81414 0.75839 0.46669 0.90148 0.87702 0.81682 0.01821 0.12545 0.19473 1.17419 0.81434 0.72709 0.70510 0.88588 0.92923 0.92488 0.13944 0.23123 0.22147 1.17432 0.81428 0.75143 0.67914 0.69901 0.98350 0.97035 0.05854 0.22632 0.18343 0.51475 0.21106 0.52028 0.23854 0.52026 0.23210 0.51945 0.25785 0.51809 0.24869 0.51858 0.24170 0.51014 0.26422 0.50993 0.26612 0.51330 0.25975 0.51715 0.26076 0.51725 0.26100 0.51453 0.24299 -0.9940 -0.2337 -0.2705 1.0563 -48.9597 -62.7165 -69.1954 0.3256 1.1378 -0.9154 11.3308 -2.4260 -8.9049 0.3256 1.1378 -0.9154 -39.5118 -9.8658 -1.7459 -1.3974 11.5851 -1.0761 -1.1129 2.9300 -2.5309 -4.3484 -2210.5927 -613.7493 -107.1434 -42.4423 10.1406 -2.1820 -0.7338 2.2411 -13.3715 -480.4071 -428.0955 -136.2304 -12.2428 7.6935 -4.1244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s5s6;s2;s8;s9;s1;s3;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698858 0.000000 2.377770 1.418136 0.000000 1.406849 2.460259 1.412595 0.000000 4.220155 1.426661 2.442538 2.816708 0.000000 2.497500 2.863238 2.461832 1.418871 2.455733 0.000000 3.756604 2.462843 2.817512 2.434946 1.407807 1.413931 0.000000 4.924237 1.479154 2.547419 3.834894 2.498620 4.341558 3.799389 0.000000 5.299493 2.548464 3.082503 4.492332 3.794050 5.305265 5.002494 1.363563 0.000000 6.785730 3.946442 4.591987 6.001139 5.035326 6.770250 6.341948 2.545227 1.509604 0.000000 1.463401 4.912431 3.718676 2.454311 5.125628 2.883741 4.296181 6.247217 6.728799 8.225094 0.000000 2.534656 2.198412 1.094291 2.152033 3.450400 3.434721 3.911063 2.815162 2.831776 4.281569 3.995308 0.000000 5.316253 2.183676 3.436318 3.913097 1.096391 3.446465 2.174717 2.693010 4.056208 5.051960 6.199841 4.363288 0.000000 2.790764 3.956952 3.459447 2.197830 3.442667 1.093773 2.177466 5.435030 6.385159 7.857877 2.582757 4.340929 4.343238 0.000000 4.658271 3.453492 3.913397 3.428139 2.171719 2.170887 1.095887 4.669593 5.944830 7.206643 4.955792 5.006903 2.501308 2.495472 0.000000 5.849095 2.184751 3.487850 4.644980 2.638529 4.884111 4.044639 1.100840 2.113480 2.746412 7.096370 3.890979 2.361392 5.953346 4.718708 0.000000 4.716305 2.812718 2.801043 4.174531 4.214113 5.228344 5.222898 2.133363 1.100293 2.221352 6.177839 2.182915 4.711601 6.255940 6.254487 3.095144 0.000000 7.183556 4.591450 5.106261 6.500734 5.717224 7.341271 6.985630 3.275074 2.171478 1.108142 8.628464 4.684340 5.768925 8.413769 7.868350 3.523173 2.588562 0.000000 7.173231 4.589798 5.098388 6.494597 5.721211 7.340216 6.988937 3.273514 2.171403 1.108208 8.619656 4.669642 5.777120 8.412865 7.874384 3.521714 2.590635 1.775828 0.000000 7.408274 4.172718 5.095132 6.463482 5.006379 7.033912 6.389958 2.693633 2.174475 1.104390 8.805994 4.993601 4.782672 8.126878 7.133437 2.429432 3.131741 1.791043 1.790688 0.000000 2.133869 5.147051 4.090786 2.779508 5.180426 2.869726 4.222501 6.526115 7.114508 8.610596 1.107764 4.497111 6.209425 2.375878 4.749528 7.299561 6.647510 9.132100 8.947474 9.124935 0.000000 2.133841 5.147453 4.091049 2.779800 5.181478 2.870523 4.223674 6.526303 7.109833 8.607138 1.107793 4.497779 6.210581 2.376949 4.750942 7.303638 6.637311 8.949631 9.120456 9.125006 1.809170 0.000000 2.047617 5.731524 4.425085 3.331375 6.104458 3.957086 5.362568 6.970469 7.280368 8.740071 1.100053 4.458710 7.192748 3.676449 6.052377 7.893249 6.595179 9.076140 9.064501 9.418383 1.804417 1.804466 0.000000 2.1979366 0.5538552 0.4449053 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= 132 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3830 LenP2D= 13332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.40D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.624367706815 -462.700323693354 -0.075955986539 -462.814855736522 -0.114532043168 -462.817876020483 -0.003020283961 -462.826671922631 -0.008795902148 -462.827074118378 -0.000402195747 -462.827087190973 -0.000013072595 -462.827093082109 -0.000005891136 -462.827106374023 -0.000013291914 -462.827106340004 0.000000034019 -462.827106471942 -0.000000131938 -462.827106494270 -0.000000022328 -462.827106497217 -0.000000002946 -462.827106497336 -0.000000000120 -462.827106497359 -0.000000000022 -462.827106497358 0.000000000000 -462.827106497 16 4.609732933808e+02 -2.193469700125e+03 7.115126030632e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.91061795e-01 -9.19304313e-02 -1.06410996e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002877423 0.011341093 0.001440500 0.009502608 -0.001047512 0.002110275 -0.003137443 -0.005362420 -0.002890457 0.008917499 0.010202718 0.000761758 0.002084581 -0.004450881 0.002598293 -0.003938328 -0.000917197 -0.000590202 -0.003538284 -0.011027429 -0.001820147 -0.015381876 -0.010816299 0.003740268 0.013453265 0.011119406 -0.001888340 0.010326271 0.002120301 0.000858026 0.004267106 0.012527596 0.002014251 0.000548796 0.004140658 0.001550604 0.004362453 -0.004585316 -0.000215650 -0.007694020 -0.000875010 -0.000509795 -0.001339912 -0.003717034 -0.000755884 0.006967582 -0.002675889 -0.000022433 -0.005929002 0.000254001 -0.002309708 0.002956828 0.001596750 -0.004644790 0.001959374 0.005388561 0.000791452 -0.000394513 -0.003994181 0.002738957 -0.006864319 -0.004982290 0.004205483 -0.006004670 -0.003624628 -0.006384977 -0.008246574 -0.000614996 -0.000777485 0.015381876 0.005632527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.835648158775 -462.835665961934 -0.000017803159 -462.835666006627 -0.000000044692 -462.835666010023 -0.000000003396 -462.835666022284 -0.000000012261 -462.835666022475 -0.000000000191 -462.835666022523 -0.000000000048 -462.835666022517 0.000000000006 -462.835666023 8 4.604199520222e+02 -2.177931792407e+03 7.040328719374e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 O O O O O O O O O O O O O O O O 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 -18.787629 -9.959984 -9.948317 -9.912968 -9.904236 -9.902018 -9.901971 -9.897203 -9.894908 -9.894676 -9.890672 -0.962897 -0.773704 -0.719589 -0.682401 -0.675321 -0.627034 -0.611795 -0.552350 -0.525668 -0.494014 -0.469689 -0.430158 -0.423069 -0.409252 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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 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 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 H 1S|2S|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 1.13233 0.85936 0.94513 0.90214 0.98575 1.12873 1.31418 0.16704 0.35821 0.48281 1.17441 0.81397 0.76154 0.40212 0.91058 0.91996 0.76005 -0.14142 -0.34257 0.20870 1.17429 0.81399 0.74362 0.58377 0.90057 0.94195 0.79673 0.13962 0.18690 0.24700 1.17448 0.81396 0.77661 0.31615 0.89473 0.82604 0.80465 -0.10727 -0.04058 0.20507 1.17436 0.81408 0.74914 0.55277 0.92286 0.91679 0.77943 0.14308 0.11533 0.26414 1.17432 0.81415 0.74626 0.53121 0.93601 0.89582 0.80477 0.15066 0.03698 0.28905 1.17441 0.81411 0.75341 0.53650 0.92061 0.93194 0.75255 -0.02457 0.12100 0.24436 1.17441 0.81402 0.75676 0.49823 0.89993 0.93473 0.77252 0.08576 0.12031 0.26271 1.17445 0.81414 0.75420 0.49648 0.89713 0.93530 0.74212 0.00430 0.09570 0.23911 1.17422 0.81435 0.72529 0.71783 0.87309 0.93042 0.91827 0.14034 0.23456 0.21510 1.17435 0.81432 0.74811 0.68573 0.69444 0.97701 0.96336 0.06049 0.23089 0.18853 0.51306 0.24323 0.51603 0.25695 0.51574 0.24296 0.51653 0.26280 0.51638 0.26467 0.51787 0.26616 0.50652 0.26846 0.50647 0.26852 0.51050 0.26628 0.51181 0.26841 0.51180 0.26840 0.51321 0.24342 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 O C C C C C C C C C C H H H H H H H H H H H H -0.275698 0.532672 -0.528445 0.336159 -0.431993 -0.379224 -0.224312 -0.319373 -0.152926 -0.743463 -0.537227 0.243711 0.227024 0.241303 0.220668 0.218957 0.215974 0.225017 0.225014 0.223217 0.219780 0.219794 0.243372 0.00000 -3.85760000e-01 -1.37952957e-01 -4.05605316e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9805 -0.3506 -0.0010 1.0413 -47.4697 -61.9898 -70.9690 0.6461 0.1726 -0.3149 12.6731 -1.8469 -10.8262 0.6461 0.1726 -0.3149 -40.7601 -13.1022 2.9445 1.6225 12.2823 0.1366 -3.9208 3.4184 1.5994 -0.2628 -2259.7807 -638.9474 -91.1400 -50.9723 -2.9378 -5.1448 7.3079 -7.5942 10.4417 -490.0006 -455.0444 -140.5783 0.2768 -1.9304 -1.5735 0 -462.835666 7.401E-9 1.405E-5 9.4221556,-1.3731598,-8.0489958,0.4803778,0.128301,-0.2340853 C01 [X(C10H12O1)] -0.38576 -0.137953 -0.0004056 @ -0.000017700 0.000023659 0.000007607 0.000052301 -0.000019601 0.000006695 -0.000045790 0.000020263 -0.000003778 0.000046978 -0.000026255 -0.000008829 0.000002941 0.000002445 0.000002755 -0.000019249 -0.000006024 0.000007138 -0.000001829 0.000004704 -0.000004791 -0.000038687 0.000002441 -0.000017400 0.000016283 0.000017039 0.000000958 0.000000853 -0.000006329 0.000000956 -0.000005017 -0.000007363 -0.000005843 0.000006277 -0.000004050 0.000000025 -0.000003079 0.000001696 -0.000000724 0.000009042 -0.000002673 -0.000000372 0.000001010 0.000000322 0.000005040 0.000003063 -0.000000204 0.000003683 -0.000006638 -0.000005582 0.000015362 0.000002367 -0.000008890 -0.000000975 -0.000001640 0.000008706 -0.000011075 -0.000005675 0.000007360 0.000004459 0.000000028 0.000002248 -0.000003748 0.000000774 -0.000000278 0.000004951 0.000003382 -0.000003633 -0.000002095 136.1064 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s5s6;s2;s8;s9;s1;s3;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000179615 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s5s6;s2;s8;s9;s1;s3;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15680.inp" -scrdir="/scratch/" chk=000179615-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 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 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 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 (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| 0.000053 0.000016 0.040812 0.009310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.123638e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 550.6433006059 134 312 134 40 40 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 23 23 23 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 0 136.1064 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s5s6;s2;s8;s9;s1;s3;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698858 0.000000 2.377770 1.418135 0.000000 1.406849 2.460259 1.412596 0.000000 4.220155 1.426661 2.442539 2.816708 0.000000 2.497500 2.863238 2.461833 1.418871 2.455734 0.000000 3.756604 2.462843 2.817513 2.434946 1.407807 1.413930 0.000000 4.924237 1.479153 2.547419 3.834894 2.498620 4.341558 3.799389 0.000000 5.299492 2.548464 3.082502 4.492332 3.794050 5.305265 5.002494 1.363564 0.000000 6.785730 3.946441 4.591986 6.001139 5.035326 6.770250 6.341948 2.545227 1.509604 0.000000 1.463401 4.912431 3.718675 2.454310 5.125628 2.883740 4.296180 6.247216 6.728798 8.225093 0.000000 2.534656 2.198412 1.094290 2.152033 3.450400 3.434721 3.911063 2.815162 2.831775 4.281569 3.995307 0.000000 5.316253 2.183676 3.436318 3.913097 1.096391 3.446464 2.174717 2.693010 4.056208 5.051960 6.199840 4.363288 0.000000 2.790763 3.956952 3.459447 2.197830 3.442667 1.093773 2.177466 5.435030 6.385159 7.857877 2.582756 4.340928 4.343237 0.000000 4.658271 3.453493 3.913398 3.428139 2.171720 2.170887 1.095887 4.669593 5.944830 7.206643 4.955792 5.006903 2.501308 2.495472 0.000000 5.849095 2.184751 3.487849 4.644980 2.638529 4.884112 4.044640 1.100840 2.113480 2.746412 7.096369 3.890979 2.361393 5.953346 4.718709 0.000000 4.716305 2.812718 2.801043 4.174531 4.214114 5.228344 5.222898 2.133364 1.100293 2.221352 6.177839 2.182915 4.711601 6.255940 6.254488 3.095144 0.000000 7.183556 4.591450 5.106261 6.500734 5.717224 7.341271 6.985630 3.275075 2.171479 1.108142 8.628464 4.684341 5.768926 8.413769 7.868350 3.523173 2.588563 0.000000 7.173231 4.589798 5.098388 6.494597 5.721211 7.340216 6.988938 3.273514 2.171403 1.108207 8.619656 4.669642 5.777120 8.412865 7.874385 3.521714 2.590635 1.775828 0.000000 7.408274 4.172717 5.095131 6.463482 5.006379 7.033912 6.389958 2.693633 2.174475 1.104391 8.805993 4.993601 4.782671 8.126878 7.133437 2.429431 3.131741 1.791044 1.790688 0.000000 2.133868 5.147051 4.090786 2.779507 5.180426 2.869726 4.222501 6.526114 7.114507 8.610595 1.107763 4.497110 6.209424 2.375878 4.749528 7.299560 6.647510 9.132100 8.947473 9.124934 0.000000 2.133841 5.147453 4.091050 2.779801 5.181479 2.870523 4.223674 6.526303 7.109833 8.607138 1.107793 4.497779 6.210581 2.376948 4.750942 7.303638 6.637311 8.949632 9.120456 9.125006 1.809170 0.000000 2.047617 5.731524 4.425085 3.331375 6.104459 3.957086 5.362568 6.970469 7.280367 8.740071 1.100053 4.458710 7.192748 3.676449 6.052378 7.893249 6.595179 9.076141 9.064501 9.418383 1.804417 1.804467 0.000000 C10H12O 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 0 136.1064 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,2,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:23OC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s5s6;s2;s8;s9;s1;s3;s5;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1979364 0.5538553 0.4449053 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= 4095 NPrTT= 20770 LenC2= 3830 LenP2D= 13332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.40D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.648244611236 -462.717087180742 -0.068842569506 -462.823825315554 -0.106738134812 -462.826280046863 -0.002454731310 -462.835131060832 -0.008851013969 -462.835595811358 -0.000464750526 -462.835612491602 -0.000016680244 -462.835620240054 -0.000007748451 -462.835665337255 -0.000045097201 -462.835665408004 -0.000000070749 -462.835665457367 -0.000000049364 -462.835665486133 -0.000000028765 -462.835665492889 -0.000000006757 -462.835665493114 -0.000000000225 -462.835665493107 0.000000000007 -462.835665493113 -0.000000000006 -462.835665493 16 4.604199544641e+02 -2.177931801048e+03 7.040328804846e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147485. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 4.04D+02 1.38D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 8.14D+01 1.90D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 3.23D-01 6.81D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 1.05D-04 1.30D-03. 41 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 8.32D-09 1.23D-05. 5 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 3.61D-13 8.25D-08. 2 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 2.06D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 324 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.533 -11.869 122.563 -0.023 -0.072 55.791 312.588 -36.726 259.878 0.014 -0.235 82.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT693.200S Sat Oct 7 13:03:41 2017 -18.78763 -9.95998 -9.94832 -9.91297 -9.90424 -9.90202 -9.90197 -9.89720 -9.89491 -9.89468 -9.89067 -0.96290 -0.77370 -0.71959 -0.68240 -0.67532 -0.62703 -0.61179 -0.55235 -0.52567 -0.49401 -0.46969 -0.43016 -0.42307 -0.40925 -0.40765 -0.38089 -0.37569 -0.36315 -0.35364 -0.34065 -0.33504 -0.32035 -0.30574 -0.30015 -0.28250 -0.27499 -0.24911 -0.19347 -0.18615 -0.05801 -0.02305 0.02455 0.04733 0.09061 0.09248 0.10697 0.11709 0.11775 0.12422 0.14256 0.15021 0.16315 0.16942 0.16992 0.17049 0.18800 0.19457 0.20733 0.22735 0.23360 0.23502 0.25698 0.25848 0.26109 0.28575 0.28650 0.29676 0.30115 0.31429 0.31805 0.32392 0.33782 0.34670 0.36637 0.37382 0.37420 0.38821 0.40464 0.40554 0.41840 0.42627 0.43424 0.44602 0.45401 0.48116 0.49512 0.50519 0.52755 0.54785 0.57390 0.61658 0.62877 0.63772 0.66899 0.70968 0.73495 0.77865 0.78695 0.78835 0.85928 0.88567 0.92212 0.93176 0.96625 0.96775 1.00917 1.03007 1.04591 1.04606 1.06179 1.06730 1.08871 1.11219 1.14710 1.19637 1.23225 1.26778 1.32133 1.33141 1.41707 1.47208 1.78427 22.28405 22.48510 22.51537 22.54986 22.57202 22.63172 22.66236 22.71812 22.74480 22.78743 41.56194 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 O C C C C C C C C C C H H H H H H H H H H H H -0.275698 0.532664 -0.528443 0.336148 -0.431986 -0.379207 -0.224319 -0.319372 -0.152934 -0.743467 -0.537226 0.243715 0.227022 0.241299 0.220670 0.218961 0.215978 0.225017 0.225015 0.223219 0.219779 0.219792 0.243373 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.275698 0.532664 -0.284728 0.336148 -0.204964 -0.137908 -0.003649 -0.100411 0.063044 -0.070217 0.145719 0.00000 -3.84977486e-01 1.40044841e-01 2.49511044e-03 1.81533454e+02 -1.18687952e+01 1.22563369e+02 -2.26656556e-02 -7.24608487e-02 5.57914940e+01 -9.0270 -5.9304 -4.8226 -0.0009 -0.0006 -0.0005 47.9167 77.8302 115.2965 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 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 47.4367 77.8265 115.2923 128.3306 182.1711 200.3116 241.8182 261.6744 288.6673 316.8969 394.2795 452.4185 454.8046 545.7239 595.1398 607.9688 691.0905 730.4627 772.4930 821.6180 878.1515 889.6273 892.3378 954.1682 964.0401 983.8167 984.3486 1022.4158 1042.6150 1090.2537 1111.4683 1114.4579 1146.0327 1168.2796 1188.6758 1241.4292 1288.8208 1306.7845 1325.1128 1391.1157 1394.6912 1432.2726 1450.8985 1459.2414 1466.2396 1468.5133 1474.7532 1477.8015 1580.9703 1618.6211 1672.7785 2956.4309 2960.7902 3032.3151 3043.2067 3072.0331 3080.7700 3100.9458 3121.7891 3123.2989 3144.3315 3159.1518 3168.1900 1.9792 2.5321 3.6114 2.6206 1.2453 1.5784 3.1753 1.9203 2.8676 3.4989 4.7000 2.8101 4.2079 4.7594 3.7409 5.1510 1.8532 5.2036 1.4547 1.5381 1.4527 2.7539 1.7525 2.2893 1.2955 1.3101 3.5462 3.1547 1.5448 1.8075 1.2602 2.1307 1.5711 1.4700 1.2775 2.0805 1.5130 1.3523 1.4512 3.2805 1.5653 1.3211 2.1154 1.0475 1.0501 1.2094 1.1075 1.9468 5.7682 6.4712 5.6727 1.0331 1.0367 1.0966 1.1039 1.0958 1.0916 1.0901 1.0986 1.0869 1.0933 1.0909 1.0964 0.0026 0.0090 0.0283 0.0254 0.0243 0.0373 0.1094 0.0775 0.1408 0.2070 0.4305 0.3389 0.5128 0.8351 0.7807 1.1218 0.5215 1.6359 0.5115 0.6117 0.6600 1.2841 0.8222 1.2280 0.7094 0.7471 2.0245 1.9430 0.9894 1.2658 0.9173 1.5592 1.2158 1.1821 1.0635 1.8892 1.4808 1.3606 1.5013 3.7404 1.7939 1.5967 2.6237 1.3142 1.3301 1.5367 1.4191 2.5050 8.4945 9.9891 9.3522 5.3201 5.3544 5.9408 6.0232 6.0933 6.1040 6.1758 6.3080 6.2470 6.3687 6.4147 6.4839 0.9793 7.8454 0.9823 0.0011 1.2379 0.6303 3.0693 1.2024 0.1355 0.7627 0.3023 3.2556 1.8899 7.1555 0.6751 3.4932 20.4903 12.2054 65.0648 0.0108 2.9012 1.7481 14.7907 42.7322 4.5733 53.3489 10.0012 48.8361 1.1188 4.3717 0.2738 2.6651 23.0452 65.3963 7.6970 74.6216 28.6283 8.5319 4.9463 19.7530 0.8190 28.5785 46.9703 14.5060 12.8000 10.1898 14.7008 36.3815 64.2783 98.5624 6.6780 75.5104 45.7349 26.1762 52.2558 11.1766 11.9523 52.5181 24.2724 9.9884 27.6887 4.2952 14.6195 8 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 -0.06 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 -0.43 0.00 0.01 0.47 0.06 0.29 0.22 -0.07 -0.29 0.23 0.00 -0.01 -0.30 -0.05 0.07 0.09 0.05 -0.07 0.09 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.04 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.11 0.00 0.00 -0.25 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.24 0.00 0.00 0.26 0.11 0.17 -0.05 -0.11 -0.17 -0.05 0.00 0.00 -0.36 0.25 -0.04 -0.37 -0.25 0.04 -0.37 0.00 0.00 -0.31 0.14 -0.02 0.00 0.01 0.13 0.00 0.05 0.11 0.00 0.04 0.04 0.00 -0.04 0.11 0.00 -0.02 0.02 0.00 -0.05 0.05 0.00 0.01 0.08 0.00 -0.13 0.00 0.00 -0.15 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