Gaussian 09 GINC-KIMIK2066 CBGUSER 000069872 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s3;s4;s9;s10s11;s5;s6;s9;s10;s11;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32471.inp" -scrdir="/scratch/" chk=000069872.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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 R23 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 9 9 10 10 11 11 12 7 19 20 8 21 22 4 5 9 6 10 7 13 8 14 8 11 15 12 16 12 17 18 1.4132 1.0094 1.0117 1.4132 1.0093 1.0117 1.4153 1.4046 1.4043 1.4044 1.4044 1.3951 1.089 1.3951 1.089 1.3917 1.3951 1.0881 1.3952 1.0881 1.3917 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 19 8 8 21 4 4 5 3 3 6 3 3 7 4 4 8 1 1 5 2 2 6 3 3 11 4 4 12 9 9 12 10 10 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 20 21 22 22 5 9 9 6 10 10 7 13 13 8 14 14 5 8 8 6 7 7 11 15 15 12 16 16 12 17 17 11 18 18 121.1378 119.5725 119.2895 121.14 119.578 119.2812 119.2733 119.2757 121.4509 119.2773 119.2773 121.4454 120.6716 119.7416 119.5869 120.6767 119.7403 119.583 119.0187 120.9303 120.051 119.0278 120.9221 120.0501 120.6804 120.5502 118.7695 120.6753 120.5517 118.773 120.048 119.9469 120.0051 120.0433 119.946 120.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 19 19 20 20 21 21 22 22 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 13 13 4 4 14 14 1 1 5 5 3 3 15 15 4 4 16 16 9 9 17 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 5 8 5 8 6 7 6 7 6 10 6 10 7 13 7 13 11 15 11 15 8 14 8 14 12 16 12 16 1 8 1 8 2 7 2 7 2 6 2 6 12 17 12 17 11 18 11 18 10 18 10 18 179.9305 -0.079 0.0453 -179.9643 179.8453 -0.2158 0.1608 -179.9003 0.0089 180.0 180.0 -0.0089 -0.0044 179.9921 -179.9952 0.0013 0.0092 -179.9921 -179.9999 -0.0012 -0.0092 179.986 179.9999 -0.0048 0.0044 -179.9983 179.9952 -0.0074 179.9904 -0.0001 -0.0061 -179.9966 179.9443 0.0048 -0.051 -179.9905 0.0713 -179.9904 -179.9384 0.0 -0.0048 179.9926 179.9965 -0.0062 0.0001 -179.9999 -179.9973 0.0028 0.0 -180.0 -179.9973 0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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= 4066 LenP2D= 14531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.42D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01470 0.01517 0.01517 0.01517 0.01954 0.01964 0.01983 0.01997 0.02002 0.02086 0.02089 0.02092 0.02092 0.02093 0.02103 0.02164 0.02169 0.02170 0.02181 0.12785 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16068 0.16142 0.22000 0.22403 0.22853 0.23892 0.24552 0.25000 0.25000 0.27050 0.34917 0.34924 0.35036 0.35037 0.35262 0.35289 0.38199 0.40967 0.41247 0.41867 0.43498 0.43953 0.44655 0.45292 0.45692 0.45716 0.45762 0.45784 0.45806 0.46080 0.46588 0.48990 0.51873 RFO step: Lambda=-1.62885305D-06. 1 2 3 0.00166215 0.00000291 0.00000000 0.00000294 0.00000063 0.00000063 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.65290 1.91339 1.91908 2.65290 1.91340 1.91908 2.73982 2.70074 2.70887 2.70074 2.70887 2.64951 2.07560 2.64951 2.07560 2.74963 2.64332 2.07367 2.64332 2.07367 2.70424 2.07111 2.07111 2.15687 2.08246 2.04383 2.15687 2.08246 2.04383 2.07019 2.07546 2.13754 2.07018 2.07546 2.13754 2.13436 2.07182 2.07701 2.13436 2.07181 2.07701 2.10298 2.10156 2.07864 2.10298 2.10156 2.07864 2.11075 2.07469 2.09774 2.11075 2.07469 2.09774 2.09698 2.09707 2.08914 2.09698 2.09707 2.08913 3.13463 -0.00688 -0.00030 3.14139 3.13317 -0.00857 0.00031 -3.14142 -0.00062 3.14134 3.14131 0.00009 0.00015 -3.14088 3.14139 0.00035 -0.00006 3.14149 -3.14129 0.00026 0.00020 -3.14090 3.14141 0.00031 -0.00006 3.14150 -3.14126 0.00029 -3.14077 0.00074 0.00027 -3.14142 -3.14105 0.00068 0.00005 -3.14140 -0.00109 3.14036 3.14059 -0.00114 -0.00001 3.14158 -3.14156 0.00003 -0.00001 3.14158 -3.14157 0.00003 0.00004 -3.14155 -3.14155 0.00004 0.00019 0.00014 -0.00005 0.00019 0.00014 -0.00005 -0.00034 0.00018 -0.00002 0.00018 -0.00002 0.00016 -0.00009 0.00016 -0.00009 -0.00023 0.00016 -0.00005 0.00016 -0.00005 -0.00009 -0.00006 -0.00006 -0.00010 0.00008 0.00001 -0.00010 0.00008 0.00001 0.00002 0.00007 -0.00010 0.00002 0.00007 -0.00010 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00027 -0.00027 0.00000 0.00027 -0.00027 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00008 -0.00006 -0.00002 0.00008 -0.00006 -0.00008 -0.00008 -0.00001 -0.00001 -0.00008 -0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00005 -0.00003 0.00016 0.00005 -0.00003 0.00016 0.00007 0.00003 0.00007 0.00003 0.00022 -0.00003 0.00022 -0.00003 -0.00043 0.00014 0.00000 0.00014 0.00000 -0.00002 0.00003 0.00003 -0.00020 -0.00011 0.00031 -0.00020 -0.00011 0.00031 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00011 -0.00003 -0.00008 0.00011 -0.00003 -0.00004 -0.00005 0.00009 -0.00004 -0.00005 0.00009 -0.00002 0.00021 -0.00019 -0.00002 0.00021 -0.00019 0.00002 -0.00016 0.00015 0.00002 -0.00016 0.00015 0.00019 0.00019 0.00003 0.00002 0.00018 0.00018 0.00005 0.00005 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00018 -0.00005 0.00018 0.00018 -0.00005 -0.00107 0.00027 -0.00008 0.00027 -0.00008 -0.00003 -0.00020 -0.00003 -0.00020 0.00037 0.00010 -0.00014 0.00011 -0.00014 -0.00011 -0.00020 -0.00020 -0.00020 0.00069 -0.00052 -0.00020 0.00069 -0.00052 0.00012 0.00022 -0.00033 0.00012 0.00022 -0.00033 0.00001 -0.00022 0.00021 0.00002 -0.00022 0.00021 0.00099 -0.00086 -0.00013 0.00099 -0.00086 -0.00013 -0.00019 -0.00009 0.00028 -0.00019 -0.00009 0.00028 -0.00003 0.00069 -0.00066 -0.00003 0.00069 -0.00066 -0.00524 -0.00529 -0.00041 -0.00046 -0.00509 -0.00508 -0.00064 -0.00063 -0.00049 -0.00023 -0.00023 0.00004 0.00015 0.00054 -0.00012 0.00027 -0.00002 -0.00005 0.00025 0.00022 0.00015 0.00057 -0.00013 0.00029 -0.00002 -0.00005 0.00025 0.00023 0.00048 0.00053 0.00008 0.00014 0.00053 0.00053 0.00011 0.00011 -0.00082 -0.00081 -0.00087 -0.00087 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00033 0.00023 -0.00009 0.00034 0.00023 -0.00009 -0.00091 0.00035 -0.00006 0.00034 -0.00006 0.00019 -0.00023 0.00019 -0.00023 -0.00006 0.00024 -0.00014 0.00025 -0.00014 -0.00014 -0.00017 -0.00017 -0.00041 0.00058 -0.00020 -0.00041 0.00058 -0.00021 0.00011 0.00022 -0.00032 0.00011 0.00022 -0.00032 -0.00006 -0.00011 0.00018 -0.00006 -0.00011 0.00017 0.00095 -0.00091 -0.00004 0.00095 -0.00091 -0.00004 -0.00021 0.00011 0.00009 -0.00021 0.00011 0.00009 -0.00001 0.00052 -0.00051 -0.00001 0.00052 -0.00051 -0.00505 -0.00510 -0.00038 -0.00044 -0.00491 -0.00490 -0.00059 -0.00059 -0.00047 -0.00022 -0.00022 0.00004 0.00014 0.00052 -0.00012 0.00026 -0.00002 -0.00005 0.00024 0.00022 0.00015 0.00055 -0.00012 0.00028 -0.00002 -0.00005 0.00024 0.00022 0.00045 0.00051 0.00007 0.00013 0.00051 0.00051 0.00011 0.00011 -0.00078 -0.00077 -0.00083 -0.00083 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 2.65323 1.91362 1.91899 2.65324 1.91362 1.91899 2.73890 2.70109 2.70881 2.70109 2.70881 2.64970 2.07537 2.64970 2.07537 2.74957 2.64357 2.07353 2.64357 2.07353 2.70410 2.07094 2.07094 2.15647 2.08304 2.04363 2.15646 2.08304 2.04362 2.07029 2.07568 2.13722 2.07029 2.07568 2.13722 2.13429 2.07170 2.07719 2.13429 2.07170 2.07719 2.10393 2.10065 2.07860 2.10393 2.10065 2.07860 2.11054 2.07481 2.09784 2.11054 2.07481 2.09784 2.09697 2.09759 2.08862 2.09697 2.09760 2.08862 3.12958 -0.01198 -0.00068 3.14095 3.12826 -0.01347 -0.00028 3.14117 -0.00110 3.14112 3.14109 0.00013 0.00030 -3.14036 3.14127 0.00061 -0.00008 3.14145 -3.14105 0.00048 0.00035 -3.14036 3.14129 0.00059 -0.00008 3.14145 -3.14102 0.00051 -3.14031 0.00124 0.00034 -3.14129 -3.14054 0.00119 0.00016 -3.14129 -0.00187 3.13959 3.13976 -0.00197 -0.00002 3.14157 -3.14154 0.00005 -0.00002 3.14158 -3.14155 0.00005 0.00007 -3.14153 -3.14153 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000344 0.000090 0.009736 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.993855e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 9 9 10 10 11 11 12 7 19 20 8 21 22 4 5 9 6 10 7 13 8 14 8 11 15 12 16 12 17 18 1.4039 1.0125 1.0155 1.4039 1.0125 1.0155 1.4498 1.4292 1.4335 1.4292 1.4335 1.4021 1.0984 1.4021 1.0984 1.455 1.3988 1.0973 1.3988 1.0973 1.431 1.096 1.096 -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 = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 7 19 8 8 21 4 4 5 3 3 6 3 3 7 4 4 8 1 1 5 2 2 6 3 3 11 4 4 12 9 9 12 10 10 11 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 20 20 21 22 22 5 9 9 6 10 10 7 13 13 8 14 14 5 8 8 6 7 7 11 15 15 12 16 16 12 17 17 11 18 18 123.5798 119.3163 117.1029 123.5794 119.3161 117.1026 118.6129 118.9152 122.4719 118.6128 118.9152 122.4721 122.2897 118.7063 119.004 122.2897 118.7062 119.0042 120.492 120.4106 119.0975 120.4918 120.4107 119.0974 120.9369 118.8712 120.1919 120.937 118.8712 120.1919 120.1479 120.1534 119.6987 120.1479 120.1535 119.6986 -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 = 0.0001|-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 = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D46 D47 D48 D49 D50 D51 19 19 20 20 21 21 22 22 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 13 13 4 4 14 14 1 1 5 5 3 3 15 15 4 4 16 16 9 9 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 5 8 5 8 6 7 6 7 6 10 6 10 7 13 7 13 11 15 11 15 8 14 8 14 12 16 12 16 1 8 1 8 2 7 2 7 2 6 2 6 12 17 12 17 11 18 11 18 10 18 10 179.6008 -0.3939 -0.0169 179.9883 179.5173 -0.491 0.018 180.0097 -0.0358 179.9854 179.984 0.0052 0.0087 -179.9594 179.9881 0.0201 -0.0034 179.9944 -179.9828 0.015 0.0116 -179.9605 179.9897 0.0176 -0.0032 179.9948 -179.9812 0.0168 -179.9527 0.0421 0.0153 -179.9899 -179.9691 0.0392 0.003 -179.9888 -0.0625 179.9293 179.9426 -0.0656 -0.0005 179.9995 -179.9982 0.0017 -0.0007 179.9995 -179.9986 0.0016 0.0026 -179.9976 -179.9974 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 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-0.37107 0.63850 0.11959 -0.15350 -0.09254 0.21277 0.45598 0.14807 -0.05557 -0.57339 -0.04749 -0.73000 -0.44555 -0.01786 -0.04518 -0.02898 -0.00525 -0.01703 0.00327 0.01334 -0.00757 -0.00634 -0.02240 -0.03635 0.00008 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 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0.22134 0.59128 1.17426 0.81380 0.75785 0.37914 0.93834 0.92607 0.79051 -0.09449 -0.33591 0.19696 1.17426 0.81380 0.75785 0.37913 0.93835 0.92608 0.79051 -0.09447 -0.33585 0.19696 1.17423 0.81403 0.73965 0.55927 0.91474 0.92454 0.82766 0.21623 0.20456 0.27994 1.17423 0.81403 0.73966 0.55921 0.91479 0.92457 0.82768 0.21609 0.20458 0.27991 1.17432 0.81396 0.76203 0.30182 0.86754 0.91226 0.82322 -0.03783 -0.15577 0.19268 1.17432 0.81396 0.76203 0.30177 0.86756 0.91224 0.82324 -0.03780 -0.15567 0.19267 1.17433 0.81401 0.75122 0.53202 0.92563 0.93856 0.77256 0.06819 0.21779 0.26073 1.17433 0.81401 0.75122 0.53207 0.92558 0.93853 0.77254 0.06825 0.21775 0.26076 1.17436 0.81414 0.75266 0.50748 0.93774 0.92562 0.76975 0.11946 0.00398 0.25419 1.17436 0.81414 0.75265 0.50755 0.93770 0.92561 0.76973 0.11945 0.00397 0.25419 0.51935 0.25593 0.51935 0.25592 0.52191 0.23899 0.52190 0.23900 0.52172 0.25206 0.52168 0.25214 0.50470 0.21100 0.49622 0.19334 0.50477 0.21095 0.49622 0.19334 -4.1971 -0.0003 0.0044 4.1971 -50.4097 -56.8031 -78.4149 0.0007 -0.0179 -0.0193 11.4662 5.0728 -16.5390 0.0007 -0.0179 -0.0193 -61.5804 -0.0025 -0.0005 -17.0733 -0.0046 0.0580 3.8910 -0.0007 0.0117 0.0612 -1584.9331 -564.1858 -86.4854 0.0148 -0.2267 0.0026 -0.0589 0.0014 0.0082 -361.8928 -408.3868 -148.3162 -0.2200 -0.0406 0.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s3;s4;s9;s10s11;s5;s6;s9;s10;s11;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876286 0.000000 3.758742 4.277654 0.000000 4.277655 3.758745 1.449848 0.000000 2.435994 3.747182 1.429169 2.475717 0.000000 3.747183 2.435994 2.475717 1.429171 2.818674 0.000000 1.403855 2.481113 2.479745 2.873801 1.402059 2.463140 0.000000 2.481111 1.403855 2.873800 2.479748 2.463139 1.402062 1.455040 0.000000 4.945266 5.710777 1.433472 2.483282 2.509417 3.780358 3.797814 4.306968 0.000000 5.710776 4.945269 2.483281 1.433470 3.780355 2.509419 4.306968 3.797817 2.836055 0.000000 6.197077 6.520722 2.464363 2.854443 3.783145 4.283198 4.944103 5.150375 1.398787 2.452561 0.000000 6.520719 6.197079 2.854443 2.464361 4.283195 3.783147 5.150373 4.944105 2.452561 1.398785 1.431020 0.000000 2.658656 4.636177 2.181024 3.468201 1.098358 3.917032 2.159983 3.458774 2.737418 4.660190 4.129895 4.922717 0.000000 4.636178 2.658659 3.468201 2.181025 3.917031 1.098358 3.458776 2.159987 4.660192 2.737420 4.922720 4.129896 5.015387 0.000000 5.060368 6.330652 2.185868 3.474451 2.741564 4.657915 4.139648 4.945363 1.097338 3.933393 2.169007 3.450169 2.510362 5.615424 0.000000 6.330652 5.060372 3.474450 2.185866 4.657913 2.741565 4.945363 4.139651 3.933393 1.097338 3.450169 2.169005 5.615422 2.510364 5.030730 0.000000 7.109089 7.601237 3.457781 3.950382 4.673431 5.379181 5.919968 6.221606 2.167472 3.440392 1.095984 2.191590 4.836880 6.001598 2.501167 4.349506 0.000000 7.601234 7.109091 3.950381 3.457779 5.379178 4.673432 6.221604 5.919970 3.440392 2.167471 2.191588 1.095983 6.001595 4.836881 4.349506 2.501166 2.517004 0.000000 1.012524 2.596945 4.608295 4.911121 3.371457 4.119595 2.137382 2.731564 5.870516 6.332602 7.070260 7.268689 3.670584 4.842029 6.048763 6.825692 8.021143 8.327259 0.000000 1.015532 3.891681 4.057662 4.855822 2.632371 4.556375 2.097190 3.396771 5.033485 6.265177 6.376814 6.905486 2.415245 5.517592 4.925376 6.996072 7.187459 8.000652 1.730153 0.000000 2.596951 1.012525 4.911117 4.608294 4.119593 3.371454 2.731566 2.137379 6.332600 5.870514 7.268687 7.070256 4.842027 3.670582 6.825689 6.048761 8.327257 8.021139 1.988357 3.570714 0.000000 3.891681 1.015532 4.855819 4.057662 4.556373 2.632368 3.396771 2.097188 6.265176 5.033486 6.905486 6.376813 5.517589 2.415244 6.996070 4.925377 8.000652 7.187458 3.570710 4.906979 1.730152 0.000000 2.1578810 0.6576029 0.5040090 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= 138 138 138 138 138 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 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= 4062 LenP2D= 14455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.58D-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= 137 137 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -495.684567366226 -495.752368889976 -0.067801523750 -495.871855808859 -0.119486918883 -495.617858429710 0.253997379149 -495.882291221328 -0.264432791618 -495.910717650677 -0.028426429348 -495.910777324646 -0.000059673970 -495.910791741509 -0.000014416863 -495.910793137726 -0.000001396217 -495.910667465077 0.000125672649 -495.910667821791 -0.000000356714 -495.910667773161 0.000000048630 -495.910667844047 -0.000000070886 -495.910667847902 -0.000000003855 -495.910667847939 -0.000000000037 -495.910667847945 -0.000000000007 -495.910667848 16 4.940109333892e+02 -2.438386886810e+03 8.061881233280e+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. -1.65126750e+00 -1.03377917e-04 1.73475205e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006013571 -0.009472837 0.000005112 0.006119387 0.009390531 0.000027061 -0.001069244 0.014939217 0.000024352 -0.000870407 -0.014936212 -0.000015344 -0.010382221 0.002177080 0.000002924 -0.010511516 -0.002270391 0.000024692 -0.012202197 0.051984954 0.000011913 -0.012231281 -0.051950134 -0.000073787 0.020112535 0.008005323 -0.000009567 0.020070113 -0.007914039 0.000007408 0.000443757 0.025276300 -0.000005266 0.000431332 -0.025333031 0.000001936 0.000126714 0.005151056 -0.000003071 0.000124321 -0.005153414 -0.000001355 -0.002409746 0.005904128 -0.000002751 -0.002412627 -0.005902194 -0.000000286 0.005663094 0.003690172 0.000002772 0.005613680 -0.003653865 -0.000000227 -0.004653969 0.003818965 -0.000026084 -0.001616898 0.002113810 0.000001752 -0.004757393 -0.003749330 0.000030964 -0.001601003 -0.002116087 -0.000003149 0.051984954 0.011777461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -495.919581697524 -495.919599178579 -0.000017481055 -495.919590007661 0.000009170918 -495.919602008891 -0.000012001230 -495.919602365423 -0.000000356531 -495.919602370872 -0.000000005450 -495.919602371818 -0.000000000946 -495.919602371880 -0.000000000062 -495.919602371891 -0.000000000011 -495.919602371880 0.000000000011 -495.919602372 10 4.933427343463e+02 -2.419887468511e+03 7.973515329142e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.008703 -14.008700 -9.945008 -9.944813 -9.894379 -9.894168 -9.884900 -9.884876 -9.883641 -9.883583 -9.883293 -9.883117 -0.853969 -0.818252 -0.766942 -0.714471 -0.678975 -0.645971 -0.630031 -0.564534 -0.543108 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2.186144 3.017779 3.456175 2.745307 2.499960 2.188835 2.185440 2.293768 2.451117 2.972756 3.205141 3.134175 2.792109 2.940036 2.940280 3.040015 2.946143 2.903981 2.886972 2.946577 2.624853 2.921088 2.601234 2.651474 2.960661 2.731259 2.735145 2.886911 3.502082 3.182937 3.226417 57.413432 57.408145 57.413946 57.399493 57.403013 57.402069 57.403583 57.399246 57.389138 57.376739 80.071504 80.069889 4.933427343463D+02 PT422.900S 2017-06-10T16:37:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N C C C C C C C C C C H H H H H H H H H H -0.714734 -0.714696 0.453467 0.453389 -0.654871 -0.654754 0.345775 0.345700 -0.455033 -0.455039 -0.259374 -0.259341 0.224718 0.224727 0.239102 0.239100 0.226218 0.226180 0.284301 0.310442 0.284286 0.310435 0.00000 -9.89417 -9.88490 -9.88488 -9.88364 -9.88358 -9.88329 -9.88312 -0.85397 -0.81825 -0.76694 -0.71447 -0.67898 -0.64597 -0.63003 -0.56453 -0.54311 -0.52924 -0.49458 -0.47144 -0.46174 -0.45585 -0.42806 -0.38652 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.15901 0.83145 0.80702 0.75675 0.95291 0.96759 1.23742 0.18759 0.22369 0.58491 1.15901 0.83145 0.80702 0.75675 0.95291 0.96759 1.23742 0.18759 0.22369 0.58491 1.17434 0.81386 0.75375 0.43652 0.92090 0.90908 0.78171 -0.08796 -0.35154 0.20445 1.17434 0.81386 0.75375 0.43652 0.92090 0.90908 0.78171 -0.08796 -0.35154 0.20445 1.17426 0.81407 0.73806 0.56891 0.90419 0.91637 0.82950 0.22695 0.19461 0.28811 1.17426 0.81407 0.73806 0.56891 0.90419 0.91637 0.82950 0.22695 0.19461 0.28811 1.17437 0.81402 0.76031 0.33020 0.86418 0.89263 0.81563 -0.04360 -0.15230 0.19794 1.17437 0.81402 0.76031 0.33021 0.86418 0.89262 0.81563 -0.04360 -0.15229 0.19795 1.17437 0.81404 0.75097 0.54453 0.91522 0.93087 0.76970 0.07197 0.20627 0.26537 1.17437 0.81404 0.75097 0.54453 0.91522 0.93087 0.76970 0.07197 0.20627 0.26537 1.17440 0.81418 0.75190 0.52486 0.93120 0.91040 0.76622 0.11298 0.00832 0.25901 1.17440 0.81418 0.75190 0.52486 0.93121 0.91040 0.76622 0.11299 0.00831 0.25901 0.51532 0.26746 0.51532 0.26746 0.51744 0.24914 0.51744 0.24914 0.51701 0.26374 0.51701 0.26374 0.50173 0.21025 0.49498 0.19426 0.50173 0.21026 0.49498 0.19426 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 N N C C C C C C C C C C H H H H H H H H H H -0.708337 -0.708333 0.444884 0.444884 -0.655042 -0.655041 0.346623 0.346614 -0.443313 -0.443312 -0.253478 -0.253478 0.217222 0.217222 0.233417 0.233417 0.219253 0.219253 0.288019 0.310754 0.288017 0.310754 0.00000 -1.81560891e+00 -3.86512819e-05 1.13658114e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6148 -0.0001 0.0029 4.6148 -48.6501 -56.6157 -79.0550 0.0001 -0.0124 -0.0286 12.7902 4.8246 -17.6147 0.0001 -0.0124 -0.0286 -70.8550 -0.0018 -0.0012 -18.9740 -0.0007 0.0458 3.0595 -0.0002 0.0048 0.1447 -1597.9221 -582.4413 -87.9722 -0.0124 -0.1702 -0.0118 -0.0447 0.0156 -0.0235 -366.8748 -421.0237 -152.9222 -0.5379 -0.0172 -0.0058 0 -495.9196024 2.499E-9 1.446E-4 9.5091789,3.5869483,-13.0961272,0.000095,-0.0092225,-0.0212517 C01 [X(C10H10N2)] -1.8156089 -0.0000387 0.0011366 @ -0.000097165 0.000147062 0.000108823 -0.000098480 -0.000146130 -0.000098636 0.000201036 -0.000558086 0.000015394 0.000198001 0.000558280 -0.000014603 0.000031611 0.000240062 -0.000009369 0.000032208 -0.000237914 0.000009630 0.000052435 -0.000225060 -0.000083142 0.000054890 0.000223519 0.000077518 -0.000234090 0.000191280 0.000002081 -0.000234254 -0.000193030 -0.000002227 0.000160196 -0.000075099 -0.000002023 0.000161209 0.000076139 0.000001944 0.000014402 -0.000091375 -0.000006210 0.000014177 0.000091122 0.000006635 0.000026022 -0.000049076 0.000001693 0.000026089 0.000049265 -0.000001500 -0.000017623 -0.000083339 -0.000000377 -0.000017347 0.000083018 0.000000360 -0.000099556 -0.000113429 -0.000098872 -0.000037392 -0.000050409 0.000007585 -0.000098996 0.000112891 0.000095943 -0.000037373 0.000050311 -0.000010648 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s3;s4;s9;s10s11;s5;s6;s9;s10;s11;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000069872 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s3;s4;s9;s10s11;s5;s6;s9;s10;s11;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12951.inp" -scrdir="/scratch/" chk=000069872-Freq.chk nprocshared=8 mem=31GB #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 000069872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 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| 0.000559 0.000145 0.011502 0.002910 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.437659e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 633.2735984147 140 328 140 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s3;s4;s9;s10s11;s5;s6;s9;s10;s11;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876287 0.000000 3.758742 4.277654 0.000000 4.277655 3.758745 1.449848 0.000000 2.435993 3.747182 1.429168 2.475717 0.000000 3.747183 2.435994 2.475717 1.429171 2.818674 0.000000 1.403854 2.481114 2.479744 2.873801 1.402059 2.463140 0.000000 2.481111 1.403855 2.873800 2.479748 2.463139 1.402062 1.455040 0.000000 4.945266 5.710778 1.433473 2.483283 2.509417 3.780358 3.797814 4.306969 0.000000 5.710776 4.945269 2.483281 1.433469 3.780355 2.509419 4.306967 3.797816 2.836055 0.000000 6.197077 6.520722 2.464364 2.854443 3.783145 4.283198 4.944103 5.150376 1.398787 2.452561 0.000000 6.520719 6.197079 2.854443 2.464361 4.283195 3.783147 5.150373 4.944105 2.452561 1.398786 1.431020 0.000000 2.658655 4.636177 2.181024 3.468201 1.098359 3.917032 2.159983 3.458774 2.737418 4.660190 4.129895 4.922717 0.000000 4.636178 2.658659 3.468200 2.181025 3.917030 1.098357 3.458776 2.159987 4.660192 2.737420 4.922719 4.129896 5.015387 0.000000 5.060368 6.330652 2.185868 3.474452 2.741564 4.657916 4.139648 4.945363 1.097337 3.933393 2.169007 3.450169 2.510362 5.615424 0.000000 6.330652 5.060372 3.474450 2.185865 4.657912 2.741565 4.945363 4.139652 3.933393 1.097337 3.450168 2.169005 5.615422 2.510364 5.030730 0.000000 7.109088 7.601237 3.457781 3.950382 4.673430 5.379181 5.919968 6.221606 2.167472 3.440393 1.095983 2.191590 4.836880 6.001598 2.501166 4.349506 0.000000 7.601234 7.109091 3.950382 3.457779 5.379178 4.673432 6.221604 5.919970 3.440392 2.167472 2.191588 1.095983 6.001596 4.836881 4.349506 2.501166 2.517004 0.000000 1.012524 2.596945 4.608294 4.911121 3.371457 4.119594 2.137382 2.731563 5.870516 6.332602 7.070260 7.268689 3.670583 4.842028 6.048763 6.825692 8.021142 8.327259 0.000000 1.015532 3.891681 4.057662 4.855822 2.632371 4.556375 2.097190 3.396771 5.033486 6.265177 6.376815 6.905486 2.415245 5.517592 4.925376 6.996072 7.187458 8.000652 1.730153 0.000000 2.596952 1.012526 4.911117 4.608294 4.119593 3.371454 2.731567 2.137379 6.332600 5.870514 7.268687 7.070256 4.842027 3.670582 6.825690 6.048762 8.327257 8.021140 1.988357 3.570714 0.000000 3.891681 1.015532 4.855818 4.057662 4.556373 2.632368 3.396771 2.097188 6.265176 5.033485 6.905486 6.376813 5.517589 2.415245 6.996070 4.925377 8.000652 7.187458 3.570710 4.906979 1.730152 0.000000 C10H10N2 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,5,6,3,4,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:22NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6s7;s3;s4;s9;s10s11;s5;s6;s9;s10;s11;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1578807 0.6576029 0.5040090 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= 4062 LenP2D= 14455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.58D-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= 137 137 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -495.703564829995 -495.762382443906 -0.058817613911 -495.872965173743 -0.110582729837 -495.539161043176 0.333804130567 -495.881357722581 -0.342196679405 -495.919338730163 -0.037981007582 -495.919630177336 -0.000291447172 -495.919678111366 -0.000047934030 -495.919684079500 -0.000005968134 -495.919602023172 0.000082056328 -495.919602206151 -0.000000182979 -495.919602225622 -0.000000019471 -495.919602354606 -0.000000128983 -495.919602371621 -0.000000017015 -495.919602371697 -0.000000000076 -495.919602371795 -0.000000000098 -495.919602371798 -0.000000000003 -495.919602372 17 4.933427352731e+02 -2.419887467331e+03 7.973515312709e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 4160749568 MDV= 4111956598 LenX= 4111956598 LenY= 4111936557 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= 4160749204 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 5.97D-15 1.45D-09 XBig12= 8.00D+02 2.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.97D-15 1.45D-09 XBig12= 1.33D+02 2.88D+00. 66 vectors produced by pass 2 Test12= 5.97D-15 1.45D-09 XBig12= 8.99D-01 1.34D-01. 66 vectors produced by pass 3 Test12= 5.97D-15 1.45D-09 XBig12= 2.34D-04 2.16D-03. 46 vectors produced by pass 4 Test12= 5.97D-15 1.45D-09 XBig12= 4.70D-08 2.63D-05. 8 vectors produced by pass 5 Test12= 5.97D-15 1.45D-09 XBig12= 3.51D-12 2.40D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.45D-09 XBig12= 1.61D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 320 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.420 0.000 128.287 -0.003 0.023 49.457 489.902 0.000 270.559 0.000 0.091 71.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT545.900S 2017-06-10T16:38:22.000+02:00 -14.00870 -14.00870 -9.94501 -9.94481 -9.89438 -9.89417 -9.88490 -9.88488 -9.88364 -9.88358 -9.88329 -9.88312 -0.85397 -0.81825 -0.76694 -0.71447 -0.67898 -0.64597 -0.63003 -0.56453 -0.54311 -0.52924 -0.49458 -0.47144 -0.46174 -0.45585 -0.42806 -0.38652 -0.38351 -0.37268 -0.35515 -0.35054 -0.35043 -0.32168 -0.30463 -0.28923 -0.27501 -0.27456 -0.23311 -0.22263 -0.15940 -0.15593 -0.04303 -0.00843 0.01118 0.02080 0.08021 0.08122 0.09460 0.12183 0.12556 0.12928 0.14880 0.15095 0.15618 0.15632 0.18574 0.20791 0.21135 0.23139 0.23626 0.24630 0.24780 0.27642 0.27951 0.28023 0.30008 0.31345 0.32103 0.33866 0.35904 0.36107 0.36211 0.36378 0.37856 0.37943 0.39517 0.40645 0.41707 0.41824 0.42143 0.42339 0.42901 0.44086 0.44650 0.45369 0.45503 0.48870 0.49340 0.51244 0.52124 0.52240 0.56736 0.57892 0.58047 0.59629 0.62516 0.63537 0.66030 0.69693 0.72142 0.73057 0.79109 0.80552 0.81213 0.84200 0.85682 0.91855 0.93337 0.95492 0.96343 0.99299 1.01370 1.02508 1.02604 1.07782 1.08541 1.13079 1.16890 1.16916 1.20031 1.29307 1.31221 1.34403 1.37469 1.41849 1.45507 1.49666 22.26732 22.48596 22.58105 22.59503 22.62349 22.69676 22.72135 22.75967 22.77971 22.81234 31.48433 31.50294 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 N N C C C C C C C C C C H H H H H H H H H H -0.708337 -0.708333 0.444883 0.444885 -0.655042 -0.655042 0.346624 0.346614 -0.443313 -0.443312 -0.253478 -0.253478 0.217222 0.217222 0.233417 0.233417 0.219253 0.219253 0.288019 0.310754 0.288017 0.310754 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.109563 -0.109562 0.444883 0.444885 -0.437821 -0.437820 0.346624 0.346614 -0.209896 -0.209895 -0.034225 -0.034225 0.00000 -1.81560770e+00 2.13307397e-06 1.13600996e-03 2.15419821e+02 -2.51618217e-05 1.28286869e+02 -2.74676174e-03 2.26169318e-02 4.94569247e+01 -448.1713 -0.0007 -0.0005 0.0001 4.8477 6.5204 12.5421 112.2089 122.5410 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 -448.1703 112.2064 122.5410 200.7823 262.9317 267.0223 318.3553 347.3797 366.4640 374.4120 407.6444 442.9632 443.2089 477.1172 535.9595 559.3264 622.9107 667.9179 706.8601 736.6923 747.6778 772.0208 829.8918 833.8497 859.2660 898.5366 904.1217 946.8683 973.7079 1020.7448 1022.0424 1057.0593 1117.3883 1168.0129 1194.9866 1212.3399 1275.4274 1283.4116 1338.2888 1347.7950 1416.0766 1434.2359 1452.1644 1490.9049 1548.2521 1579.3902 1603.4409 1628.5009 1653.4153 1679.5238 3105.2104 3108.2105 3109.1451 3114.4911 3133.5202 3154.9788 3583.8934 3588.6217 3720.8900 3726.6073 1.0428 4.2565 5.2699 1.2388 3.9716 3.7223 1.8235 3.2767 1.1575 1.4838 4.9223 2.9546 6.6315 2.7245 3.3205 3.6436 6.6512 5.4325 4.3494 5.8147 1.2489 2.1169 2.9638 1.3993 1.4597 2.2305 4.9665 1.4036 1.3274 2.2567 1.6329 1.3194 1.8097 1.0719 1.5532 1.4395 2.0620 2.1161 3.3503 1.8234 7.7518 3.5838 3.2007 3.6330 4.9890 7.3903 2.7003 2.0484 3.3445 1.1242 1.0901 1.0912 1.0855 1.0883 1.0940 1.1002 1.0460 1.0467 1.1028 1.1007 0.1234 0.0316 0.0466 0.0294 0.1618 0.1564 0.1089 0.2330 0.0916 0.1226 0.4819 0.3416 0.7675 0.3654 0.5620 0.6716 1.5206 1.4279 1.2804 1.8593 0.4113 0.7434 1.2026 0.5732 0.6350 1.0610 2.3920 0.7414 0.7415 1.3853 1.0050 0.8686 1.3313 0.8616 1.3068 1.2465 1.9763 2.0536 3.5353 1.9516 9.1586 4.3434 3.9768 4.7579 7.0460 10.8616 4.0904 3.2007 5.3869 1.8684 6.1929 6.2110 6.1827 6.2200 6.3290 6.4521 7.9157 7.9416 8.9955 9.0063 0.0786 0.0003 0.2480 251.7434 0.0003 3.1622 216.2228 0.9288 0.0153 160.3850 0.3332 0.8498 0.0784 29.8511 0.3838 0.0000 5.8822 0.3473 0.0000 1.7247 55.2010 0.0000 7.4726 0.0012 100.0986 0.0000 0.2068 12.4886 0.0000 12.7314 2.5435 9.5082 0.1140 1.3673 38.4595 3.0773 0.0073 20.9385 166.7060 1.3305 6.1346 0.0292 0.1423 57.2746 369.1984 0.0998 2.9961 19.3184 99.6180 243.2918 28.4361 8.2632 21.9059 2.4302 43.1070 43.0584 34.4713 88.0623 19.0084 11.7287 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.00 0.00 -0.05 0.00 0.00 -0.70 0.00 0.00 0.05 0.00 0.00 0.26 0.00 0.00 -0.26 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.21 0.00 0.00 0.21 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.36 0.00 0.00 0.36 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 0.18 0.00 0.00 0.38 0.00 0.00 -0.18 0.00 0.00 -0.38 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 -0.20 0.00 0.00 -0.20 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.41 0.00 0.00 0.41 0.00 0.00 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