Gaussian 09 GINC-KIMIK2029 CBGUSER 000275774 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:10,11,8,9,5,7,4,6,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s3s4;s6;s5;s7s8;s5;s7;s1s2s4;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24185.inp" -scrdir="/scratch/" chk=000275774.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 000275774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 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 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 10 11 11 11 12 23 12 6 21 22 5 6 12 8 10 7 9 11 9 13 14 15 16 17 18 19 20 1.3989 0.992 1.2122 1.3913 1.0163 1.0069 1.4267 1.422 1.4592 1.3907 1.4907 1.4351 1.3861 1.4956 1.4043 1.0869 1.0923 1.1067 1.1009 1.0963 1.0983 1.0999 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 21 5 5 6 4 4 8 3 3 4 6 6 9 5 5 9 7 7 8 5 5 5 15 15 16 7 7 7 18 18 19 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 23 21 22 22 6 12 12 8 10 10 4 7 7 9 11 11 9 13 13 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 4 4 111.6283 119.5773 119.1017 114.1782 119.272 117.5331 123.1887 119.9349 120.6135 119.4482 121.1114 118.9583 119.79 119.0519 120.8641 120.0828 120.4705 120.3007 119.2288 121.4582 119.8505 118.6912 111.2831 111.7207 113.2341 105.4608 107.3009 107.4161 111.8844 111.4403 111.9597 108.5037 106.3853 106.366 115.8988 113.0019 131.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 22 22 6 6 12 12 5 5 12 12 5 5 6 6 4 4 10 10 4 4 4 8 8 8 3 3 4 4 6 6 11 11 6 6 6 9 9 9 5 5 13 13 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 6 6 6 6 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 2 4 4 7 4 7 8 10 8 10 3 7 3 7 1 2 1 2 9 13 9 13 15 16 17 15 16 17 9 11 9 11 8 14 8 14 18 19 20 18 19 20 7 14 7 14 0.1914 179.1115 -17.3435 166.9709 -166.0929 18.2216 -1.5041 179.1749 179.3697 0.0488 -173.8271 1.823 5.2469 -179.1029 -152.3747 26.3364 28.5362 -152.7528 0.4644 -179.572 179.7933 -0.2431 -55.5145 62.0752 -176.4824 125.1613 -117.249 4.1934 174.6333 -4.9637 -1.1105 179.2925 0.0575 -179.9274 179.6578 -0.3272 -59.9181 61.7624 -179.242 120.489 -117.8305 1.1652 0.2681 -179.7468 -179.6959 0.2892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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= 4465 NPrTT= 22863 LenC2= 4267 LenP2D= 15031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.85D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00582 0.00825 0.01482 0.01529 0.01557 0.01657 0.01711 0.01777 0.01788 0.01926 0.02112 0.02128 0.02179 0.03051 0.05820 0.07012 0.07109 0.07248 0.07272 0.13968 0.15918 0.15988 0.16000 0.16000 0.16002 0.16013 0.16036 0.16037 0.16101 0.16610 0.22542 0.23822 0.24653 0.25030 0.25080 0.25383 0.27974 0.31560 0.32861 0.32959 0.33544 0.33661 0.33734 0.33813 0.33955 0.34307 0.34591 0.35176 0.38585 0.39200 0.43388 0.44510 0.44964 0.45515 0.45982 0.46538 0.47905 0.48586 0.51482 0.53679 0.91300 1.03090 RFO step: Lambda=-1.21314540D-06. 1 2 3 0.00154105 0.00000195 0.00000000 0.00000190 0.00000078 0.00000078 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 D44 D45 D46 2.71470 1.87814 2.37934 2.61277 1.93317 1.91830 2.73500 2.74540 2.78612 2.65947 2.86998 2.72326 2.64669 2.86698 2.67571 2.06876 2.07308 2.08621 2.08575 2.08585 2.09676 2.09685 2.08348 1.86297 2.07531 2.09335 2.11452 2.08392 2.05751 2.14175 2.07531 2.15593 2.05194 2.14091 2.04925 2.09302 2.07372 2.09559 2.11388 2.11537 2.07938 2.08844 2.12503 2.07504 2.08312 1.95396 1.95486 1.91311 1.83781 1.90030 1.90152 1.95624 1.95654 1.93121 1.87544 1.87030 1.86958 2.03608 2.00594 2.24117 0.00144 -3.14126 -0.00030 3.14106 3.13756 -0.00427 0.00038 -3.14104 -3.13904 0.00273 3.14105 -0.00030 -0.00282 3.13901 -3.14046 -0.00014 0.00338 -3.13948 0.00017 -3.14109 3.14159 0.00033 -1.03268 1.02710 3.13987 2.10909 -2.11431 -0.00154 3.14150 0.00033 -0.00032 -3.14149 0.00088 -3.14069 -3.14114 0.00048 -1.04974 1.06107 -3.13628 2.09228 -2.08009 0.00574 -0.00082 3.14075 3.14043 -0.00118 -0.00008 -0.00002 0.00033 -0.00004 -0.00005 -0.00002 -0.00019 -0.00007 -0.00043 0.00007 0.00010 -0.00032 0.00008 0.00002 -0.00007 -0.00004 -0.00003 -0.00010 0.00003 -0.00008 -0.00003 -0.00006 -0.00005 -0.00014 0.00005 -0.00007 0.00002 0.00013 0.00023 -0.00036 -0.00009 0.00006 0.00003 -0.00009 0.00009 0.00000 -0.00003 0.00001 0.00003 -0.00005 0.00001 0.00004 0.00004 -0.00005 0.00001 -0.00003 -0.00006 0.00003 0.00004 0.00005 -0.00003 0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00013 -0.00022 0.00008 -0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00000 0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00008 -0.00001 0.00016 -0.00029 0.00000 -0.00021 -0.00030 -0.00005 -0.00078 -0.00003 0.00025 -0.00052 -0.00006 0.00000 -0.00020 -0.00007 -0.00010 -0.00038 0.00003 -0.00015 -0.00008 -0.00019 -0.00016 -0.00094 0.00007 -0.00062 0.00054 0.00035 0.00006 -0.00040 -0.00031 0.00037 -0.00005 0.00029 -0.00016 -0.00013 -0.00005 -0.00010 0.00015 0.00001 -0.00010 0.00009 0.00013 -0.00018 0.00005 0.00017 -0.00074 0.00009 0.00017 0.00064 -0.00030 0.00007 -0.00030 0.00010 -0.00008 -0.00007 0.00029 -0.00021 -0.00001 0.00021 -0.00002 0.00018 0.00220 0.00198 0.00024 0.00001 -0.00035 -0.00104 -0.00155 -0.00223 0.00033 0.00056 0.00159 0.00182 -0.00167 -0.00144 -0.00292 -0.00269 -0.00012 -0.00013 0.00053 0.00052 0.00284 0.00267 0.00186 0.00216 0.00199 0.00118 -0.00008 0.00020 -0.00030 -0.00002 -0.00017 0.00008 -0.00046 -0.00021 -0.00001 -0.00027 -0.00003 0.00028 0.00001 0.00025 0.00039 0.00014 0.00040 0.00015 -0.00002 0.00005 0.00025 0.00031 -0.00012 0.00018 -0.00027 0.00013 -0.00020 0.00023 0.00009 -0.00019 0.00024 0.00007 -0.00008 -0.00002 0.00003 -0.00005 0.00016 -0.00011 0.00001 -0.00001 0.00001 0.00016 0.00032 -0.00001 -0.00030 0.00007 0.00026 -0.00033 0.00012 -0.00025 0.00013 -0.00018 0.00027 -0.00009 0.00003 0.00017 -0.00020 -0.00020 0.00009 0.00011 0.00007 -0.00015 0.00008 -0.00015 -0.00009 0.00004 0.00017 0.00029 -0.00025 0.00013 -0.00005 0.00001 0.00012 -0.00023 0.00001 0.00012 -0.00001 -0.00011 -0.00077 -0.00014 -0.00233 -0.00177 0.00175 0.00230 -0.00025 -0.00002 -0.00007 0.00016 0.00081 0.00024 0.00062 0.00005 0.00128 0.00199 0.00147 0.00218 -0.00003 -0.00002 -0.00025 -0.00024 0.00131 0.00137 0.00102 0.00154 0.00160 0.00125 -0.00049 -0.00026 0.00005 0.00028 -0.00034 -0.00017 -0.00057 -0.00040 -0.00033 -0.00011 -0.00012 -0.00009 0.00012 0.00011 0.00034 0.00016 0.00033 0.00015 -0.00010 0.00004 0.00041 0.00002 -0.00012 -0.00003 -0.00057 0.00009 -0.00098 0.00020 0.00034 -0.00071 0.00018 0.00007 -0.00028 -0.00009 -0.00007 -0.00042 0.00019 -0.00026 -0.00007 -0.00020 -0.00015 -0.00077 0.00039 -0.00063 0.00025 0.00042 0.00031 -0.00073 -0.00020 0.00011 0.00008 0.00010 0.00012 -0.00022 -0.00002 0.00007 -0.00004 -0.00019 -0.00001 0.00020 0.00021 -0.00033 0.00013 0.00002 -0.00083 0.00013 0.00034 0.00093 -0.00056 0.00020 -0.00035 0.00011 0.00005 -0.00030 0.00030 -0.00009 -0.00002 0.00011 -0.00079 0.00003 -0.00012 0.00020 0.00199 0.00232 -0.00060 -0.00106 -0.00162 -0.00207 0.00114 0.00081 0.00221 0.00187 -0.00039 0.00055 -0.00144 -0.00050 -0.00015 -0.00015 0.00028 0.00028 0.00415 0.00404 0.00288 0.00370 0.00359 0.00243 -0.00057 -0.00006 -0.00025 0.00026 -0.00052 -0.00009 -0.00103 -0.00060 -0.00033 -0.00038 -0.00016 0.00018 0.00014 0.00036 0.00073 0.00030 0.00073 0.00030 2.71460 1.87818 2.37975 2.61279 1.93305 1.91827 2.73443 2.74549 2.78513 2.65967 2.87032 2.72255 2.64688 2.86705 2.67543 2.06867 2.07301 2.08579 2.08593 2.08560 2.09670 2.09665 2.08333 1.86219 2.07570 2.09272 2.11476 2.08434 2.05782 2.14102 2.07511 2.15605 2.05202 2.14101 2.04937 2.09281 2.07370 2.09566 2.11383 2.11517 2.07937 2.08864 2.12524 2.07470 2.08324 1.95397 1.95403 1.91325 1.83815 1.90123 1.90097 1.95644 1.95619 1.93132 1.87549 1.87000 1.86989 2.03599 2.00591 2.24128 0.00066 -3.14123 -0.00042 3.14126 3.13955 -0.00195 -0.00023 3.14109 -3.14066 0.00066 -3.14099 0.00051 -0.00062 3.14088 -3.14085 0.00041 0.00194 -3.13999 0.00002 -3.14124 -3.14132 0.00061 -1.02853 1.03114 -3.14043 2.11279 -2.11073 0.00089 3.14093 0.00027 -0.00057 -3.14123 0.00036 -3.14078 3.14102 -0.00013 -1.05008 1.06069 -3.13644 2.09247 -2.07995 0.00610 -0.00009 3.14105 3.14117 -0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000435 0.000091 0.007369 0.001541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.209838e-06 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 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 10 11 11 11 12 23 12 6 21 22 5 6 12 8 10 7 9 11 9 13 14 15 16 17 18 19 20 1.4366 0.9939 1.2591 1.3826 1.023 1.0151 1.4473 1.4528 1.4743 1.4073 1.5187 1.4411 1.4006 1.5171 1.4159 1.0947 1.097 1.104 1.1037 1.1038 1.1096 1.1096 1.1025 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 6 6 21 5 5 6 4 4 8 3 3 4 6 6 9 5 5 9 7 7 8 5 5 5 15 15 16 7 7 7 18 18 19 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 23 21 22 22 6 12 12 8 10 10 4 7 7 9 11 11 9 13 13 8 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 4 4 106.7402 118.9065 119.9402 121.1529 119.3997 117.8867 122.7134 118.9065 123.5258 117.5676 122.6653 117.4134 119.9214 118.8154 120.0684 121.1162 121.2016 119.1396 119.6589 121.7554 118.8908 119.3538 111.9536 112.0053 109.6133 105.2985 108.879 108.9494 112.0844 112.1018 110.6501 107.455 107.1605 107.1192 116.6585 114.9316 128.4098 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 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 23 23 21 21 22 22 6 6 12 12 5 5 12 12 5 5 6 6 4 4 10 10 4 4 4 8 8 8 3 3 4 4 6 6 11 11 6 6 6 9 9 9 5 5 13 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 12 12 6 6 6 6 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 2 4 4 7 4 7 8 10 8 10 3 7 3 7 1 2 1 2 9 13 9 13 15 16 17 15 16 17 9 11 9 11 8 14 8 14 18 19 20 18 19 20 7 14 7 0.0827 -179.9812 -0.0172 179.9694 179.7688 -0.2446 0.0215 180.0319 -179.8539 0.1565 -180.0309 -0.0172 -0.1618 179.8519 -179.9351 -0.008 0.1939 -179.879 0.0096 -179.9711 -180.0002 0.0191 -59.1682 58.8484 -180.0984 120.8421 -121.1413 -0.0881 179.9948 0.019 -0.0183 -179.994 0.0504 -179.9482 180.0259 0.0273 -60.1457 60.7948 -179.6959 119.8791 -119.1804 0.329 -0.0469 179.9517 179.9337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:10,11,8,9,5,7,4,6,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s3s4;s6;s5;s7s8;s5;s7;s1s2s4;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.215367 0.000000 2.648457 4.075424 0.000000 2.383643 2.433907 2.449941 0.000000 3.640050 2.977127 3.737975 1.426727 0.000000 2.852035 3.659406 1.391273 1.422001 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2.741284 5.098662 2.613282 1.518728 3.925002 4.398574 2.503085 3.824535 0.000000 5.249356 6.307575 2.839084 3.895738 4.399256 2.563065 1.517141 3.853280 2.541548 5.915203 0.000000 1.436559 1.259095 2.996817 1.474350 2.502893 2.568952 3.874166 3.789898 4.314668 2.975937 5.131986 0.000000 5.887648 5.023276 5.316959 3.451387 2.163205 3.935598 3.442502 1.094739 2.176548 2.671897 4.717642 4.663951 0.000000 6.190178 6.246022 4.566418 3.937964 3.444202 3.440044 2.156320 2.175127 1.097025 4.678207 2.735616 5.411410 2.495410 0.000000 4.343593 2.485635 5.356486 2.948757 2.186078 4.310294 4.939679 3.253496 4.495279 1.103975 6.435150 2.962223 3.453124 5.375432 0.000000 4.340900 2.485276 5.354804 2.947440 2.186531 4.309496 4.940182 3.255604 4.497149 1.103729 6.435648 2.960818 3.455936 5.378119 1.754985 0.000000 5.486513 3.828362 5.934124 3.503466 2.156451 4.659083 4.838951 2.549029 3.964805 1.103785 6.320098 4.058397 2.241202 4.612567 1.796017 1.796605 0.000000 5.302315 6.569268 2.840577 4.267979 4.926916 2.896897 2.190577 4.513683 3.284593 6.425655 1.109559 5.364851 5.404028 3.511303 7.010730 6.784003 6.897314 0.000000 5.308991 6.571999 2.849653 4.271182 4.927221 2.901544 2.190826 4.511227 3.280832 6.425952 1.109603 5.368725 5.400427 3.504532 6.783743 7.012221 6.896521 1.789115 0.000000 6.268816 7.130288 3.926598 4.672153 4.893893 3.478431 2.167275 4.049726 2.635067 6.366364 1.102532 6.013901 4.716607 2.362377 6.951898 6.951667 6.596613 1.780051 1.779613 0.000000 1.783322 3.825948 1.022988 2.681308 4.113489 2.079791 3.344307 4.825025 4.517685 5.224282 3.860884 2.640404 5.909368 5.468401 5.353795 5.351158 6.175549 3.795087 3.804560 4.949584 0.000000 3.506473 5.268602 1.015119 3.401202 4.587152 2.084006 2.583838 4.786685 3.976640 5.979502 2.415893 4.011744 5.860161 4.675980 6.277234 6.276880 6.742920 2.247636 2.255991 3.508782 1.775221 0.000000 0.993868 2.294317 3.528267 3.276278 4.466212 3.849279 5.288174 5.707598 6.037199 4.829664 6.241007 1.968236 6.621777 7.122136 4.626864 4.624588 5.932058 6.268275 6.274388 7.262682 2.649419 4.417258 0.000000 1.3316211 0.8444206 0.5201069 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= 140 140 140 140 140 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 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= 4465 NPrTT= 22863 LenC2= 4252 LenP2D= 14921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.01D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.782721019221 -553.881508649057 -0.098787629836 -553.953622952614 -0.072114303557 -553.413864438370 0.539758514243 -554.023209694282 -0.609345255911 -554.066395093592 -0.043185399310 -554.072670594465 -0.006275500873 -554.073005438257 -0.000334843793 -554.073026068965 -0.000020630708 -554.073037378633 -0.000011309668 -554.073053434645 -0.000016056012 -554.073053348911 0.000000085734 -554.073053656262 -0.000000307351 -554.073053718371 -0.000000062109 -554.073053740471 -0.000000022100 -554.073053741043 -0.000000000573 -554.073053741092 -0.000000000048 -554.073053741100 -0.000000000008 -554.073053741114 -0.000000000015 -554.073053741 19 5.519964838025e+02 -2.687040353248e+03 8.842952247421e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.63477611e-01 8.63948403e-01 4.43258093e-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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010235845 0.029756027 0.015590719 0.054931018 -0.036138946 -0.028213133 -0.003099376 0.001732582 0.004443789 -0.003388944 -0.010538269 -0.001029910 0.005030835 -0.001051062 -0.001941795 -0.003917581 0.011505529 -0.001643448 0.002491032 0.006473435 0.000636933 -0.005825705 -0.006025338 -0.000799024 -0.002745047 -0.009421390 0.000631674 0.015941890 -0.009070114 -0.006155709 -0.006636688 0.003907746 -0.002088849 -0.031953374 0.025916675 0.016616341 0.001350639 -0.005365751 -0.000127125 -0.003422237 0.000553995 0.000000487 -0.001046417 -0.001062920 0.002450968 0.002950948 0.000261365 0.002668667 -0.005707531 -0.003514844 0.001030579 -0.000425231 0.006012221 0.004603964 -0.000270283 0.005668600 -0.003042716 -0.000693969 -0.003117383 0.000235042 0.007510638 -0.004441293 0.000567545 -0.012199138 0.003088637 -0.001595184 0.001360367 -0.005129501 -0.002839811 0.054931018 0.011922289 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.085161862745 -554.085481507115 -0.000319644370 -554.085482185324 -0.000000678209 -554.085481272386 0.000000912938 -554.085483567528 -0.000002295142 -554.085483622928 -0.000000055401 -554.085483908346 -0.000000285418 -554.085483847775 0.000000060572 -554.085483919813 -0.000000072038 -554.085483922169 -0.000000002356 -554.085483922390 -0.000000000222 -554.085483922426 -0.000000000036 -554.085483922435 -0.000000000009 -554.085483922 13 5.513669287646e+02 -2.669510309624e+03 8.759342810585e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 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 O O O O O O O O O O O O O O O O O O O O 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 -18.805101 -18.752181 -14.004745 -10.028504 -9.960899 -9.919921 -9.919111 -9.911283 -9.905884 -9.902042 -9.890307 -9.876117 -1.004343 -0.921235 -0.847683 -0.767261 -0.716949 -0.677240 -0.650270 -0.606335 -0.579279 -0.543213 -0.518127 -0.490670 -0.458564 -0.440558 -0.415344 -0.402168 -0.394855 -0.385672 -0.380026 -0.361133 -0.352967 -0.350718 -0.343241 -0.321260 -0.319860 -0.309834 -0.299717 -0.271962 -0.266287 -0.222714 -0.218042 -0.175683 -0.074501 -0.018116 0.012514 0.042854 0.062604 0.102747 0.109804 0.114144 0.123876 0.129243 0.141098 0.146709 0.150663 0.162614 0.170865 0.176274 0.183891 0.192299 0.209206 0.220752 0.240027 0.244156 0.258291 0.261379 0.274598 0.286951 0.291456 0.297693 0.321761 0.322712 0.345192 0.363198 0.370901 0.374831 0.377164 0.388466 0.400305 0.417429 0.418457 0.422990 0.430678 0.453951 0.455950 0.469422 0.477478 0.480771 0.489594 0.524208 0.574718 0.589287 0.592657 0.630431 0.633586 0.655549 0.663398 0.696013 0.721555 0.749552 0.770101 0.798073 0.813980 0.849091 0.863476 0.916153 0.925880 0.938900 0.978611 0.985587 1.045251 1.048189 1.054876 1.089672 1.100615 1.109429 1.144614 1.147689 1.184879 1.193821 1.223071 1.261497 1.305213 1.352954 1.419152 1.471194 1.630459 1.745482 22.283298 22.515225 22.585411 22.605008 22.632528 22.656412 22.696711 22.705882 22.797634 31.508099 41.472926 41.562931 29.116455 29.116905 22.045536 15.957008 15.956309 15.954564 15.955910 15.955053 15.954673 15.956092 15.954335 15.955528 2.487334 2.842719 1.834530 1.580602 1.535214 1.676989 1.402675 1.640727 1.565812 1.600974 1.577045 1.480213 1.419867 1.603722 1.496710 1.927474 1.230414 1.670885 1.099994 1.445813 1.215312 1.101481 1.780920 1.472084 1.203647 1.490285 1.584981 1.897430 1.656965 2.459849 1.341524 1.480905 1.861278 1.572780 1.850196 1.594867 1.285263 1.181521 1.208702 1.862759 2.067068 1.217008 1.085998 1.306496 1.377142 1.518915 0.973687 1.474476 1.585838 0.942037 1.350784 1.397807 1.328317 1.948492 1.364984 1.155369 1.401820 1.440058 1.616842 1.454132 1.252131 1.273278 1.569172 2.058975 1.938022 2.504469 1.471656 1.763276 2.082089 2.316395 1.623246 2.396577 2.197250 1.429372 2.443652 1.569225 1.944587 2.434750 2.264086 1.908460 2.792354 2.454047 1.645541 2.741331 2.991443 2.697498 2.647100 2.566418 2.647555 2.220957 2.289338 2.611019 2.959275 2.965671 2.375453 2.773759 3.117602 2.980601 3.051227 3.055284 2.945937 2.892232 2.531099 2.648355 2.775320 2.550191 3.009768 3.001441 2.977258 3.037550 2.712745 2.857715 2.763552 2.743477 2.906210 3.486169 4.794201 5.245332 57.413473 57.402961 57.410952 57.409311 57.402746 57.391711 57.388969 57.393041 57.383278 80.071530 105.852309 105.840919 5.513669287646D+02 PT2019.200S 2018-03-20T01:46:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.487621 -0.226065 -0.662285 0.011063 0.416720 0.145542 0.392219 -0.501264 -0.428911 -0.833045 -0.860615 0.094433 0.242050 0.232795 0.263984 0.229561 0.224574 0.224174 0.234953 0.241300 0.354889 0.309187 0.382364 0.00000 -9.91992 -9.91911 -9.91128 -9.90588 -9.90204 -9.89031 -9.87612 -1.00434 -0.92124 -0.84768 -0.76726 -0.71695 -0.67724 -0.65027 -0.60633 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13233 0.85944 0.94424 0.90007 1.10686 1.06158 1.28334 0.36436 0.32198 0.54387 1.13252 0.85917 0.97263 0.86479 1.09723 1.24094 1.04139 0.26004 0.40457 0.39299 1.15906 0.83131 0.81572 0.77365 1.02191 0.95631 1.17492 0.23376 0.17814 0.53808 1.17423 0.81397 0.73642 0.48635 0.85690 0.90598 0.87488 -0.05655 -0.06547 0.27172 1.17446 0.81387 0.76011 0.42048 0.92629 0.89620 0.73081 -0.07747 -0.24644 0.18196 1.17443 0.81384 0.76199 0.41552 0.94436 0.83881 0.76547 -0.05506 -0.00939 0.17981 1.17431 0.81404 0.74889 0.37221 0.87575 0.91370 0.81669 -0.19885 -0.08891 0.22664 1.17434 0.81409 0.74754 0.53271 0.90348 0.92840 0.80028 0.09522 0.21713 0.26873 1.17442 0.81401 0.75685 0.54078 0.93870 0.92231 0.74250 0.21419 0.06357 0.24425 1.17419 0.81428 0.72479 0.72990 0.90841 0.89116 0.93269 0.17069 0.19850 0.24828 1.17419 0.81432 0.71992 0.74514 0.89375 0.91892 0.91872 0.20153 0.25050 0.21487 1.17466 0.81376 0.80033 0.27526 0.92444 0.76557 0.73956 0.12339 0.08269 0.18361 0.51672 0.24947 0.51700 0.25544 0.50545 0.25020 0.50555 0.25011 0.51419 0.27409 0.50760 0.26600 0.50756 0.26561 0.51094 0.24867 0.47182 0.14339 0.49749 0.17967 0.46851 0.14283 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 O N C C C C C C C C C H H H H H H H H H H H -0.518081 -0.266264 -0.682852 0.001563 0.419735 0.170214 0.345537 -0.481917 -0.411585 -0.792893 -0.851862 0.116724 0.233813 0.227559 0.244344 0.244338 0.211721 0.226401 0.226834 0.240389 0.384798 0.322831 0.388652 0.00000 -9.68075581e-01 9.30327900e-01 5.03928327e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4606 2.3647 0.1281 3.4151 -68.1069 -59.1622 -74.4050 2.9566 0.3180 1.5560 -0.8822 8.0625 -7.1803 2.9566 0.3180 1.5560 -31.1815 23.5918 -12.4294 4.8656 28.4404 -3.0463 6.1241 4.2515 -2.2482 0.8001 -1591.2422 -950.8562 -100.1845 144.5056 -10.7812 69.0372 -25.4159 -18.5736 -44.4787 -365.6510 -284.7964 -206.5147 -1.7429 -0.0197 10.6723 0 -554.0854839 6.543E-9 1.287E-4 -0.6558992,5.9942717,-5.3383725,2.1981227,0.2364283,1.1568201 C01 [X(C9H11N1O2)] -0.9680756 0.9303279 0.0503928 @ -0.000176506 0.000007301 -0.000018855 0.000279386 -0.000177082 -0.000058968 0.000175893 0.000005887 -0.000010930 0.000268696 -0.000193709 -0.000107901 0.000055940 0.000281576 0.000098545 -0.000267042 0.000009497 -0.000000677 0.000257209 0.000192792 0.000022073 -0.000175137 -0.000028348 -0.000019791 0.000122312 -0.000132460 -0.000009683 0.000107989 -0.000177086 -0.000260762 -0.000047852 0.000038174 -0.000039852 -0.000541788 0.000171218 0.000159676 0.000019114 0.000035128 -0.000004670 0.000011990 0.000039833 0.000006338 -0.000060287 0.000029457 0.000082276 -0.000030532 -0.000006853 0.000050530 0.000035380 0.000065065 0.000066756 -0.000027733 -0.000024367 -0.000023907 0.000029994 -0.000040279 0.000042075 0.000030967 0.000034649 0.000027857 -0.000054912 -0.000004618 -0.000024695 -0.000007756 -0.000049557 0.000023756 -0.000005325 -0.000076217 0.000000808 154.10179999999997 AuxInfo=1/0/N:10,11,8,9,5,7,4,6,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s3s4;s6;s5;s7s8;s5;s7;s1s2s4;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000275774 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:10,11,8,9,5,7,4,6,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s3s4;s6;s5;s7s8;s5;s7;s1s2s4;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2348.inp" -scrdir="/scratch/" chk=000275774-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 000275774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.000512 0.000130 0.008006 0.002892 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.318141e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.1236194288 142 332 142 44 44 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 0 154.10179999999997 AuxInfo=1/0/N:10,11,8,9,5,7,4,6,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s3s4;s6;s5;s7s8;s5;s7;s1s2s4;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296106 0.000000 2.573730 4.253493 0.000000 2.454187 2.462854 2.488082 0.000000 3.777107 2.948099 3.787510 1.447300 0.000000 2.866191 3.759232 1.382617 1.452804 2.503935 0.000000 4.307072 4.965365 2.413101 2.505196 2.882137 1.441087 0.000000 4.912722 4.352256 4.222630 2.458536 1.407332 2.840960 2.460456 0.000000 5.116770 5.171068 3.688095 2.841001 2.459684 2.446215 1.400571 1.415927 0.000000 4.410507 2.741284 5.098662 2.613282 1.518728 3.925002 4.398574 2.503085 3.824535 0.000000 5.249356 6.307575 2.839083 3.895738 4.399256 2.563064 1.517141 3.853280 2.541548 5.915203 0.000000 1.436559 1.259095 2.996818 1.474349 2.502893 2.568952 3.874166 3.789898 4.314667 2.975937 5.131985 0.000000 5.887647 5.023275 5.316959 3.451387 2.163204 3.935598 3.442502 1.094739 2.176548 2.671897 4.717642 4.663950 0.000000 6.190178 6.246022 4.566418 3.937964 3.444202 3.440044 2.156320 2.175127 1.097025 4.678207 2.735616 5.411409 2.495410 0.000000 4.343592 2.485635 5.356486 2.948756 2.186078 4.310294 4.939679 3.253496 4.495278 1.103974 6.435149 2.962222 3.453123 5.375432 0.000000 4.340900 2.485276 5.354805 2.947440 2.186532 4.309497 4.940182 3.255604 4.497149 1.103730 6.435649 2.960818 3.455936 5.378119 1.754985 0.000000 5.486513 3.828362 5.934125 3.503465 2.156450 4.659083 4.838951 2.549029 3.964805 1.103785 6.320099 4.058397 2.241202 4.612567 1.796017 1.796605 0.000000 5.302315 6.569268 2.840577 4.267979 4.926916 2.896896 2.190577 4.513683 3.284593 6.425655 1.109559 5.364851 5.404028 3.511302 7.010729 6.784004 6.897315 0.000000 5.308992 6.571998 2.849653 4.271182 4.927221 2.901544 2.190826 4.511227 3.280832 6.425952 1.109602 5.368725 5.400427 3.504532 6.783742 7.012221 6.896521 1.789115 0.000000 6.268817 7.130288 3.926598 4.672154 4.893894 3.478431 2.167275 4.049727 2.635068 6.366365 1.102533 6.013901 4.716608 2.362377 6.951898 6.951668 6.596614 1.780050 1.779613 0.000000 1.783322 3.825947 1.022989 2.681308 4.113489 2.079791 3.344307 4.825025 4.517686 5.224282 3.860884 2.640404 5.909368 5.468402 5.353795 5.351159 6.175550 3.795087 3.804560 4.949584 0.000000 3.506473 5.268602 1.015118 3.401203 4.587152 2.084005 2.583838 4.786685 3.976640 5.979501 2.415892 4.011744 5.860161 4.675980 6.277234 6.276880 6.742920 2.247636 2.255991 3.508783 1.775221 0.000000 0.993868 2.294317 3.528267 3.276279 4.466213 3.849280 5.288175 5.707598 6.037199 4.829664 6.241007 1.968236 6.621777 7.122136 4.626864 4.624589 5.932058 6.268276 6.274389 7.262683 2.649419 4.417258 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:10,11,8,9,5,7,4,6,12,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3C3CCC3HHHHHHHHHHH/rB:;;;s4;s3s4;s6;s5;s7s8;s5;s7;s1s2s4;s8;s9;s10;s10;s10;s11;s11;s11;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3316210 0.8444206 0.5201069 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= 4465 NPrTT= 22863 LenC2= 4252 LenP2D= 14921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.01D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.802731916277 -553.890864882161 -0.088132965884 -553.921838511466 -0.030973629305 -553.557147987910 0.364690523556 -554.061442777620 -0.504294789709 -554.082891347804 -0.021448570185 -554.085216035181 -0.002324687376 -554.085356959025 -0.000140923844 -554.085369565687 -0.000012606662 -554.085371023105 -0.000001457418 -554.085442812231 -0.000071789126 -554.085442819442 -0.000000007211 -554.085442910038 -0.000000090596 -554.085442982982 -0.000000072943 -554.085442997826 -0.000000014844 -554.085442998858 -0.000000001032 -554.085442998895 -0.000000000036 -554.085442998909 -0.000000000014 -554.085442999 18 5.513671668246e+02 -2.669510882656e+03 8.759346534032e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 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= 5.99D-15 1.39D-09 XBig12= 4.31D+02 1.46D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 1.57D+02 2.46D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 8.27D-01 1.06D-01. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 3.86D-04 2.47D-03. 44 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 3.78D-08 1.91D-05. 7 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 2.34D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 9.06D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.497 3.198 136.829 -0.009 0.018 55.406 316.848 18.285 285.095 0.023 0.111 84.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2383S 2018-03-20T02:16:23.000+01:00 -18.80509 -18.75217 -14.00473 -10.02849 -9.96089 -9.91991 -9.91910 -9.91128 -9.90587 -9.90204 -9.89031 -9.87612 -1.00434 -0.92123 -0.84768 -0.76726 -0.71695 -0.67724 -0.65027 -0.60633 -0.57928 -0.54321 -0.51812 -0.49066 -0.45856 -0.44055 -0.41534 -0.40216 -0.39485 -0.38567 -0.38002 -0.36113 -0.35296 -0.35072 -0.34324 -0.32126 -0.31985 -0.30983 -0.29971 -0.27195 -0.26628 -0.22271 -0.21804 -0.17568 -0.07450 -0.01811 0.01252 0.04286 0.06261 0.10276 0.10982 0.11415 0.12388 0.12926 0.14110 0.14671 0.15067 0.16263 0.17088 0.17628 0.18390 0.19229 0.20927 0.22078 0.24007 0.24417 0.25831 0.26139 0.27464 0.28697 0.29146 0.29775 0.32178 0.32281 0.34522 0.36323 0.37092 0.37484 0.37716 0.38853 0.40032 0.41746 0.41853 0.42301 0.43066 0.45397 0.45595 0.46942 0.47750 0.48081 0.48963 0.52417 0.57472 0.58933 0.59270 0.63043 0.63359 0.65556 0.66339 0.69599 0.72154 0.74955 0.77012 0.79810 0.81398 0.84910 0.86347 0.91617 0.92588 0.93890 0.97861 0.98561 1.04526 1.04821 1.05488 1.08968 1.10058 1.10942 1.14459 1.14768 1.18494 1.19382 1.22308 1.26150 1.30522 1.35296 1.41915 1.47122 1.63046 1.74553 22.28331 22.51524 22.58542 22.60501 22.63253 22.65641 22.69672 22.70589 22.79764 31.50811 41.47293 41.56294 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 O N C C C C C C C C C H H H H H H H H H H H -0.518142 -0.266315 -0.682959 0.001775 0.419492 0.170347 0.345581 -0.481967 -0.411616 -0.792896 -0.851804 0.116838 0.233825 0.227564 0.244334 0.244328 0.211721 0.226402 0.226831 0.240393 0.384804 0.322817 0.388647 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.129495 -0.266315 0.024662 0.001775 0.419492 0.170347 0.345581 -0.248142 -0.184052 -0.092514 -0.158178 0.116838 0.00000 -1.09581555e+00 -7.77282007e-01 2.45932414e-03 1.55496612e+02 3.19816790e+00 1.36829466e+02 -9.44188809e-03 1.75626731e-02 5.54064691e+01 -8.7201 -5.8791 -0.0009 0.0002 0.0004 7.2075 41.9193 90.6880 123.5774 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 41.7568 90.6828 123.5723 204.3010 225.9973 253.8292 255.5554 309.4411 325.2853 375.2385 380.9752 398.4294 428.1758 453.4393 471.5071 543.5487 578.1056 578.3049 599.3652 645.5463 695.7586 717.4380 732.7873 777.0729 816.0640 847.6929 945.2187 946.1839 972.9460 1014.4025 1043.5380 1046.3282 1080.2215 1138.3743 1175.0026 1190.9832 1263.6677 1275.3137 1325.1301 1371.8814 1392.7270 1408.3464 1433.7946 1455.6146 1462.2483 1473.9850 1480.6955 1489.8818 1590.9585 1601.8691 1623.0399 1634.4915 2947.0531 2990.5672 3013.5271 3076.9013 3084.3097 3088.3104 3120.1621 3150.1090 3457.1232 3531.4748 3669.0501 8.3041 4.3379 2.9972 1.0764 1.0486 4.6144 3.7585 2.9016 3.2161 5.0462 5.1043 4.1703 1.2050 5.0820 2.5266 3.6116 3.0503 1.4816 3.3021 4.3083 2.6390 1.4354 4.8942 6.4962 1.2228 4.1954 1.3558 2.7245 2.3259 1.3765 1.5648 1.5153 2.3512 1.6589 1.4316 2.4628 1.9347 3.0829 2.8609 3.4846 1.3206 1.2642 3.1322 1.0461 1.1126 1.0449 1.3892 2.5593 4.0946 2.9456 2.1321 3.8491 1.0398 1.0365 1.0976 1.0959 1.0949 1.1012 1.0884 1.0958 1.0533 1.0642 1.0961 0.0085 0.0210 0.0270 0.0265 0.0316 0.1752 0.1446 0.1637 0.2005 0.4186 0.4365 0.3901 0.1302 0.6156 0.3310 0.6287 0.6006 0.2919 0.6989 1.0578 0.7527 0.4353 1.5484 2.3112 0.4798 1.7762 0.7137 1.4371 1.2972 0.8345 1.0040 0.9774 1.6165 1.2666 1.1645 2.0582 1.8202 2.9542 2.9598 3.8639 1.5093 1.4774 3.7937 1.3059 1.4017 1.3375 1.7945 3.3472 6.1063 4.4533 3.3092 6.0586 5.3209 5.4615 5.8727 6.1130 6.1366 6.1879 6.2431 6.4066 7.4173 7.8195 8.6934 1.3173 0.0565 0.9541 2.5046 0.5095 0.9377 17.5332 3.0537 3.3062 2.8674 0.4915 6.5913 103.2802 3.1690 2.6449 24.6885 23.9171 105.5387 25.0150 19.9327 15.9251 145.0141 2.8091 20.8965 24.8092 8.8644 0.1937 91.0047 169.7473 9.1587 6.8251 9.2994 44.8234 18.0089 57.0491 21.1710 0.0572 35.3219 18.9340 72.5420 20.4669 6.5271 3.9341 11.2684 31.3273 14.6324 10.9586 157.7503 35.7916 55.9372 122.3652 484.3132 48.6831 23.5703 26.7405 11.4239 13.5822 27.1897 16.9694 23.5437 136.0785 44.2622 64.6743 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.41 0.00 0.00 -0.52 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 0.00 0.14 0.00 0.00 -0.04 0.06 -0.19 0.09 -0.06 0.19 0.09 0.00 0.00 0.43 0.05 0.01 -0.16 -0.05 -0.01 -0.16 0.00 0.00 -0.18 0.00 0.00 0.16 0.00 0.00 -0.07 0.00 0.00 0.27 0.00 0.00 0.23 0.00 0.00 0.08 0.00 0.00 -0.34 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.15 0.00 0.00 -0.17 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.29 0.04 0.06 -0.18 -0.04 -0.06 -0.18 0.00 0.00 -0.23 -0.13 0.15 0.03 0.13 -0.15 0.03 0.00 0.00 0.35 0.00 0.00 -0.29 0.00 0.00 -0.34 0.00 0.00 0.35 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.17 0.00 0.00 0.16 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