Gaussian 09 GINC-KIMIK2035 CBGUSER 000231553 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22O1NNC3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s2;s3;s7;s8s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4491.inp" -scrdir="/scratch/" chk=000231553.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 2 2 2 3 3 3 4 4 5 7 7 8 8 9 9 9 10 10 10 11 11 12 6 4 6 9 5 6 10 5 7 8 11 13 12 14 15 16 17 18 19 20 12 21 22 1.2125 1.4179 1.4297 1.4676 1.4179 1.4297 1.4676 1.4426 1.3909 1.3909 1.401 1.0857 1.4009 1.0857 1.1087 1.104 1.104 1.104 1.1087 1.104 1.4013 1.0893 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 6 5 5 6 2 2 5 3 3 4 1 1 2 4 4 11 5 5 12 2 2 2 15 15 16 3 3 3 18 18 19 7 7 12 8 8 11 2 2 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 11 11 11 12 12 12 6 9 9 6 10 10 5 7 7 4 8 8 2 3 3 11 13 13 12 14 14 15 16 17 16 17 17 18 19 20 19 20 20 12 21 21 11 22 22 110.0124 125.8343 124.1532 110.0116 125.8332 124.1552 107.1488 131.9626 120.8886 107.1494 131.9637 120.887 127.1641 127.1581 105.6778 117.4822 121.3115 121.2063 117.4827 121.3108 121.2065 109.5923 110.8033 110.8089 108.264 108.2645 109.034 110.8082 109.5934 110.8032 108.2636 109.0359 108.2627 121.6295 119.0555 119.315 121.63 119.0554 119.3146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 4 4 9 9 4 4 4 6 6 6 6 6 10 10 5 5 10 10 5 5 5 6 6 6 2 2 7 7 2 2 5 5 3 3 4 4 4 4 13 13 5 5 14 14 7 7 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 10 10 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 5 7 5 7 1 3 1 3 15 16 17 15 16 17 4 8 4 8 1 2 1 2 18 19 20 18 19 20 3 8 3 8 11 13 11 13 12 14 12 14 12 21 12 21 11 22 11 22 8 22 8 22 0.0108 -179.9988 179.964 -0.0456 179.9961 -0.0049 0.042 -179.959 179.9999 60.588 -60.584 -0.0533 -119.4652 119.3628 0.0096 -179.9929 179.9712 -0.0313 179.996 -0.003 0.0336 -179.9654 -60.5508 -179.966 60.623 119.4056 -0.0097 -119.4206 -0.0123 179.9898 179.9959 -0.0019 -179.9905 0.012 -0.0012 -179.9986 -179.9938 0.0042 0.0035 -179.9985 0.0026 -179.9968 -179.9999 0.0007 -0.0021 179.9975 179.9999 -0.0004 -0.001 179.9994 179.9984 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 132 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= 4087 LenP2D= 14597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.07D-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 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00797 0.00797 0.01098 0.01167 0.01299 0.01367 0.01605 0.01774 0.01779 0.02073 0.02075 0.02084 0.02143 0.02148 0.02157 0.07254 0.07315 0.07664 0.07665 0.15184 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16210 0.21752 0.22000 0.22998 0.24524 0.25000 0.25000 0.25000 0.27980 0.32734 0.32807 0.33240 0.33240 0.33241 0.33260 0.34083 0.34892 0.34936 0.35318 0.35391 0.36027 0.36572 0.38061 0.39479 0.41659 0.42246 0.43451 0.44452 0.46123 0.46458 0.48623 0.76105 RFO step: Lambda=-8.39533133D-07. 1 2 0.00050681 0.00000016 0.00000012 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.38441 2.65664 2.68150 2.75687 2.65661 2.68147 2.75690 2.70322 2.65519 2.65518 2.68150 2.06867 2.68149 2.06866 2.08276 2.08901 2.08901 2.08903 2.08276 2.08903 2.67784 2.06965 2.06965 1.92482 2.21645 2.14191 1.92482 2.21638 2.14199 1.86872 2.29820 2.11626 1.86876 2.29805 2.11638 2.22276 2.22277 1.83765 2.05097 2.12131 2.11091 2.05097 2.12122 2.11100 1.87848 1.93834 1.93836 1.90258 1.90257 1.90282 1.93836 1.87852 1.93837 1.90259 1.90275 1.90257 2.11595 2.08120 2.08604 2.11585 2.08128 2.08605 0.00001 -3.14159 3.14150 -0.00011 3.14157 0.00001 0.00008 -3.14148 3.14141 1.06014 -1.06049 -0.00030 -2.08157 2.08098 0.00003 -3.14158 3.14154 -0.00008 -3.14159 -0.00002 0.00009 -3.14154 -1.06016 -3.14148 1.06040 2.08134 0.00002 -2.08129 -0.00003 3.14158 3.14157 0.00000 -3.14158 0.00002 0.00000 -3.14158 -3.14157 0.00001 -0.00001 3.14158 0.00000 3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00023 0.00020 -0.00002 0.00025 0.00020 -0.00002 0.00025 0.00021 -0.00007 -0.00007 -0.00011 -0.00003 -0.00011 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00012 0.00005 0.00007 -0.00012 0.00006 0.00007 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00004 -0.00012 -0.00012 0.00024 0.00002 -0.00006 0.00004 0.00002 -0.00006 0.00004 -0.00007 0.00004 0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00007 0.00004 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00054 -0.00011 0.00064 0.00054 -0.00011 0.00064 0.00057 -0.00012 -0.00012 -0.00023 -0.00009 -0.00023 -0.00009 -0.00007 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00003 -0.00005 -0.00005 -0.00045 0.00024 0.00020 -0.00045 0.00025 0.00020 0.00005 0.00010 -0.00015 0.00005 0.00010 -0.00015 -0.00040 -0.00040 0.00080 0.00014 -0.00039 0.00025 0.00014 -0.00039 0.00025 -0.00058 0.00026 0.00026 0.00001 0.00001 0.00003 0.00027 -0.00058 0.00026 0.00000 0.00003 0.00001 0.00001 0.00018 -0.00019 0.00001 0.00018 -0.00019 0.00002 0.00002 0.00007 0.00007 0.00007 -0.00006 0.00002 -0.00010 0.00003 0.00023 -0.00017 0.00008 0.00028 -0.00012 -0.00006 -0.00003 -0.00001 0.00002 -0.00005 0.00007 -0.00010 0.00003 -0.00025 -0.00005 0.00015 -0.00019 0.00001 0.00021 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00011 0.00056 -0.00014 0.00064 0.00057 -0.00014 0.00064 0.00055 -0.00012 -0.00012 -0.00025 -0.00011 -0.00025 -0.00011 -0.00006 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00005 -0.00006 -0.00006 -0.00045 0.00028 0.00017 -0.00045 0.00029 0.00016 0.00004 0.00011 -0.00015 0.00004 0.00011 -0.00015 -0.00040 -0.00040 0.00081 0.00015 -0.00039 0.00025 0.00014 -0.00039 0.00025 -0.00060 0.00026 0.00025 0.00003 0.00003 0.00003 0.00026 -0.00060 0.00025 0.00002 0.00003 0.00003 0.00001 0.00018 -0.00019 0.00001 0.00018 -0.00019 0.00002 0.00002 0.00007 0.00007 0.00007 -0.00006 0.00002 -0.00010 0.00003 0.00022 -0.00016 0.00008 0.00027 -0.00011 -0.00006 -0.00003 -0.00001 0.00002 -0.00005 0.00007 -0.00010 0.00002 -0.00025 -0.00005 0.00015 -0.00019 0.00001 0.00021 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 2.38430 2.65720 2.68136 2.75751 2.65718 2.68133 2.75753 2.70377 2.65507 2.65505 2.68125 2.06856 2.68124 2.06855 2.08270 2.08900 2.08901 2.08902 2.08269 2.08902 2.67779 2.06959 2.06959 1.92438 2.21673 2.14208 1.92438 2.21667 2.14214 1.86877 2.29831 2.11611 1.86880 2.29816 2.11622 2.22236 2.22237 1.83846 2.05111 2.12091 2.11116 2.05111 2.12083 2.11125 1.87788 1.93859 1.93861 1.90260 1.90260 1.90285 1.93861 1.87792 1.93862 1.90261 1.90278 1.90260 2.11595 2.08139 2.08584 2.11586 2.08147 2.08586 0.00004 -3.14157 3.14157 -0.00004 -3.14155 -0.00005 0.00010 -3.14159 3.14144 1.06036 -1.06066 -0.00022 -2.08130 2.08087 -0.00003 3.14157 3.14153 -0.00005 3.14155 0.00005 -0.00001 -3.14151 -1.06041 -3.14153 1.06055 2.08115 0.00003 -2.08108 0.00000 3.14158 -3.14159 0.00000 -3.14158 0.00002 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 0.00000 -3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000067 0.001588 0.000507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.380392e-07 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 2 2 2 3 3 3 4 4 5 7 7 8 8 9 9 9 10 10 10 11 11 12 6 4 6 9 5 6 10 5 7 8 11 13 12 14 15 16 17 18 19 20 12 21 22 1.2618 1.4058 1.419 1.4589 1.4058 1.419 1.4589 1.4305 1.4051 1.4051 1.419 1.0947 1.419 1.0947 1.1022 1.1055 1.1055 1.1055 1.1021 1.1055 1.4171 1.0952 1.0952 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 6 5 5 6 2 2 5 3 3 4 1 1 2 4 4 11 5 5 12 2 2 2 15 15 16 3 3 3 18 18 19 7 7 12 8 8 11 2 2 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 11 11 11 12 12 12 6 9 9 6 10 10 5 7 7 4 8 8 2 3 3 11 13 13 12 14 14 15 16 17 16 17 17 18 19 20 19 20 20 12 21 21 11 22 22 110.2843 126.9931 122.7226 110.2841 126.9892 122.7267 107.07 131.6772 121.2528 107.0721 131.6684 121.2595 127.355 127.3555 105.2895 117.5118 121.5419 120.9463 117.5117 121.5369 120.9514 107.629 111.0587 111.0599 109.0096 109.0094 109.0234 111.0596 107.6311 111.0604 109.0101 109.0195 109.0093 121.2348 119.2442 119.521 121.2294 119.2488 119.5218 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 9 9 4 4 9 9 4 4 4 6 6 6 6 6 10 10 5 5 10 10 5 5 5 6 6 6 2 2 7 7 2 2 5 5 3 3 4 4 4 4 13 13 5 5 14 14 7 7 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 4 4 4 4 6 6 6 6 9 9 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 10 10 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 5 7 5 7 1 3 1 3 15 16 17 15 16 17 4 8 4 8 1 2 1 2 18 19 20 18 19 20 3 8 3 8 11 13 11 13 12 14 12 14 12 21 12 21 11 22 11 22 8 22 8 0.0008 -179.9999 179.9946 -0.0061 -180.0014 0.0004 0.0045 -179.9938 179.9896 60.7415 -60.7618 -0.0173 -119.2654 119.2313 0.0019 180.0006 179.997 -0.0043 180.0003 -0.0014 0.005 -179.9967 -60.7428 -179.9935 60.7565 119.2517 0.0011 -119.249 -0.0016 179.9995 -180.0011 0.0001 -179.9991 0.0014 0.0002 -179.9993 180.0011 0.0008 -0.0004 -180.0007 -0.0002 -180.0001 179.9993 -0.0005 0.0004 -179.9999 180.0007 0.0004 -0.0001 180.0002 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 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2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13241 0.85929 0.96971 0.82435 1.05563 1.28012 1.08640 0.20401 0.41751 0.38960 1.15914 0.83109 0.81522 0.72894 0.95662 0.95738 1.17872 0.07073 0.09662 0.44074 1.15914 0.83109 0.81522 0.72895 0.95666 0.95734 1.17872 0.07047 0.09690 0.44075 1.17431 0.81401 0.76129 0.31931 0.85323 0.91094 0.83801 -0.08838 -0.06738 0.21034 1.17431 0.81401 0.76130 0.31930 0.85173 0.91245 0.83801 -0.08843 -0.06735 0.21032 1.17438 0.81433 0.78371 0.12255 0.88036 0.83837 0.81302 0.07017 0.19576 0.15998 1.17429 0.81412 0.74780 0.50849 0.90766 0.94470 0.80014 0.01560 0.16989 0.26068 1.17429 0.81412 0.74780 0.50849 0.90792 0.94444 0.80014 0.01570 0.16979 0.26068 1.17422 0.81443 0.73264 0.71080 0.96056 0.77796 0.95765 0.21739 0.09356 0.20035 1.17422 0.81443 0.73264 0.71080 0.95902 0.77950 0.95765 0.21659 0.09436 0.20035 1.17436 0.81416 0.75248 0.51536 0.92980 0.91937 0.77652 0.09923 -0.00474 0.25080 1.17436 0.81416 0.75248 0.51536 0.92943 0.91974 0.77652 0.09739 -0.00291 0.25080 0.51817 0.23973 0.51818 0.23973 0.50203 0.22964 0.51090 0.25421 0.51090 0.25420 0.51091 0.25421 0.50203 0.22964 0.51090 0.25420 0.51858 0.25465 0.51858 0.25465 -2.2012 -0.0127 -0.0003 2.2012 -78.9474 -54.0824 -73.4889 -0.1473 -0.0003 -0.0011 -10.1078 14.7572 -4.6493 -0.1473 -0.0003 -0.0011 -59.8370 -0.0021 0.0256 10.6531 -0.5646 0.0051 9.1863 -0.0323 0.0076 -0.0049 -1589.7075 -888.8298 -89.2801 -2.9005 -0.0246 -1.2172 0.0010 -0.0475 -0.0149 -367.9927 -291.6810 -179.8438 -0.0023 -0.0131 -0.6412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:9,10,11,12,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22O1NNC3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s2;s3;s7;s8s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403810 0.000000 2.403800 2.255860 0.000000 3.539660 1.405831 2.281085 0.000000 3.539636 2.281066 1.405818 1.430481 0.000000 1.261773 1.418986 1.418971 2.317980 2.317954 0.000000 4.886135 2.564652 3.618463 1.405067 2.471041 3.699583 0.000000 4.886053 3.618483 2.564545 2.471115 1.405059 3.699519 2.888557 0.000000 2.981651 1.458874 3.661332 2.563756 3.704555 2.525853 3.220020 4.980772 0.000000 2.981736 3.661369 1.458888 3.704567 2.563712 2.525902 4.980705 3.219767 4.999048 0.000000 5.923621 3.781714 4.182977 2.414483 2.802925 4.673339 1.418991 2.471149 4.617059 5.329059 0.000000 5.923625 4.183091 3.781646 2.803054 2.414466 4.673353 2.471221 1.418982 5.329282 4.616825 1.417051 0.000000 5.318481 2.914859 4.466667 2.186734 3.470658 4.252631 1.094692 3.983239 3.047974 5.888440 2.193050 3.464866 0.000000 5.318213 4.466575 2.914602 3.470673 2.186671 4.252407 3.983235 1.094687 5.888384 3.047493 3.464843 2.193091 5.077910 0.000000 2.510771 2.077730 3.923647 3.418342 4.325475 2.563740 4.265056 5.689919 1.102151 5.075873 5.634431 6.221395 4.149827 6.492706 0.000000 3.733566 2.123516 4.271628 2.914373 4.147848 3.251832 3.268102 5.317009 1.105454 5.627123 4.648636 5.499035 2.899043 6.271039 1.797354 0.000000 3.733273 2.123534 4.271490 2.914518 4.147864 3.251652 3.268426 5.317072 1.105457 5.626940 4.648924 5.499214 2.899495 6.271045 1.797354 1.800200 0.000000 3.733567 4.271582 2.123548 4.147815 2.914345 3.251811 5.316879 3.267894 5.627052 1.105465 5.498771 4.648395 6.270997 2.898667 5.756313 6.089574 6.349916 0.000000 2.510951 3.923771 2.077766 4.325557 3.418336 2.563866 5.689955 4.264837 5.075954 1.102147 6.221259 5.634255 6.492904 4.149346 4.910968 5.756498 5.756274 1.797365 0.000000 3.733502 4.271618 2.123557 4.147891 2.914440 3.251803 5.316976 3.268026 5.627040 1.105465 5.498895 4.648533 6.271081 2.898798 5.756346 6.350042 6.089353 1.800171 1.797356 0.000000 6.947168 4.712935 5.276587 3.409392 3.898016 5.710422 2.175196 3.455763 5.356758 6.416511 1.095211 2.176457 2.517023 4.360302 6.424261 5.268136 5.268485 6.553786 7.316315 6.553914 0.000000 6.947168 5.276700 4.712878 3.898142 3.409405 5.710437 3.455820 2.175236 6.416736 5.356513 2.176464 1.095209 4.360284 2.517169 7.316449 6.554057 6.554242 5.267899 6.424056 5.268045 2.496378 0.000000 1.5366379 0.8813647 0.5641907 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= 4089 LenP2D= 14584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.61D-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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.769519478253 -532.641001928361 0.128517549892 -532.948185589953 -0.307183661592 -533.005466038584 -0.057280448631 -533.018595093982 -0.013129055398 -533.023130290782 -0.004535196800 -533.023456317926 -0.000326027145 -533.023465681848 -0.000009363921 -533.023509027133 -0.000043345285 -533.023509133904 -0.000000106771 -533.023509254766 -0.000000120862 -533.023509322759 -0.000000067993 -533.023509337635 -0.000000014876 -533.023509338333 -0.000000000697 -533.023509338419 -0.000000000087 -533.023509338433 -0.000000000014 -533.023509338 16 5.306627621076e+02 -2.605132452064e+03 8.596108111477e+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= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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. -8.66021505e-01 -4.99117082e-03 -1.32039125e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.068135315 0.000403421 0.000004465 -0.007611467 -0.003354506 -0.000033334 -0.007657941 0.003288269 0.000031799 0.018673987 -0.011989385 0.000014576 0.018513270 0.012219363 -0.000005537 -0.063464848 -0.000386400 -0.000002918 0.005388710 0.008147035 -0.000003592 0.005487114 -0.008087050 -0.000003529 0.003370734 -0.003928787 0.000018784 0.003340165 0.003970919 -0.000018778 -0.012127813 0.003347134 -0.000002095 -0.012096593 -0.003501159 0.000000897 -0.000477529 0.006191250 0.000001928 -0.000397043 -0.006193720 -0.000001414 -0.004276951 -0.003619512 -0.000000342 -0.000765048 0.000356537 0.000808696 -0.000768965 0.000353995 -0.000814164 -0.000771390 -0.000368001 0.000814800 -0.004321987 0.003567106 -0.000003335 -0.000765717 -0.000374121 -0.000807959 -0.003713947 0.001828095 0.000000814 -0.003692056 -0.001870483 0.000000239 0.068135315 0.012634046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -533.028747536006 -533.028769154676 -0.000021618670 -533.028761859989 0.000007294687 -533.028771888476 -0.000010028487 -533.028772060683 -0.000000172207 -533.028772100060 -0.000000039377 -533.028772104866 -0.000000004805 -533.028772105151 -0.000000000286 -533.028772105175 -0.000000000024 -533.028772105 9 5.304474210248e+02 -2.602461099604e+03 8.583599897175e+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= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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 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 -18.734956 -14.050782 -14.050775 -10.021945 -9.951190 -9.950944 -9.936333 -9.936324 -9.914020 -9.913994 -9.907557 -9.907262 -0.973817 -0.907005 -0.854004 -0.773529 -0.704370 -0.686624 -0.662274 -0.630089 -0.561211 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13251 0.85921 0.97252 0.84869 1.01471 1.27806 1.09092 0.22384 0.43446 0.40829 1.15912 0.83109 0.81701 0.71719 0.96245 0.96729 1.17412 0.06284 0.09191 0.43385 1.15912 0.83109 0.81701 0.71720 0.96255 0.96720 1.17412 0.06252 0.09220 0.43384 1.17429 0.81401 0.76118 0.31910 0.85323 0.91434 0.84052 -0.09001 -0.06931 0.20930 1.17429 0.81401 0.76118 0.31912 0.85177 0.91580 0.84053 -0.08997 -0.06939 0.20929 1.17442 0.81433 0.78343 0.13805 0.87124 0.82990 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0.00000 -1.00286311e+00 -5.89283377e-03 -8.39674239e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5490 -0.0150 -0.0002 2.5491 -79.8392 -54.3877 -73.6828 -0.1513 -0.0001 -0.0004 -10.5360 14.9156 -4.3796 -0.1513 -0.0001 -0.0004 -64.8445 -0.0274 0.0286 9.5451 -0.5827 0.0051 9.5753 -0.0307 0.0073 -0.0006 -1620.7047 -879.0316 -89.8053 -3.0367 -0.0339 -1.3641 0.0083 -0.0546 0.0057 -371.8242 -297.7899 -177.5948 0.0024 -0.0143 -0.6945 0 -533.0287721 8.529E-9 9.786E-5 -7.8332265,11.0893583,-3.2561318,-0.1125122,-0.000049,-0.0003195 C01 [X(C9H10N2O1)] -1.0028631 -0.0058928 -0.000084 @ -0.000231407 -0.000000714 0.000001638 0.000310024 -0.000024752 -0.000002024 0.000310484 0.000029256 0.000004292 -0.000204986 0.000186322 0.000001034 -0.000204242 -0.000189175 -0.000002287 -0.000112764 -0.000001247 -0.000004278 -0.000112676 -0.000107447 -0.000000388 -0.000112953 0.000105692 0.000000155 0.000026034 0.000250740 0.000001633 0.000029389 -0.000249509 -0.000000482 0.000087772 0.000081928 -0.000000032 0.000089519 -0.000081912 0.000000049 0.000048169 -0.000029170 0.000000198 0.000048532 0.000029021 0.000000133 -0.000019232 -0.000034278 -0.000000680 0.000013561 0.000017553 -0.000006010 0.000013095 0.000016947 0.000006832 0.000016042 -0.000016611 -0.000006424 -0.000018311 0.000034961 0.000000338 0.000014831 -0.000016124 0.000006328 0.000004481 -0.000031914 -0.000000074 0.000004639 0.000030432 0.000000050 152.10909999999996 AuxInfo=1/0/N:9,10,11,12,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22O1NNC3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s2;s3;s7;s8s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000231553 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22O1NNC3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s2;s3;s7;s8s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4859.inp" -scrdir="/scratch/" chk=000231553-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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| 0.000314 0.000098 0.001795 0.000663 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.838032e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.6249003822 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 0 152.10909999999996 AuxInfo=1/0/N:9,10,11,12,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22O1NNC3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s2;s3;s7;s8s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403809 0.000000 2.403801 2.255860 0.000000 3.539660 1.405832 2.281086 0.000000 3.539636 2.281066 1.405818 1.430480 0.000000 1.261774 1.418986 1.418971 2.317980 2.317953 0.000000 4.886136 2.564653 3.618464 1.405067 2.471042 3.699583 0.000000 4.886054 3.618483 2.564545 2.471115 1.405059 3.699518 2.888558 0.000000 2.981650 1.458875 3.661332 2.563756 3.704555 2.525854 3.220021 4.980772 0.000000 2.981736 3.661369 1.458887 3.704566 2.563711 2.525901 4.980705 3.219767 4.999048 0.000000 5.923621 3.781714 4.182977 2.414482 2.802925 4.673338 1.418991 2.471149 4.617059 5.329058 0.000000 5.923626 4.183091 3.781646 2.803054 2.414467 4.673353 2.471222 1.418982 5.329283 4.616825 1.417051 0.000000 5.318481 2.914859 4.466667 2.186734 3.470658 4.252630 1.094692 3.983239 3.047974 5.888440 2.193050 3.464866 0.000000 5.318213 4.466575 2.914602 3.470672 2.186671 4.252407 3.983235 1.094687 5.888384 3.047493 3.464842 2.193091 5.077909 0.000000 2.510770 2.077730 3.923648 3.418343 4.325474 2.563741 4.265056 5.689919 1.102151 5.075873 5.634431 6.221395 4.149827 6.492706 0.000000 3.733566 2.123516 4.271629 2.914374 4.147848 3.251833 3.268102 5.317010 1.105454 5.627123 4.648636 5.499035 2.899042 6.271038 1.797354 0.000000 3.733273 2.123534 4.271490 2.914518 4.147864 3.251652 3.268425 5.317072 1.105457 5.626940 4.648924 5.499214 2.899494 6.271045 1.797354 1.800199 0.000000 3.733567 4.271582 2.123547 4.147814 2.914344 3.251810 5.316879 3.267894 5.627052 1.105465 5.498770 4.648395 6.270997 2.898667 5.756313 6.089574 6.349916 0.000000 2.510951 3.923770 2.077765 4.325557 3.418336 2.563866 5.689955 4.264837 5.075954 1.102147 6.221259 5.634256 6.492904 4.149347 4.910968 5.756498 5.756274 1.797365 0.000000 3.733503 4.271618 2.123557 4.147891 2.914440 3.251803 5.316977 3.268026 5.627040 1.105465 5.498895 4.648533 6.271081 2.898798 5.756346 6.350042 6.089354 1.800171 1.797356 0.000000 6.947169 4.712936 5.276588 3.409392 3.898016 5.710422 2.175196 3.455763 5.356759 6.416511 1.095212 2.176457 2.517023 4.360301 6.424262 5.268136 5.268485 6.553786 7.316315 6.553915 0.000000 6.947169 5.276700 4.712879 3.898141 3.409405 5.710436 3.455820 2.175236 6.416736 5.356513 2.176464 1.095209 4.360284 2.517169 7.316449 6.554057 6.554242 5.267899 6.424056 5.268045 2.496378 0.000000 C9H10N2O 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 0 152.10909999999996 AuxInfo=1/0/N:9,10,11,12,7,8,4,5,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:22O1NNC3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s2;s3s4;s1s2s3;s4;s5;s2;s3;s7;s8s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5366379 0.8813646 0.5641906 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= 4089 LenP2D= 14584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.61D-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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.781300670957 -532.611005734555 0.170294936402 -532.945546298296 -0.334540563742 -533.008169687660 -0.062623389363 -533.021873437223 -0.013703749563 -533.028355471966 -0.006482034743 -533.028728731196 -0.000373259230 -533.028741436405 -0.000012705209 -533.028771549897 -0.000030113491 -533.028771651847 -0.000000101950 -533.028771792484 -0.000000140637 -533.028771865559 -0.000000073075 -533.028771891403 -0.000000025843 -533.028771892648 -0.000000001246 -533.028771892765 -0.000000000117 -533.028771892776 -0.000000000010 -533.028771893 16 5.304474181667e+02 -2.602461053296e+03 8.583599628542e+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= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 4.16D+02 1.59D+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= 9.95D+01 2.24D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 5.27D-01 1.30D-01. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 1.97D-04 2.31D-03. 46 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 5.03D-08 4.28D-05. 8 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 1.04D-11 4.45D-07. 1 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 1.69D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 319 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.771 0.001 122.661 -0.006 -0.001 54.619 337.529 0.001 230.654 -0.016 -0.001 82.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT790S 2017-12-21T09:38:37.000+01:00 -18.73496 -14.05078 -14.05077 -10.02194 -9.95119 -9.95094 -9.93633 -9.93632 -9.91402 -9.91399 -9.90756 -9.90726 -0.97382 -0.90700 -0.85400 -0.77353 -0.70437 -0.68662 -0.66227 -0.63009 -0.56121 -0.56080 -0.53086 -0.47910 -0.47658 -0.44018 -0.42143 -0.41057 -0.40385 -0.40147 -0.39990 -0.37133 -0.35917 -0.35675 -0.34588 -0.33005 -0.32813 -0.31559 -0.26989 -0.26341 -0.22311 -0.20812 -0.18099 -0.04251 -0.02475 0.01594 0.07032 0.08409 0.09018 0.09348 0.10417 0.10685 0.12160 0.13345 0.13623 0.14634 0.16176 0.16892 0.17817 0.17923 0.18117 0.19479 0.20872 0.22336 0.23331 0.24021 0.24974 0.25610 0.26170 0.27198 0.28205 0.30774 0.31289 0.33702 0.34259 0.34705 0.34763 0.36644 0.37060 0.37135 0.38400 0.40545 0.40993 0.41152 0.41523 0.42973 0.43259 0.43879 0.48964 0.50361 0.50696 0.53472 0.57951 0.59428 0.60487 0.62236 0.62936 0.66017 0.66943 0.69028 0.70262 0.79440 0.81194 0.83499 0.87678 0.89551 0.91537 0.93600 0.94032 0.94218 0.94734 0.99611 1.04158 1.05840 1.06506 1.07232 1.07299 1.13390 1.14337 1.15375 1.16282 1.18761 1.26539 1.27610 1.44847 1.46415 1.50993 1.66096 22.27613 22.43093 22.52136 22.54860 22.55592 22.58211 22.66233 22.66951 22.76922 31.49687 31.54924 41.55249 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 N N C C C C C C C C C H H H H H H H H H H -0.263206 -0.216857 -0.216841 0.273371 0.273351 0.150709 -0.337103 -0.337105 -0.638808 -0.638821 -0.226567 -0.226621 0.236961 0.236967 0.273463 0.233720 0.233728 0.233724 0.273462 0.233727 0.224366 0.224378 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.263206 -0.216857 -0.216841 0.273371 0.273351 0.150709 -0.100142 -0.100138 0.102103 0.102092 -0.002201 -0.002243 0.00000 -1.00288391e+00 -2.10654877e-05 8.38279109e-05 1.58771158e+02 5.02495590e-04 1.22661457e+02 -6.05989296e-03 -9.87657329e-04 5.46193400e+01 -11.1058 -10.5422 0.0005 0.0006 0.0009 4.5282 126.8895 133.5040 138.0980 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 126.8859 133.5029 138.0967 157.2616 163.0178 224.2710 251.3050 284.8314 324.5059 332.7895 438.7514 489.4197 551.4408 571.4558 575.5094 641.5217 700.7935 700.8752 744.4571 744.7603 825.2079 845.7571 910.0927 915.1613 963.6169 1014.1079 1018.8058 1062.6144 1124.8745 1128.3197 1131.0198 1135.9365 1171.9094 1232.5904 1261.5895 1311.3913 1356.8439 1376.3560 1419.3419 1429.4625 1437.8505 1464.5209 1480.0219 1480.6154 1486.7854 1490.2624 1507.5689 1612.0244 1631.1768 1668.2847 2979.4089 2980.1634 3061.4991 3061.6257 3106.0570 3106.4327 3133.5355 3145.4202 3157.4119 3170.5620 2.8951 4.0212 2.8393 1.0563 1.1810 3.0939 2.6395 5.1623 6.6854 5.1821 3.2887 7.2355 5.2636 5.3658 3.8681 4.9222 6.1467 7.6527 1.2913 4.5454 4.2741 1.4074 3.0748 1.3830 1.2945 2.0380 6.2695 2.9725 1.4228 1.3060 1.2981 2.0011 1.1056 1.8072 3.9289 1.6423 3.6397 5.0770 3.4506 1.3119 1.3601 2.2254 1.0431 1.0426 1.0757 1.1499 4.6447 7.3635 7.8352 10.1751 1.0344 1.0345 1.1023 1.1023 1.0991 1.0990 1.0851 1.0897 1.0952 1.1003 0.0275 0.0422 0.0319 0.0154 0.0185 0.0917 0.0982 0.2468 0.4148 0.3381 0.3730 1.0211 0.9430 1.0324 0.7548 1.1935 1.7786 2.2149 0.4217 1.4854 1.7148 0.5931 1.5005 0.6824 0.7082 1.2349 3.8341 1.9776 1.0607 0.9796 0.9783 1.5213 0.8946 1.6177 3.6844 1.6641 3.9480 5.6665 4.0956 1.5794 1.6567 2.8123 1.3462 1.3467 1.4010 1.5047 6.2197 11.2740 12.2830 16.6852 5.4098 5.4132 6.0872 6.0877 6.2476 6.2486 6.2776 6.3522 6.4328 6.5166 12.7502 0.1323 0.0000 0.0001 0.7439 0.8337 1.6467 0.0000 11.4540 0.3299 6.2615 1.4440 16.3825 20.9011 0.0000 0.5367 4.3858 0.3785 122.5990 0.0298 4.0076 0.0000 5.3325 5.1779 0.0000 18.3165 1.6033 41.3930 27.2215 0.0000 0.4415 25.2077 0.8214 18.5094 31.4993 5.6188 9.4936 95.9987 27.5668 3.7243 42.1043 17.2880 0.0005 35.9660 37.0945 0.9548 154.0790 59.6113 25.6886 535.3218 109.7726 3.4523 10.9814 49.9083 0.1615 1.6780 0.0394 12.3838 25.1284 14.7881 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.16 0.04 0.22 -0.38 -0.04 -0.22 -0.38 0.04 -0.22 -0.38 0.00 0.00 -0.17 -0.04 0.22 -0.38 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.25 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.35 0.27 -0.04 -0.05 -0.27 0.04 -0.05 0.27 0.04 -0.05 0.00 0.00 0.35 -0.27 -0.04 -0.05 0.00 0.00 0.33 0.00 0.00 0.33 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 -0.20 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.35 0.00 0.00 -0.35 0.00 0.00 -0.36 -0.18 0.08 -0.14 0.18 -0.08 -0.14 0.18 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