Gaussian 09 GINC-KIMIK2074 CBGUSER 000257950 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:12,10,11,7,8,5,6,9,4,3,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3/rA:22OOC3C3C3C3C3C3CCC2C2HHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s11;s5;s6;s7;s8;s9;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5539.inp" -scrdir="/scratch/" chk=000257950.chk nprocshared=4 mem=3GB #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 000257950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 12 3 9 4 10 5 6 7 8 7 13 8 14 15 16 11 17 18 19 20 21 12 22 1.3836 1.4641 1.3834 1.4461 1.4082 1.4022 1.4037 1.4068 1.3924 1.0891 1.3941 1.0854 1.086 1.0886 1.4429 1.1104 1.1105 1.0936 1.098 1.0936 1.2048 1.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 5 2 2 7 3 3 7 3 3 8 4 4 5 4 4 6 1 1 1 11 11 17 2 2 2 19 19 20 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 5 6 6 7 8 8 7 13 13 8 14 14 5 15 15 6 16 16 11 17 18 17 18 18 19 20 21 20 21 21 117.1009 117.5959 112.2469 125.8745 121.8787 125.5932 112.5831 121.8238 119.2944 119.3453 121.3604 118.8037 121.7771 119.4192 118.8617 121.4108 119.7274 119.3377 119.4514 121.2108 104.5659 108.5629 108.5603 112.0381 112.039 110.7797 110.4281 101.7253 110.4478 110.9057 111.9857 110.9038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 9 11 9 11 11 12 11 12 12 22 12 22 13 13 13 13 -1 -1 -2 -2 179.8358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.277 179.998 179.9929 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 9 9 3 3 3 10 10 4 4 4 1 1 6 6 1 1 5 5 2 2 8 8 2 2 7 7 3 3 13 13 3 3 14 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 3 3 9 9 9 4 4 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 5 6 11 17 18 7 8 19 20 21 7 13 7 13 8 14 8 14 5 15 5 15 6 16 6 16 4 15 4 15 4 16 4 16 -179.9689 0.0407 179.9964 -60.2533 60.2464 0.2239 -179.805 -62.3505 179.8618 62.0679 -179.9886 0.0068 0.0023 179.9977 179.9889 -0.0155 -0.0007 179.9949 179.9616 -0.0398 -0.0069 179.9916 -179.9638 0.0337 0.0085 -179.994 0.0015 -179.9971 -179.9938 0.0076 -0.0046 179.998 179.9997 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3900 LenP2D= 13597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.28D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00844 0.00977 0.01081 0.01908 0.01910 0.02000 0.02007 0.02017 0.02064 0.02074 0.02086 0.02112 0.02123 0.02132 0.03628 0.04671 0.07872 0.09812 0.10188 0.10507 0.10598 0.14228 0.15986 0.16000 0.16000 0.16000 0.16000 0.16004 0.16075 0.16721 0.21457 0.22805 0.22977 0.23746 0.24949 0.24998 0.26334 0.31145 0.32475 0.32552 0.33478 0.33918 0.34145 0.34398 0.34913 0.34960 0.35310 0.35612 0.38602 0.39720 0.40823 0.41080 0.41811 0.44177 0.44889 0.45628 0.47649 0.49435 0.52831 1.00012 RFO step: Lambda=-1.52573234D-06. 1 2 0.00085170 0.00000031 0.00000022 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.67092 2.79181 2.66008 2.76499 2.67055 2.68179 2.68216 2.67162 2.66326 2.06793 2.66386 2.06726 2.06717 2.06790 2.76869 2.09867 2.09866 2.09403 2.07881 2.09404 2.32703 2.03202 2.02698 2.04697 2.01013 2.18232 2.09074 2.17761 2.01656 2.08901 2.10297 2.06980 2.11042 2.08906 2.12394 2.07018 2.09054 2.11589 2.07676 2.10404 2.07004 2.10911 1.89910 1.91564 1.91554 1.92117 1.92125 1.89119 1.94493 1.83543 1.94506 1.91306 1.91085 1.91308 3.18178 3.12928 3.14159 3.14158 -3.14082 0.00070 3.14077 -1.03916 1.03748 0.00105 -3.14078 -1.07113 3.14064 1.06914 3.14154 -0.00008 0.00001 3.14158 -3.14149 0.00001 0.00003 3.14154 3.14142 -0.00012 0.00007 -3.14147 -3.14140 0.00020 -0.00003 3.14157 -0.00006 3.14148 3.14155 -0.00009 -0.00002 3.14156 -3.14153 0.00006 0.00020 -0.00032 -0.00001 -0.00009 0.00001 -0.00034 -0.00027 0.00009 0.00019 -0.00007 0.00017 -0.00001 -0.00001 -0.00007 0.00012 0.00002 0.00002 -0.00007 -0.00001 -0.00007 -0.00036 -0.00030 -0.00016 -0.00008 0.00005 -0.00019 0.00013 -0.00008 0.00002 0.00006 0.00004 0.00004 -0.00008 -0.00016 0.00006 0.00010 -0.00014 0.00008 0.00007 0.00007 0.00001 -0.00008 0.00006 0.00005 0.00005 -0.00004 -0.00004 -0.00007 0.00002 0.00006 0.00002 -0.00003 -0.00004 -0.00003 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 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 0.00019 -0.00025 0.00010 -0.00013 -0.00014 -0.00004 -0.00006 -0.00011 -0.00012 -0.00001 -0.00013 -0.00007 -0.00007 -0.00001 -0.00006 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00014 -0.00020 0.00009 0.00010 -0.00018 0.00018 0.00000 0.00018 -0.00016 -0.00002 0.00006 0.00011 -0.00017 -0.00006 0.00021 -0.00015 -0.00004 0.00017 -0.00013 0.00007 0.00009 -0.00016 -0.00006 0.00004 0.00004 -0.00008 -0.00007 0.00012 -0.00002 -0.00004 -0.00001 0.00007 -0.00007 0.00007 -0.00025 0.00009 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00012 0.00008 -0.00006 -0.00005 0.00011 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00046 -0.00097 -0.00001 -0.00026 0.00001 -0.00077 -0.00060 0.00022 0.00043 -0.00019 0.00037 0.00000 -0.00001 -0.00018 0.00034 0.00008 0.00007 -0.00018 -0.00005 -0.00018 -0.00034 -0.00070 -0.00083 -0.00048 0.00026 -0.00082 0.00056 -0.00039 0.00009 0.00030 0.00021 0.00030 -0.00051 -0.00078 0.00029 0.00048 -0.00065 0.00039 0.00026 0.00036 0.00016 -0.00051 0.00031 0.00037 0.00038 -0.00025 -0.00026 -0.00054 0.00013 0.00041 0.00012 -0.00012 -0.00038 -0.00014 -0.00130 0.00046 -0.00001 0.00000 0.00015 0.00017 0.00004 0.00014 -0.00007 -0.00066 -0.00058 0.00060 0.00044 0.00030 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00006 0.00006 0.00003 -0.00003 -0.00006 -0.00006 -0.00009 0.00002 0.00000 0.00003 0.00005 0.00000 0.00003 -0.00001 0.00002 -0.00006 -0.00003 0.00065 -0.00122 0.00009 -0.00039 -0.00013 -0.00081 -0.00066 0.00011 0.00031 -0.00020 0.00024 -0.00007 -0.00008 -0.00019 0.00028 0.00009 0.00008 -0.00021 -0.00006 -0.00020 -0.00049 -0.00090 -0.00074 -0.00038 0.00008 -0.00064 0.00056 -0.00022 -0.00006 0.00028 0.00027 0.00041 -0.00068 -0.00084 0.00050 0.00033 -0.00069 0.00056 0.00014 0.00042 0.00025 -0.00067 0.00026 0.00041 0.00042 -0.00033 -0.00034 -0.00042 0.00012 0.00037 0.00011 -0.00005 -0.00045 -0.00007 -0.00155 0.00055 -0.00001 0.00000 0.00016 0.00018 0.00002 0.00002 0.00002 -0.00072 -0.00063 0.00071 0.00049 0.00029 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00006 0.00006 0.00004 -0.00003 -0.00005 -0.00007 -0.00009 0.00002 -0.00001 0.00003 0.00005 0.00000 0.00002 -0.00001 0.00002 -0.00006 -0.00003 2.67157 2.79059 2.66017 2.76460 2.67042 2.68098 2.68150 2.67173 2.66357 2.06773 2.66411 2.06719 2.06709 2.06771 2.76897 2.09876 2.09875 2.09382 2.07875 2.09383 2.32654 2.03112 2.02624 2.04660 2.01021 2.18168 2.09130 2.17740 2.01650 2.08929 2.10324 2.07021 2.10973 2.08823 2.12444 2.07052 2.08985 2.11644 2.07690 2.10446 2.07029 2.10844 1.89936 1.91605 1.91596 1.92084 1.92092 1.89077 1.94505 1.83580 1.94517 1.91301 1.91040 1.91300 3.18023 3.12983 3.14158 3.14159 -3.14067 0.00089 3.14079 -1.03913 1.03749 0.00034 -3.14141 -1.07042 3.14113 1.06944 3.14154 -0.00004 -0.00001 3.14159 -3.14151 0.00004 0.00004 -3.14159 3.14148 -0.00008 0.00005 -3.14152 -3.14147 0.00011 -0.00002 3.14156 -0.00003 3.14153 3.14155 -0.00007 -0.00003 3.14158 -3.14158 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000363 0.000098 0.002535 0.000852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.428336e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 12 3 9 4 10 5 6 7 8 7 13 8 14 15 16 11 17 18 19 20 21 12 22 1.4134 1.4774 1.4077 1.4632 1.4132 1.4191 1.4193 1.4138 1.4093 1.0943 1.4097 1.0939 1.0939 1.0943 1.4651 1.1106 1.1106 1.1081 1.1001 1.1081 1.2314 1.0753 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003 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 3 4 1 1 5 2 2 7 3 3 7 3 3 8 4 4 5 4 4 6 1 1 1 11 11 17 2 2 2 19 19 20 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 5 6 6 7 8 8 7 13 13 8 14 14 5 15 15 6 16 16 11 17 18 17 18 18 19 20 21 20 21 21 116.1373 117.2829 115.1717 125.0374 119.7908 124.7681 115.5403 119.6916 120.4914 118.5906 120.918 119.6945 121.6927 118.6128 119.7791 121.2313 118.9896 120.5526 118.6043 120.8431 108.8107 109.7582 109.7522 110.0751 110.0796 108.357 111.4363 105.1623 111.4439 109.6104 109.4837 109.6112 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 9 11 9 11 12 11 12 22 12 13 13 13 -1 -1 -2 182.3025 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 179.2948 179.9998 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 9 9 3 3 3 10 10 4 4 4 1 1 6 6 1 1 5 5 2 2 8 8 2 2 7 7 3 3 13 13 3 3 14 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 3 3 9 9 9 4 4 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 5 6 11 17 18 7 8 19 20 21 7 13 7 13 8 14 8 14 5 15 5 15 6 16 6 16 4 15 4 15 4 16 4 -179.956 0.0403 179.9528 -59.5392 59.443 0.0604 -179.9532 -61.3714 179.9454 61.2573 179.9969 -0.0044 0.0004 179.9991 -179.9941 0.0007 0.0019 -180.0032 179.99 -0.007 0.0042 -179.9928 -179.989 0.0116 -0.0019 179.9987 -0.0035 179.9937 179.9978 -0.0051 -0.0012 179.9982 -179.9961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,10,11,7,8,5,6,9,4,3,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3/rA:22OOC3C3C3C3C3C3CCC2C2HHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s11;s5;s6;s7;s8;s9;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516028 0.000000 1.383646 4.135995 0.000000 4.135669 1.383362 2.758941 0.000000 2.317909 3.714249 1.408159 2.407453 0.000000 2.480843 3.617032 1.402210 2.417497 2.456561 0.000000 3.613060 2.478769 2.416688 1.403666 1.392386 2.830086 0.000000 3.716201 2.321091 2.406926 1.406796 2.817686 1.394072 2.455987 0.000000 1.464097 6.388507 2.429772 5.062113 3.670231 2.877199 4.841567 4.269269 0.000000 6.379825 1.446105 5.054491 2.420391 4.263812 4.832778 2.873639 3.658584 7.437947 0.000000 2.299591 7.697392 3.598066 6.337957 4.604171 4.283336 5.912216 5.664373 1.442900 8.649972 0.000000 3.330712 8.821173 4.690838 7.448850 5.551491 5.471579 6.908881 6.843784 2.647653 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13234 0.85929 0.94743 0.90269 0.98195 1.13098 1.32439 0.18027 0.32627 0.46798 1.13228 0.85939 0.94302 0.89311 0.98489 1.14616 1.31904 0.17079 0.33568 0.48081 1.17439 0.81405 0.77590 0.27880 0.76980 0.95903 0.83474 -0.05824 -0.09729 0.20121 1.17441 0.81404 0.77596 0.29123 0.77000 0.95780 0.82944 -0.04793 -0.09179 0.20258 1.17432 0.81407 0.74845 0.55628 0.92136 0.93279 0.78445 0.05908 0.15077 0.23850 1.17428 0.81415 0.74675 0.50361 0.93321 0.91886 0.80628 0.04645 0.10631 0.28658 1.17429 0.81415 0.74747 0.50361 0.93242 0.92041 0.80309 0.05084 0.10277 0.28392 1.17432 0.81406 0.74820 0.55229 0.92049 0.93269 0.78514 0.06104 0.14033 0.24037 1.17433 0.81418 0.74747 0.65123 0.81255 0.83295 0.98749 0.07097 0.09838 0.19207 1.17432 0.81428 0.75115 0.67889 0.84764 0.83399 0.97156 0.15804 0.12763 0.18386 1.17451 0.81382 0.76127 0.22354 0.93355 0.83658 0.79844 -0.02572 0.11415 0.15510 1.17451 0.81400 0.74630 0.52043 0.96077 0.81343 0.81023 0.17443 0.21837 0.23722 0.51349 0.23006 0.52046 0.23044 0.51880 0.23401 0.51381 0.23156 0.50762 0.26098 0.50762 0.26097 0.51739 0.26180 0.51448 0.24277 0.51737 0.26179 0.51735 0.19399 -0.5963 -0.0176 -0.0053 0.5966 -55.7877 -64.4330 -73.4850 -8.5985 -0.1639 0.1325 8.7808 0.1356 -8.9164 -8.5985 -0.1639 0.1325 15.6498 -6.5514 -14.4639 1.4965 37.4423 -3.3079 2.1283 -2.6029 -4.2049 -0.6782 -2883.3860 -368.4574 -92.0326 74.1919 4.7523 27.6908 -1.7131 5.2651 -2.5746 -657.9144 -655.4453 -88.2124 2.2832 1.8564 0.7632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,11,7,8,5,6,9,4,3,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3/rA:22OOC3C3C3C3C3C3CCC2C2HHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s11;s5;s6;s7;s8;s9;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.647298 0.000000 1.413392 4.235852 0.000000 4.241117 1.407656 2.831362 0.000000 2.386191 3.768362 1.413193 2.446976 0.000000 2.512919 3.696342 1.419144 2.451930 2.450289 0.000000 3.697032 2.504932 2.450413 1.419336 1.409337 2.833436 0.000000 3.775099 2.386681 2.446038 1.413759 2.819577 1.409657 2.449713 0.000000 1.477363 6.488307 2.453566 5.132199 3.727093 2.883638 4.902905 4.292673 0.000000 6.494967 1.463168 5.134238 2.451646 4.299422 4.902165 2.890864 3.722974 7.530841 0.000000 2.392711 7.870242 3.697328 6.487991 4.776030 4.332177 6.081714 5.736681 1.465128 8.831544 0.000000 3.486762 9.064126 4.854919 7.672029 5.823167 5.560327 7.176392 6.962331 2.696000 9.977954 1.231412 0.000000 2.557915 4.679257 2.162112 3.446126 1.094303 3.433190 2.183705 3.913696 4.029826 4.973487 4.790497 5.680692 0.000000 2.814432 4.545443 2.200434 3.431770 3.452836 1.093948 3.927093 2.158896 2.587155 5.850126 4.033019 5.250828 4.349695 0.000000 4.548753 2.797980 3.433104 2.195716 2.162681 3.927174 1.093899 3.449587 5.855831 2.591378 6.938408 7.969705 2.501826 5.020924 0.000000 4.686380 2.563302 3.444933 2.162756 3.913696 2.183189 3.433025 1.094288 4.963467 4.022649 6.428548 7.659394 5.007892 2.494651 4.345856 0.000000 2.127264 6.421293 2.735968 5.132137 4.055209 2.819243 5.086307 4.164008 1.110568 7.545107 2.120610 3.241102 4.494722 2.333770 6.082310 4.705133 0.000000 2.127186 6.419961 2.735172 5.130818 4.054206 2.818344 5.085070 4.162843 1.110566 7.543452 2.120665 3.241185 4.493893 2.333253 6.081072 4.704024 1.800993 0.000000 6.480562 2.133980 5.186532 2.776626 4.223193 5.133346 2.876786 4.092499 7.599192 1.108111 8.835507 9.943545 4.766462 6.123665 2.384508 4.520703 7.560549 7.771477 0.000000 7.501426 2.047673 6.115814 3.330261 5.367330 5.726861 3.964445 4.434240 8.462021 1.100057 9.803167 10.970682 6.070317 6.593080 3.685040 4.493902 8.420045 8.418248 1.804515 0.000000 6.479413 2.134078 5.185466 2.775932 4.222272 5.132310 2.876082 4.091634 7.597741 1.108116 8.833844 9.941756 4.765609 6.122579 2.384262 4.519951 7.771687 7.557423 1.809681 1.804529 0.000000 4.496601 10.111238 5.886986 8.713690 6.782865 6.632986 8.159247 8.032963 3.771264 10.989877 2.306667 1.075298 6.541753 6.319923 8.905817 8.734580 4.271610 4.271704 10.927828 11.996927 10.925953 0.000000 4.2393602 0.3489721 0.3237877 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3888 LenP2D= 13507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.39D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.525421704787 -536.591289531430 -0.065867826643 -536.676683194885 -0.085393663455 -536.541943865687 0.134739329199 -536.677195465087 -0.135251599400 -536.692973284711 -0.015777819624 -536.693032443337 -0.000059158626 -536.693037420651 -0.000004977314 -536.693038748264 -0.000001327614 -536.692987333977 0.000051414288 -536.692987487879 -0.000000153902 -536.692987462566 0.000000025312 -536.692987526216 -0.000000063649 -536.692987534059 -0.000000007843 -536.692987534470 -0.000000000411 -536.692987534479 -0.000000000010 -536.692987534483 -0.000000000004 -536.692987534 17 5.346657270035e+02 -2.498836528686e+03 8.040544738822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34603876e-01 -6.94396317e-03 -2.10151941e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011110017 0.005006930 0.000029329 -0.008793450 -0.005922566 -0.000078157 -0.001637356 0.013459038 0.000180791 -0.001438573 -0.013578242 -0.000126227 0.000821461 -0.001365449 -0.000025567 0.004721477 -0.004691820 -0.000075961 -0.005989693 0.004387391 0.000050833 0.000952129 0.000845726 0.000016704 -0.010700587 0.000859544 0.000030018 -0.006244666 -0.012723708 -0.000062947 -0.027427832 -0.022544387 -0.000210457 0.017080619 0.006827249 0.000040323 0.002531881 0.001781998 0.000013578 0.003641319 -0.004644355 -0.000064524 -0.003368709 0.004173671 0.000064134 -0.002748228 -0.001963010 -0.000015721 0.002643232 -0.003534359 -0.002205999 0.002649954 -0.003584352 0.002111036 -0.001517923 0.007798443 0.005544071 -0.005453829 0.006498396 0.000079494 -0.001499059 0.007900787 -0.005401596 0.030667818 0.015013076 0.000106844 0.030667818 0.007985566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -536.702292906084 -536.702326493063 -0.000033586979 -536.702320671083 0.000005821980 -536.702327757233 -0.000007086149 -536.702240294189 0.000087463043 -536.702240140651 0.000000153539 -536.702240447362 -0.000000306711 -536.702240465535 -0.000000018174 -536.702240499187 -0.000000033651 -536.702240499683 -0.000000000496 -536.702240499694 -0.000000000011 -536.702240499702 -0.000000000008 -536.702240500 12 5.340001986867e+02 -2.479412174626e+03 7.947108639953e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 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 -18.792889 -18.788767 -9.984700 -9.960959 -9.960077 -9.949651 -9.924651 -9.915858 -9.911329 -9.909647 -9.906308 -9.906083 -0.967809 -0.963772 -0.776554 -0.722626 -0.685235 -0.677525 -0.649824 -0.618449 -0.561488 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22.375020 22.513336 22.523631 22.572677 22.594794 22.619435 22.700194 22.749293 22.775016 41.546527 41.576803 29.116133 29.116636 15.958974 15.956978 15.957232 15.958416 15.951410 15.956052 15.955104 15.955131 15.954519 15.954628 2.513587 2.537533 1.578686 1.718068 1.637661 1.762227 1.716581 1.760347 1.460710 1.695224 1.264068 1.378832 1.763013 1.349532 1.089340 1.437345 1.151952 1.292585 1.240401 1.538188 1.478526 1.088662 1.579044 1.551308 2.199914 2.045586 1.227776 1.494224 1.624757 1.140215 1.892994 1.365542 1.640264 1.754561 1.351182 1.881907 1.639773 1.371509 1.241994 1.334945 1.851184 1.504665 1.308918 1.675116 1.244390 1.842614 1.189620 1.914851 1.645119 1.276350 1.319085 1.071074 1.815857 1.110094 1.461654 1.034799 1.772931 1.525940 1.276935 1.446544 1.486437 1.975889 1.679303 1.308549 1.333142 1.418657 1.890869 2.000121 1.517743 1.997149 1.526688 1.235017 1.521721 2.085234 2.144445 2.077882 2.192997 1.501719 2.184180 2.072928 1.406934 1.797191 2.383247 2.958860 2.854870 1.888156 1.906496 2.537050 2.473133 2.777870 2.533268 2.755826 3.230143 2.933571 2.962584 2.789945 2.906048 2.955761 2.983660 2.844154 3.004170 3.047146 2.495844 2.685703 2.553726 2.755194 2.932237 2.888804 2.621512 2.758121 3.062467 3.016884 2.838166 3.000273 5.345261 5.427423 57.407365 57.377795 57.390552 57.406378 57.408338 57.377280 57.392111 57.397489 57.435013 57.385507 105.843433 105.839524 5.340001986867D+02 PT644.900S 2018-02-22T14:53:18.000+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 O O C C C C C C C C C C H H H H H H H H H H -0.253579 -0.265165 0.347605 0.324253 -0.380076 -0.336469 -0.332962 -0.368936 -0.381625 -0.541374 0.214766 -0.469674 0.256447 0.249101 0.247196 0.254625 0.231398 0.231413 0.220809 0.242753 0.220831 0.288663 0.00000 -9.94965 -9.92465 -9.91586 -9.91133 -9.90965 -9.90631 -9.90608 -0.96781 -0.96377 -0.77655 -0.72263 -0.68523 -0.67753 -0.64982 -0.61845 -0.56149 -0.53263 -0.49183 -0.48973 -0.46628 -0.44638 -0.43403 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13238 0.85928 0.94924 0.91231 0.96810 1.12170 1.32543 0.19448 0.32713 0.47111 1.13233 0.85937 0.94483 0.90248 0.97212 1.13815 1.31874 0.18089 0.33828 0.48316 1.17443 0.81408 0.77357 0.30496 0.76073 0.94873 0.82962 -0.05730 -0.09577 0.20518 1.17445 0.81407 0.77395 0.31266 0.76326 0.94810 0.82358 -0.04693 -0.09008 0.20512 1.17434 0.81409 0.74793 0.56422 0.91131 0.93250 0.78235 0.05484 0.14811 0.24287 1.17432 0.81417 0.74696 0.51885 0.92376 0.91217 0.79991 0.04896 0.09262 0.28871 1.17433 0.81416 0.74763 0.51853 0.92273 0.91411 0.79689 0.05613 0.09267 0.28624 1.17434 0.81409 0.74772 0.56033 0.91062 0.93163 0.78322 0.05625 0.13890 0.24482 1.17434 0.81422 0.74497 0.64966 0.80997 0.82375 0.98689 0.07437 0.10554 0.18003 1.17435 0.81432 0.74791 0.68606 0.84766 0.82401 0.96308 0.16111 0.13091 0.18825 1.17454 0.81389 0.76099 0.25980 0.93021 0.81977 0.78918 -0.05349 0.13962 0.17147 1.17455 0.81407 0.74470 0.55621 0.95668 0.78111 0.80691 0.15774 0.22364 0.24348 0.51142 0.23811 0.51698 0.23931 0.51554 0.24222 0.51156 0.23986 0.50743 0.25869 0.50742 0.25869 0.51174 0.26898 0.51316 0.24289 0.51173 0.26899 0.49776 0.22481 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 O O C C C C C C C C C C H H H H H H H H H H -0.261149 -0.270341 0.341772 0.321822 -0.372568 -0.320449 -0.323424 -0.361913 -0.363725 -0.537667 0.194025 -0.459098 0.250475 0.243716 0.242242 0.248582 0.233887 0.233885 0.219278 0.243947 0.219276 0.277425 0.00000 -2.56441498e-01 -1.77075480e-02 -6.97718052e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6518 -0.0450 -0.0018 0.6534 -53.9969 -65.3861 -74.1252 -9.8386 -0.2055 0.1234 10.5059 -0.8833 -9.6225 -9.8386 -0.2055 0.1234 22.7658 -7.1098 -14.5384 -2.1759 37.1069 -3.1863 1.2946 -2.7786 -4.2513 -0.7896 -2867.8110 -362.4514 -93.2348 43.0392 3.8493 29.4210 -1.7159 5.3170 -2.6047 -708.9551 -695.2957 -87.6919 2.0957 1.6570 3.5145 0 -536.7022405 6.469E-9 1.722E-4 7.8108507,-0.6567395,-7.1541111,-7.3147538,-0.1527896,0.0917153 C01 [X(C10H10O2)] -0.2564415 -0.0177075 -0.0006977 @ 0.000443820 -0.000199641 0.000000381 -0.000060267 0.000071363 -0.000024334 -0.000523725 -0.000283962 -0.000005104 0.000155943 0.000264397 0.000020085 0.000297611 -0.000028229 0.000000176 0.000489872 0.000089245 -0.000001933 -0.000439397 -0.000095573 -0.000004656 -0.000194602 0.000019307 0.000002132 -0.000426215 0.000332079 0.000001850 0.000108343 -0.000066971 0.000014530 0.000488264 0.000065585 -0.000001699 -0.000074301 0.000016372 0.000000403 -0.000077354 -0.000041159 0.000000556 0.000006335 0.000014940 0.000001117 0.000012746 -0.000000593 -0.000000186 0.000066891 0.000043475 0.000000115 0.000021114 -0.000057673 -0.000007836 0.000022425 -0.000056680 0.000005423 -0.000014844 -0.000009348 -0.000070166 -0.000003998 0.000048595 0.000001942 -0.000018464 -0.000013085 0.000067902 -0.000280196 -0.000112445 -0.000000698 152.1058 AuxInfo=1/0/N:12,10,11,7,8,5,6,9,4,3,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3/rA:22OOC3C3C3C3C3C3CCC2C2HHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s11;s5;s6;s7;s8;s9;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000257950 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,10,11,7,8,5,6,9,4,3,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3/rA:22OOC3C3C3C3C3C3CCC2C2HHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s11;s5;s6;s7;s8;s9;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13790.inp" -scrdir="/scratch/" chk=000257950-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000528 0.000178 0.007509 0.001832 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.773079e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 613.9988860607 140 328 140 43 43 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 22 22 22 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 0 152.1058 AuxInfo=1/0/N:12,10,11,7,8,5,6,9,4,3,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3/rA:22OOC3C3C3C3C3C3CCC2C2HHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s11;s5;s6;s7;s8;s9;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.647298 0.000000 1.413391 4.235852 0.000000 4.241117 1.407656 2.831362 0.000000 2.386191 3.768362 1.413194 2.446976 0.000000 2.512919 3.696342 1.419144 2.451930 2.450289 0.000000 3.697032 2.504931 2.450414 1.419337 1.409337 2.833436 0.000000 3.775099 2.386681 2.446038 1.413759 2.819576 1.409656 2.449713 0.000000 1.477363 6.488307 2.453565 5.132199 3.727093 2.883638 4.902905 4.292673 0.000000 6.494966 1.463167 5.134238 2.451646 4.299421 4.902164 2.890863 3.722974 7.530840 0.000000 2.392711 7.870241 3.697327 6.487991 4.776030 4.332176 6.081714 5.736680 1.465128 8.831544 0.000000 3.486762 9.064126 4.854919 7.672029 5.823167 5.560328 7.176392 6.962331 2.696000 9.977954 1.231413 0.000000 2.557915 4.679257 2.162113 3.446127 1.094304 3.433191 2.183705 3.913696 4.029826 4.973487 4.790497 5.680693 0.000000 2.814432 4.545443 2.200434 3.431770 3.452835 1.093947 3.927093 2.158896 2.587155 5.850126 4.033018 5.250828 4.349695 0.000000 4.548752 2.797980 3.433104 2.195716 2.162681 3.927174 1.093898 3.449587 5.855831 2.591378 6.938408 7.969705 2.501825 5.020924 0.000000 4.686380 2.563302 3.444933 2.162755 3.913695 2.183188 3.433025 1.094288 4.963468 4.022649 6.428547 7.659395 5.007892 2.494652 4.345855 0.000000 2.127264 6.421293 2.735966 5.132136 4.055208 2.819243 5.086307 4.164007 1.110568 7.545107 2.120611 3.241103 4.494722 2.333769 6.082310 4.705132 0.000000 2.127186 6.419961 2.735171 5.130818 4.054206 2.818344 5.085071 4.162843 1.110566 7.543452 2.120664 3.241185 4.493894 2.333252 6.081072 4.704024 1.800992 0.000000 6.480562 2.133980 5.186533 2.776627 4.223194 5.133346 2.876786 4.092500 7.599193 1.108111 8.835507 9.943546 4.766463 6.123665 2.384509 4.520702 7.560549 7.771477 0.000000 7.501426 2.047672 6.115814 3.330261 5.367329 5.726860 3.964444 4.434239 8.462021 1.100057 9.803167 10.970681 6.070316 6.593080 3.685040 4.493901 8.420044 8.418247 1.804514 0.000000 6.479412 2.134077 5.185466 2.775931 4.222271 5.132310 2.876081 4.091634 7.597740 1.108116 8.833843 9.941756 4.765609 6.122579 2.384261 4.519950 7.771687 7.557423 1.809682 1.804528 0.000000 4.496601 10.111238 5.886985 8.713690 6.782865 6.632987 8.159248 8.032963 3.771264 10.989877 2.306668 1.075298 6.541753 6.319923 8.905817 8.734581 4.271611 4.271704 10.927829 11.996926 10.925953 0.000000 C10H10O2 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 0 152.1058 AuxInfo=1/0/N:12,10,11,7,8,5,6,9,4,3,2,1/E:(4,5)(6,7)/CRV:1.2,3.2,4.3,5.3,6.3,7.3,9.3,10.3/rA:22OOC3C3C3C3C3C3CCC2C2HHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s1;s2;s9;s11;s5;s6;s7;s8;s9;s9;s10;s10;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 4.2393609 0.3489721 0.3237877 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= 4278 NPrTT= 22018 LenC2= 3888 LenP2D= 13507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.39D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -536.548641983682 -536.607197172249 -0.058555188567 -536.686569727066 -0.079372554817 -536.548356512428 0.138213214638 -536.686043018274 -0.137686505846 -536.702275421861 -0.016232403588 -536.702322863333 -0.000047441471 -536.702327385375 -0.000004522042 -536.702328608989 -0.000001223614 -536.702235435339 0.000093173650 -536.702235521135 -0.000000085796 -536.702235525516 -0.000000004381 -536.702235570539 -0.000000045023 -536.702235575949 -0.000000005410 -536.702235576580 -0.000000000631 -536.702235576600 -0.000000000020 -536.702235576617 -0.000000000017 -536.702235577 17 5.340002085895e+02 -2.479412201444e+03 7.947108712175e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121546. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 3.38D+02 1.21D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 1.33D+02 2.02D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 9.98D-01 1.46D-01. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 4.10D-04 3.09D-03. 47 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 6.94D-08 2.70D-05. 8 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 4.75D-12 2.93D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 7.28D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 321 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.349 -4.642 99.495 0.000 0.000 54.501 320.364 -25.872 207.685 -0.002 0.004 79.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT618.500S 2018-02-22T14:55:55.000+01:00 -18.79289 -18.78877 -9.98470 -9.96096 -9.96008 -9.94965 -9.92465 -9.91586 -9.91133 -9.90965 -9.90631 -9.90608 -0.96781 -0.96377 -0.77655 -0.72263 -0.68524 -0.67752 -0.64982 -0.61845 -0.56149 -0.53263 -0.49183 -0.48973 -0.46628 -0.44638 -0.43403 -0.41845 -0.41046 -0.40451 -0.38077 -0.36894 -0.36664 -0.34560 -0.32622 -0.30479 -0.29186 -0.27786 -0.25578 -0.25148 -0.24052 -0.23010 -0.17552 -0.04151 -0.02592 -0.01669 0.00389 0.04520 0.07562 0.08791 0.09157 0.09519 0.10708 0.11301 0.13565 0.14948 0.15653 0.16338 0.16906 0.17458 0.18197 0.18269 0.19352 0.20895 0.21426 0.23190 0.23817 0.25236 0.26885 0.27360 0.28478 0.29050 0.29602 0.29861 0.32986 0.33417 0.33646 0.34908 0.36284 0.37945 0.38376 0.38782 0.40127 0.40447 0.42110 0.42131 0.42918 0.44300 0.45895 0.47108 0.48761 0.49016 0.51029 0.55077 0.58416 0.62219 0.63534 0.65536 0.66537 0.72479 0.77786 0.78219 0.81854 0.82028 0.82567 0.86041 0.88556 0.90027 0.92238 0.92995 0.94946 0.98562 1.01356 1.04176 1.04440 1.04734 1.05945 1.09235 1.12856 1.14633 1.19745 1.24864 1.29781 1.32479 1.34274 1.47586 1.75276 1.82675 22.26551 22.37502 22.51333 22.52363 22.57268 22.59479 22.61944 22.70019 22.74929 22.77502 41.54653 41.57680 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 O O C C C C C C C C C C H H H H H H H H H H -0.261142 -0.270330 0.341804 0.321824 -0.372571 -0.320459 -0.323413 -0.361922 -0.363771 -0.537713 0.194033 -0.459096 0.250475 0.243711 0.242238 0.248584 0.233896 0.233896 0.219292 0.243952 0.219288 0.277424 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 C C C C C C C C C C -0.261142 -0.270330 0.341804 0.321824 -0.122096 -0.076748 -0.081175 -0.113338 0.104021 0.144820 0.194033 -0.181673 0.00000 -2.56087195e-01 2.22603080e-02 1.11882754e-03 1.92349118e+02 -4.64156650e+00 9.94947847e+01 -4.07390642e-04 2.96870162e-04 5.45007995e+01 -12.8771 -12.6564 -0.0007 0.0004 0.0006 5.8861 33.1031 80.2946 89.0451 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 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 33.0916 80.2662 89.0277 111.1081 154.4279 195.5238 227.1898 234.3580 326.1970 349.7987 363.1315 417.5461 421.9453 482.5115 513.4010 550.6285 629.8112 637.9763 683.1728 711.7700 716.4377 795.6947 811.4862 816.3591 922.4703 936.0870 938.7586 987.9378 993.0130 994.9705 996.8026 1110.9936 1113.0702 1156.4547 1169.7068 1193.7174 1201.5846 1238.3971 1299.9996 1348.1075 1377.6515 1421.8883 1435.3405 1464.9742 1465.8440 1472.4895 1495.7762 1583.5287 1629.1091 2158.2302 2941.1339 2953.1349 2991.9146 3038.7469 3121.4833 3149.3354 3151.7051 3169.5635 3173.4140 3424.0448 5.1679 3.2910 4.5263 2.8027 4.3792 4.5683 3.7872 1.1806 3.1482 6.1464 5.8042 3.0351 4.9480 5.0874 2.3288 5.5896 6.9376 1.2289 1.2649 3.6005 6.2662 1.2557 6.8201 1.6872 1.3762 7.3275 1.3424 6.7655 3.9041 1.5949 2.8802 1.2601 1.3112 1.3416 1.1965 2.9274 1.0531 5.0253 1.2902 1.4849 4.2944 3.4046 1.2087 1.0505 1.1254 1.0760 2.2240 7.2008 6.7540 6.0029 1.0542 1.0333 1.1048 1.1038 1.0988 1.0873 1.0875 1.0963 1.0968 1.1613 0.0033 0.0125 0.0211 0.0204 0.0615 0.1029 0.1152 0.0382 0.1974 0.4431 0.4509 0.3118 0.5190 0.6979 0.3617 0.9985 1.6214 0.2947 0.3478 1.0747 1.8950 0.4684 2.6461 0.6625 0.6900 3.7830 0.6970 3.8905 2.2682 0.9303 1.6861 0.9164 0.9571 1.0571 0.9646 2.4578 0.8958 4.5408 1.2847 1.5900 4.8021 4.0555 1.4672 1.3284 1.4247 1.3745 2.9316 10.6386 10.5612 16.4743 5.3728 5.3091 5.8270 6.0053 6.3081 6.3537 6.3645 6.4889 6.5076 8.0217 1.7447 5.3446 1.2265 2.0618 8.4751 2.7796 1.1684 0.9809 6.9158 1.7450 1.0677 0.1715 7.1755 1.6409 20.5871 4.6699 0.0637 76.2997 57.6681 0.0166 37.0887 1.7623 1.4379 97.7800 0.1020 48.4679 1.3309 31.8402 106.2760 0.6689 35.3480 0.1815 17.3460 0.9404 1.6172 489.0523 0.2265 6.2299 0.7215 31.9817 50.6187 2.8947 18.5663 13.1076 46.5133 64.6454 233.4215 0.2509 0.0933 1.3008 35.7684 70.3425 24.8983 53.6808 27.1328 20.5936 5.1352 14.9858 0.4050 67.4085 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.24 0.00 0.00 -0.11 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 -0.26 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 0.00 0.19 0.00 0.00 0.18 0.00 0.00 0.04 0.00 0.00 0.02 -0.14 -0.05 0.03 0.14 0.05 0.03 0.12 0.01 -0.25 0.00 0.00 -0.38 -0.12 -0.01 -0.25 0.00 0.00 -0.48 0.00 0.00 -0.11 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 -0.18 0.00 0.00 -0.25 0.00 0.00 -0.03 0.00 0.00 0.13 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 0.20 0.00 0.00 0.06 0.05 -0.10 -0.26 -0.05 0.10 -0.26 0.21 0.16 -0.34 0.00 0.00 -0.39 -0.21 -0.16 -0.34 0.00 0.00 0.26 0.01 0.17 0.00 -0.04 -0.10 0.00 0.01 0.15 0.00 -0.01 0.00 0.00 0.06 0.10 0.00 -0.05 0.13 0.00 0.06 0.03 0.00 -0.07 0.05 0.00 0.07 0.11 0.00 0.05 -0.18 0.00 0.00 -0.07 0.00 -0.11 -0.37 0.00 0.12 0.13 0.00 -0.09 0.15 0.00 0.10 -0.01 0.00 -0.12 0.03 0.00 0.12 0.12 0.00 0.12 0.12 0.00 0.11 -0.17 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