Gaussian 09 GINC-KIMIK2019 CBGUSER 000247669 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.12040000000002 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22N2N2C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s1;s2s5;s3s5;s4s6;s3;s4;s1;s2s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21075.inp" -scrdir="/scratch/" chk=000247669.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 000247669 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 2 2 3 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 5 11 6 12 4 7 9 8 10 6 7 8 13 14 15 16 17 18 19 20 12 21 22 1.3911 1.328 1.3911 1.328 1.4462 1.3756 1.494 1.3756 1.494 1.429 1.4288 1.4288 1.0918 1.0918 1.0988 1.0998 1.0999 1.0999 1.0988 1.0998 1.446 1.0958 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 7 3 3 8 1 1 6 2 2 5 3 3 5 4 4 6 3 3 3 15 15 16 4 4 4 18 18 19 1 1 12 2 2 11 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 7 9 9 8 10 10 6 7 7 5 8 8 5 13 13 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 12 21 21 11 22 22 117.2925 117.2925 120.2118 119.6984 120.0898 120.2118 119.6985 120.0897 120.7553 119.8697 119.375 120.7553 119.8697 119.375 120.4132 121.8146 117.7722 120.4132 121.8146 117.7722 112.6409 111.3559 111.3446 106.9094 106.9104 107.3806 111.3355 112.6408 111.3651 106.9132 107.3806 106.9066 121.9522 117.8793 120.1686 121.9522 117.8792 120.1686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 12 12 6 6 7 7 9 9 4 4 9 9 4 4 4 7 7 7 3 3 10 10 3 3 3 8 8 8 1 1 7 7 1 1 6 6 2 2 5 5 1 1 21 21 1 1 1 1 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 11 11 11 11 5 5 11 11 6 6 12 12 4 4 4 4 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 6 7 12 21 5 8 11 22 8 10 8 10 5 13 5 13 15 16 17 15 16 17 6 14 6 14 18 19 20 18 19 20 2 8 2 8 3 13 3 13 4 14 4 14 2 22 2 22 -0.0029 -179.9993 -0.0012 179.9976 -0.0024 179.9996 -0.0017 179.9974 -0.0076 -179.9898 179.9955 0.0133 0.0046 -179.997 -179.9985 -0.0001 -179.8471 -59.7499 60.0624 0.156 120.2532 -119.9346 0.0064 -179.9936 179.9886 -0.0115 60.2145 -179.6979 -59.5978 -119.7677 0.3199 120.42 0.0048 -179.9971 -179.9987 -0.0007 179.996 -0.0025 -0.0005 -179.999 179.9957 -0.0043 -0.0024 179.9976 0.0036 -179.9955 -179.9951 0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 132 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= 4060 LenP2D= 14466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.51D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00845 0.00845 0.01475 0.01508 0.01666 0.01682 0.01731 0.01804 0.01843 0.01868 0.01985 0.02072 0.02123 0.02134 0.02320 0.07149 0.07179 0.07179 0.07206 0.14373 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16150 0.16176 0.22096 0.22367 0.23962 0.24663 0.25000 0.25000 0.25000 0.25064 0.31531 0.33014 0.33696 0.33698 0.33700 0.33704 0.33818 0.34112 0.34151 0.34169 0.34606 0.34734 0.34891 0.37803 0.39165 0.39768 0.42002 0.45423 0.45676 0.48035 0.51715 0.52892 0.58023 RFO step: Lambda=-1.75974918D-05. 1 2 3 0.00125891 0.00000147 0.00000000 0.00000178 0.00000145 0.00000145 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 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 2.63127 2.54393 2.63127 2.54393 2.74736 2.64528 2.86570 2.64528 2.86570 2.73547 2.69668 2.69668 2.06977 2.06977 2.08443 2.09267 2.09273 2.09276 2.08443 2.09265 2.72065 2.07149 2.07149 2.02686 2.02686 2.08730 2.09484 2.10105 2.08730 2.09484 2.10105 2.11596 2.08820 2.07903 2.11596 2.08820 2.07903 2.11685 2.11592 2.05041 2.11685 2.11592 2.05041 1.94111 1.94741 1.94731 1.88225 1.88212 1.85988 1.94722 1.94111 1.94751 1.88210 1.85988 1.88227 2.14037 2.04498 2.09783 2.14037 2.04498 2.09783 0.00000 -3.14158 0.00001 -3.14159 0.00000 -3.14159 0.00001 -3.14159 0.00006 -3.14125 -3.14147 0.00041 -0.00004 3.14156 3.14149 -0.00010 -3.13929 -1.03675 1.04158 0.00237 2.10491 -2.09995 -0.00006 3.14152 3.14125 -0.00036 1.04299 -3.13798 -1.03534 -2.09832 0.00390 2.10654 0.00000 3.14158 3.14158 -0.00002 -3.14158 0.00001 0.00002 -3.14157 -3.14156 0.00005 0.00004 -3.14153 -0.00002 3.14159 3.14158 0.00000 -0.00013 0.00142 -0.00013 0.00142 -0.00104 -0.00040 -0.00007 -0.00040 -0.00007 0.00040 -0.00013 -0.00013 -0.00014 -0.00014 -0.00037 -0.00026 -0.00027 -0.00027 -0.00037 -0.00026 -0.00158 -0.00006 -0.00006 0.00001 0.00001 0.00011 0.00015 -0.00026 0.00011 0.00015 -0.00026 -0.00004 0.00030 -0.00026 -0.00004 0.00030 -0.00026 0.00015 -0.00026 0.00011 0.00015 -0.00026 0.00011 0.00003 -0.00013 -0.00013 0.00007 0.00007 0.00011 -0.00012 0.00003 -0.00013 0.00007 0.00011 0.00007 0.00003 -0.00021 0.00018 0.00003 -0.00021 0.00018 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 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 0.00204 -0.00046 0.00204 -0.00121 0.00035 -0.00005 0.00035 -0.00005 0.00204 -0.00141 -0.00141 0.00037 0.00037 0.00012 0.00015 0.00015 0.00015 0.00012 0.00015 -0.00215 -0.00018 -0.00018 -0.00197 -0.00196 0.00012 0.00089 -0.00101 0.00012 0.00089 -0.00101 0.00079 -0.00058 -0.00021 0.00079 -0.00058 -0.00021 0.00009 -0.00092 0.00083 0.00009 -0.00092 0.00083 -0.00136 -0.00118 -0.00118 0.00187 0.00186 0.00027 -0.00117 -0.00136 -0.00119 0.00186 0.00027 0.00187 0.00118 -0.00157 0.00039 0.00118 -0.00157 0.00039 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00057 -0.00069 -0.00006 0.00057 -0.00068 -0.00001 -0.00002 0.00002 0.00001 -0.00085 -0.00023 0.00040 -0.00088 -0.00026 0.00038 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00189 0.00005 0.00189 -0.00228 -0.00061 0.00045 -0.00061 0.00045 0.00026 0.00074 0.00074 -0.00068 -0.00068 -0.00133 -0.00087 -0.00087 -0.00088 -0.00133 -0.00086 -0.00354 -0.00007 -0.00007 0.00134 0.00134 -0.00008 0.00033 -0.00025 -0.00008 0.00033 -0.00025 -0.00086 0.00176 -0.00090 -0.00086 0.00176 -0.00090 0.00098 -0.00128 0.00030 0.00098 -0.00128 0.00030 0.00102 -0.00004 -0.00005 -0.00059 -0.00057 0.00016 -0.00002 0.00102 -0.00007 -0.00056 0.00016 -0.00060 -0.00048 -0.00061 0.00109 -0.00048 -0.00061 0.00109 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00004 -0.00008 -0.00002 -0.00006 0.00002 0.00002 0.00000 0.00000 -0.00025 -0.00033 -0.00019 -0.00023 -0.00031 -0.00017 0.00002 0.00004 0.00006 0.00008 -0.00058 -0.00061 -0.00072 -0.00062 -0.00065 -0.00076 0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00041 0.00393 -0.00041 0.00393 -0.00350 -0.00025 0.00040 -0.00025 0.00040 0.00229 -0.00068 -0.00068 -0.00031 -0.00031 -0.00121 -0.00072 -0.00072 -0.00073 -0.00121 -0.00071 -0.00569 -0.00025 -0.00025 -0.00062 -0.00062 0.00004 0.00122 -0.00126 0.00004 0.00122 -0.00125 -0.00007 0.00118 -0.00111 -0.00007 0.00118 -0.00111 0.00107 -0.00220 0.00113 0.00107 -0.00220 0.00113 -0.00034 -0.00123 -0.00124 0.00128 0.00129 0.00043 -0.00120 -0.00034 -0.00126 0.00129 0.00043 0.00127 0.00070 -0.00218 0.00148 0.00070 -0.00218 0.00148 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00009 0.00000 -0.00007 0.00002 0.00001 -0.00001 -0.00001 -0.00031 0.00024 -0.00087 -0.00029 0.00026 -0.00085 0.00001 0.00002 0.00008 0.00009 -0.00143 -0.00084 -0.00032 -0.00150 -0.00091 -0.00039 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 2.63086 2.54785 2.63086 2.54785 2.74387 2.64503 2.86609 2.64503 2.86609 2.73776 2.69600 2.69600 2.06946 2.06946 2.08322 2.09195 2.09200 2.09202 2.08322 2.09193 2.71496 2.07124 2.07124 2.02623 2.02623 2.08734 2.09606 2.09979 2.08734 2.09606 2.09979 2.11588 2.08937 2.07793 2.11588 2.08937 2.07793 2.11792 2.11373 2.05154 2.11792 2.11373 2.05154 1.94076 1.94618 1.94607 1.88353 1.88341 1.86031 1.94601 1.94076 1.94625 1.88339 1.86031 1.88354 2.14107 2.04280 2.09931 2.14107 2.04280 2.09931 -0.00001 -3.14158 0.00000 -3.14159 -0.00001 -3.14157 0.00000 -3.14158 0.00003 -3.14135 -3.14147 0.00034 -0.00002 3.14157 3.14148 -0.00011 -3.13961 -1.03651 1.04071 0.00208 2.10517 -2.10080 -0.00005 3.14154 3.14133 -0.00027 1.04156 -3.13882 -1.03566 -2.09982 0.00299 2.10615 0.00001 3.14158 3.14158 -0.00004 -3.14159 0.00001 0.00003 -3.14157 -3.14157 0.00003 0.00005 -3.14154 0.00000 3.14158 3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001578 0.000299 0.005848 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.677281e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 5 11 6 12 4 7 9 8 10 6 7 8 13 14 15 16 17 18 19 20 12 21 22 1.3924 1.3462 1.3924 1.3462 1.4538 1.3998 1.5165 1.3998 1.5165 1.4475 1.427 1.427 1.0953 1.0953 1.103 1.1074 1.1074 1.1074 1.103 1.1074 1.4397 1.0962 1.0962 -DE/DX = -0.0001|-DE/DX = 0.0014|-DE/DX = -0.0001|-DE/DX = 0.0014|-DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0016|-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 A37 A38 5 6 4 4 7 3 3 8 1 1 6 2 2 5 3 3 5 4 4 6 3 3 3 15 15 16 4 4 4 18 18 19 1 1 12 2 2 11 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 11 12 7 9 9 8 10 10 6 7 7 5 8 8 5 13 13 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 12 21 21 11 22 22 116.1304 116.1304 119.5936 120.0253 120.381 119.5936 120.0254 120.381 121.2354 119.6448 119.1198 121.2354 119.6448 119.1198 121.2866 121.2336 117.4799 121.2866 121.2336 117.4799 111.2174 111.5785 111.5728 107.845 107.8376 106.5633 111.5672 111.2174 111.584 107.8363 106.5633 107.8463 122.6341 117.169 120.1969 122.6341 117.169 120.1969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 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 11 11 5 5 12 12 6 6 7 7 9 9 4 4 9 9 4 4 4 7 7 7 3 3 10 10 3 3 3 8 8 8 1 1 7 7 1 1 6 6 2 2 5 5 1 1 21 1 1 1 1 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 11 11 11 5 5 11 11 6 6 12 12 4 4 4 4 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 6 7 12 21 5 8 11 22 8 10 8 10 5 13 5 13 15 16 17 15 16 17 6 14 6 14 18 19 20 18 19 20 2 8 2 8 3 13 3 13 4 14 4 14 2 22 2 0.0001 -179.9995 0.0005 -179.9997 -0.0003 -179.9996 0.0008 -179.9999 0.0032 -179.9806 -179.993 0.0232 -0.0023 179.998 179.9939 -0.0058 -179.8682 -59.4013 59.6781 0.1356 120.6025 -120.318 -0.0033 179.9956 179.9804 -0.0206 59.7589 -179.7929 -59.3206 -120.2248 0.2234 120.6958 -0.0001 179.9991 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0.20872 0.51928 -0.85831 0.08224 -2.41192 -0.02070 0.12741 -1.10378 3.17901 -0.54041 -0.50020 0.72231 -0.86781 2.29692 -0.06675 -0.02597 0.03423 -0.01136 -0.00039 0.02066 0.00520 0.00356 -0.01734 0.02932 -0.05591 0.09825 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 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 1.15978 0.83026 0.89182 0.75250 0.93606 1.17847 0.80300 -0.12131 0.28977 0.27544 1.15978 0.83026 0.89182 0.75250 0.93606 1.17847 0.80300 -0.12131 0.28977 0.27544 1.17438 0.81389 0.75929 0.38111 0.92694 0.91112 0.75416 -0.08471 -0.25056 0.20791 1.17438 0.81389 0.75929 0.38111 0.92694 0.91112 0.75416 -0.08471 -0.25056 0.20791 1.17435 0.81391 0.76626 0.36777 0.89715 0.91076 0.78659 -0.04154 0.04458 0.21889 1.17435 0.81391 0.76626 0.36777 0.89715 0.91076 0.78659 -0.04155 0.04458 0.21889 1.17435 0.81392 0.75271 0.56285 0.91791 0.94933 0.76583 0.16809 0.22079 0.23215 1.17435 0.81392 0.75271 0.56285 0.91791 0.94933 0.76583 0.16808 0.22079 0.23215 1.17415 0.81428 0.72358 0.73145 0.90138 0.92480 0.92599 0.17518 0.23077 0.22124 1.17415 0.81428 0.72358 0.73145 0.90138 0.92480 0.92599 0.17518 0.23076 0.22125 1.17441 0.81420 0.77417 0.47925 0.92581 0.91372 0.75088 0.10512 0.14300 0.22070 1.17441 0.81420 0.77417 0.47925 0.92581 0.91372 0.75088 0.10512 0.14300 0.22070 0.51373 0.21778 0.51373 0.21778 0.51312 0.24360 0.51018 0.26030 0.51016 0.26014 0.51014 0.26008 0.51312 0.24360 0.51020 0.26036 0.51502 0.24590 0.51502 0.24590 -2.1858 0.0000 -0.0007 2.1858 -55.8944 -73.6191 -72.5815 0.0000 0.0015 0.0018 11.4706 -6.2541 -5.2165 0.0000 0.0015 0.0018 41.3515 0.0023 0.0055 -14.9102 0.0004 0.0006 3.5276 0.0006 0.0084 -0.0157 -1853.3822 -705.8097 -89.4613 0.0004 -0.0139 0.0017 -0.1341 0.0305 -0.0479 -471.4256 -365.7683 -142.1960 0.0214 -0.0049 0.0006 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:9,10,11,12,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22N2N2C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s1;s2s5;s3s5;s4s6;s3;s4;s1;s2s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891630 0.000000 3.724473 4.251550 0.000000 4.251550 3.724473 1.453842 0.000000 1.392407 2.474787 2.463868 2.859222 0.000000 2.474787 1.392407 2.859222 2.463868 1.447548 0.000000 2.437377 3.760680 1.399821 2.466419 1.427021 2.478359 0.000000 3.760680 2.437377 2.466419 1.399821 2.478359 1.427021 2.836432 0.000000 4.967553 5.767925 1.516461 2.572877 3.852918 4.375650 2.531073 3.851582 0.000000 5.767925 4.967553 2.572877 1.516461 4.375650 3.852918 3.851582 2.531072 2.971465 0.000000 1.346187 2.444447 4.788106 5.001907 2.324239 2.736080 3.638536 4.162040 6.148942 6.487490 0.000000 2.444447 1.346187 5.001906 4.788106 2.736080 2.324239 4.162040 3.638536 6.487490 6.148942 1.439707 0.000000 2.631960 4.632581 2.179251 3.472215 2.162974 3.457450 1.095277 3.931385 2.759844 4.748851 3.967857 4.793744 0.000000 4.632581 2.631960 3.472215 2.179251 3.457450 2.162974 3.931385 1.095277 4.748851 2.759844 4.793744 3.967857 5.026088 0.000000 4.929737 6.260877 2.174182 3.495219 4.055486 4.889175 2.629737 4.639766 1.103035 4.065000 6.215698 6.786131 2.393441 5.623212 0.000000 5.656190 6.256104 2.182017 2.890360 4.509483 4.890082 3.272718 4.209594 1.107395 2.927281 6.793875 7.050873 3.536539 4.992869 1.786518 0.000000 5.654186 6.255964 2.181970 2.892154 4.508172 4.889943 3.271053 4.210722 1.107425 2.931306 6.792199 7.049998 3.533866 4.994577 1.786458 1.775364 0.000000 6.255771 5.653453 2.892620 2.181911 4.889766 4.507654 4.210951 3.270468 2.932339 1.107439 7.049577 6.791546 4.994994 3.533012 3.995080 2.476030 3.052104 0.000000 6.260878 4.929740 3.495218 2.174183 4.889175 4.055487 4.639766 2.629739 4.064998 1.103035 6.786132 6.215700 5.623211 2.393445 5.151513 3.991601 3.993771 1.786455 0.000000 6.256296 5.656918 2.889897 2.182076 4.890258 4.509998 4.209366 3.273300 2.926251 1.107381 7.051293 6.794525 4.992454 3.537387 3.990301 3.039717 2.474005 1.775365 1.786521 0.000000 2.088414 3.422454 5.761304 6.073622 3.317154 3.831942 4.520713 5.258158 7.051758 7.568486 1.096186 2.204984 4.655655 5.869712 7.002192 7.714635 7.712608 8.110457 7.882130 8.112050 0.000000 3.422454 2.088414 6.073622 5.761304 3.831942 3.317154 5.258158 4.520713 7.568486 7.051758 2.204984 1.096186 5.869711 4.655655 7.882129 8.111650 8.110860 7.711851 7.002194 7.715389 2.542412 0.000000 2.1396773 0.6757600 0.5169015 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 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= 4060 LenP2D= 14422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.82D-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 -495.724642087145 -495.777085182073 -0.052443094929 -495.865200104123 -0.088114922049 -495.661372540152 0.203827563971 -495.871903843159 -0.210531303007 -495.894022270606 -0.022118427447 -495.894345520412 -0.000323249806 -495.894352553104 -0.000007032692 -495.894354294045 -0.000001740941 -495.894403264604 -0.000048970559 -495.894403445592 -0.000000180988 -495.894403420881 0.000000024711 -495.894403517761 -0.000000096880 -495.894403521955 -0.000000004195 -495.894403522014 -0.000000000058 -495.894403522034 -0.000000000020 -495.894403522038 -0.000000000005 -495.894403522 17 4.938084288965e+02 -2.432847819455e+03 8.028643407784e+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. -8.59959943e-01 -7.29560222e-07 -2.85919206e-04 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 -0.011412245 0.013175138 0.000004866 -0.011413146 -0.013174941 -0.000003739 -0.007740641 -0.005545366 -0.000018242 -0.007739751 0.005545878 0.000025415 0.001031772 0.010016354 0.000006290 0.001032494 -0.010016477 -0.000010448 0.019241246 0.004721036 -0.000006723 0.019240604 -0.004721151 0.000013286 -0.008230008 0.006324034 -0.000009462 -0.008230497 -0.006324677 0.000021082 0.011995740 -0.012491925 -0.000003484 0.011996403 0.012491880 0.000003315 0.000198649 0.001797350 -0.000002618 0.000198740 -0.001797463 0.000006400 0.002624085 0.002295653 0.000001421 -0.003965345 -0.001748929 -0.002629107 -0.003967233 -0.001726556 0.002651027 -0.003970644 0.001721896 -0.002660887 0.002623892 -0.002295495 -0.000007904 -0.003961807 0.001753629 0.002619694 0.000223896 0.000611113 0.000001313 0.000223794 -0.000610981 -0.000001497 0.019241246 0.006427623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -495.897292061185 -495.897368047380 -0.000075986195 -495.897349796780 0.000018250600 -495.897374852253 -0.000025055473 -495.897401231893 -0.000026379640 -495.897401223506 0.000000008387 -495.897401456934 -0.000000233428 -495.897401500143 -0.000000043209 -495.897401510183 -0.000000010040 -495.897401510332 -0.000000000149 -495.897401510347 -0.000000000015 -495.897401510349 -0.000000000001 -495.897401510 12 4.934339126385e+02 -2.422908350656e+03 7.981216518086e+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. (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 -14.015069 -14.015062 -9.949523 -9.949315 -9.946615 -9.946386 -9.930499 -9.930300 -9.911037 -9.911016 -9.902382 -9.902363 -0.901086 -0.835360 -0.787832 -0.716891 -0.703378 -0.644940 -0.644807 -0.583808 -0.570319 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22.400281 22.533226 22.594881 22.606315 22.614557 22.639480 22.667406 22.706039 22.783772 31.511601 31.544567 22.045692 22.046479 15.954506 15.952682 15.955921 15.954522 15.956526 15.954956 15.952104 15.954329 15.954770 15.956825 1.786403 2.095356 1.508813 1.600674 1.567563 1.524012 1.558137 1.701842 1.677875 1.396163 1.495783 1.550549 1.180354 1.238785 0.907112 1.346883 1.281161 1.063464 1.412824 0.994038 1.126868 1.251957 1.585242 1.387549 1.417343 1.085885 1.932475 1.233467 1.287791 1.881271 1.728216 1.514850 1.535375 1.774830 1.060039 1.250833 1.059081 1.983074 1.347049 1.115299 0.990871 1.338260 1.278258 1.153813 1.175085 1.220806 1.287039 0.792663 1.780343 1.025726 1.204342 1.656722 1.639152 0.844283 1.280746 1.546113 1.817278 1.288166 2.349571 2.024741 1.198673 2.201270 1.330276 2.058884 2.343222 2.572872 1.489660 1.434245 1.202167 1.531887 1.905505 2.000780 2.178584 1.448187 2.325940 2.598145 2.085415 1.490543 2.400979 2.473587 2.276104 1.512116 2.547027 2.041965 3.373364 2.798002 2.060768 2.848591 2.048949 2.037045 2.020914 2.326084 2.405187 2.698940 3.190621 2.663938 2.312625 2.781324 2.658504 2.519175 2.920553 2.945989 2.897701 2.889526 2.702243 2.823703 2.684384 2.551906 2.819503 2.518432 2.919862 2.708570 2.669870 2.935737 4.021444 3.945727 57.414230 57.410092 57.418268 57.389945 57.409203 57.393970 57.402618 57.383842 57.398126 57.383206 80.068991 80.067043 4.934339126385D+02 PT337.800S 2018-01-25T20:30:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N C C C C C C C C C C H H H H H H H H H H 0.004207 0.004207 0.406465 0.406463 0.061286 0.061284 -0.557929 -0.557924 -0.822827 -0.822825 -0.301272 -0.301272 0.268488 0.268488 0.243277 0.229520 0.229698 0.229774 0.243276 0.229446 0.239085 0.239085 0.00000 -9.94639 -9.93050 -9.93030 -9.91104 -9.91102 -9.90238 -9.90236 -0.90109 -0.83536 -0.78783 -0.71689 -0.70338 -0.64494 -0.64481 -0.58381 -0.57032 -0.54973 -0.47633 -0.47014 -0.46201 -0.41137 -0.40022 -0.39737 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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 1.15983 0.83022 0.89463 0.76841 0.93017 1.16817 0.80051 -0.10831 0.28693 0.27688 1.15983 0.83022 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0.51445 0.24611 0.51445 0.24611 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 -0.007430 -0.007430 0.376654 0.376653 0.069206 0.069206 -0.536640 -0.536638 -0.810701 -0.810701 -0.291297 -0.291297 0.263829 0.263829 0.239624 0.228578 0.228733 0.228768 0.239623 0.228542 0.239445 0.239445 0.00000 -8.65360325e-01 4.99916384e-07 -1.86702135e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1995 0.0000 -0.0005 2.1995 -55.5575 -73.7439 -72.9645 0.0000 0.0013 0.0019 11.8645 -6.3219 -5.5426 0.0000 0.0013 0.0019 39.8136 0.0023 0.0081 -15.2176 0.0004 0.0007 3.3811 0.0007 0.0065 -0.0130 -1868.9175 -718.5814 -90.4355 0.0003 -0.0172 0.0017 -0.0939 0.0045 -0.0209 -480.5902 -372.2356 -144.7963 0.0363 -0.0059 0.0004 0 -495.8974015 8.008E-9 6.174E-4 8.8209411,-4.7001859,-4.1207552,-0.0000025,0.0009574,0.0013972 C01 [X(C10H10N2)] -0.8653603 0.0000005 -0.0001867 @ -0.001190663 0.000658332 -0.000000025 -0.001190713 -0.000658304 -0.000000001 0.000173209 -0.000972177 -0.000007243 0.000173297 0.000972134 0.000001273 0.000037958 0.000837055 0.000000611 0.000038056 -0.000837075 -0.000000359 -0.000151660 -0.000332393 -0.000001755 -0.000151736 0.000332389 0.000009073 -0.000240042 0.000530273 0.000000911 -0.000240030 -0.000530289 -0.000007374 0.001296717 -0.002550847 -0.000000658 0.001296742 0.002550845 0.000001253 -0.000182546 -0.000132631 0.000000029 -0.000182537 0.000132648 -0.000001513 -0.000036472 -0.000368672 0.000001637 0.000220898 -0.000005428 0.000178334 0.000220019 -0.000010524 -0.000182034 0.000218068 0.000012069 0.000186800 -0.000036447 0.000368672 -0.000005013 0.000222805 0.000003927 -0.000173596 -0.000147460 0.000132355 -0.000000136 -0.000147462 -0.000132360 -0.000000215 148.12040000000002 AuxInfo=1/0/N:9,10,11,12,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22N2N2C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s1;s2s5;s3s5;s4s6;s3;s4;s1;s2s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000247669 EM64L-G09RevD.01 25-Jan-2018 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:9,10,11,12,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22N2N2C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s1;s2s5;s3s5;s4s6;s3;s4;s1;s2s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21430.inp" -scrdir="/scratch/" chk=000247669-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 000247669 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| 0.002551 0.000617 0.006090 0.002285 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.848168e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.4553715727 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:9,10,11,12,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22N2N2C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s1;s2s5;s3s5;s4s6;s3;s4;s1;s2s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891631 0.000000 3.724472 4.251549 0.000000 4.251549 3.724473 1.453842 0.000000 1.392407 2.474788 2.463867 2.859222 0.000000 2.474787 1.392407 2.859222 2.463868 1.447548 0.000000 2.437376 3.760681 1.399821 2.466419 1.427021 2.478359 0.000000 3.760680 2.437376 2.466419 1.399821 2.478359 1.427022 2.836432 0.000000 4.967552 5.767925 1.516461 2.572877 3.852918 4.375650 2.531073 3.851583 0.000000 5.767925 4.967552 2.572877 1.516461 4.375650 3.852918 3.851582 2.531073 2.971465 0.000000 1.346188 2.444447 4.788106 5.001907 2.324239 2.736079 3.638536 4.162040 6.148943 6.487490 0.000000 2.444447 1.346188 5.001906 4.788106 2.736080 2.324238 4.162040 3.638536 6.487490 6.148942 1.439707 0.000000 2.631960 4.632581 2.179251 3.472215 2.162974 3.457450 1.095277 3.931385 2.759844 4.748851 3.967857 4.793744 0.000000 4.632580 2.631960 3.472214 2.179251 3.457450 2.162974 3.931385 1.095277 4.748851 2.759844 4.793744 3.967857 5.026088 0.000000 4.929737 6.260877 2.174183 3.495219 4.055485 4.889175 2.629737 4.639766 1.103034 4.065000 6.215698 6.786131 2.393441 5.623212 0.000000 5.656189 6.256104 2.182018 2.890360 4.509483 4.890082 3.272718 4.209594 1.107395 2.927281 6.793876 7.050873 3.536539 4.992869 1.786518 0.000000 5.654186 6.255964 2.181970 2.892154 4.508173 4.889944 3.271053 4.210722 1.107424 2.931305 6.792200 7.049999 3.533867 4.994577 1.786458 1.775364 0.000000 6.255771 5.653453 2.892620 2.181910 4.889766 4.507655 4.210951 3.270468 2.932340 1.107438 7.049577 6.791546 4.994995 3.533012 3.995081 2.476030 3.052104 0.000000 6.260878 4.929740 3.495218 2.174183 4.889175 4.055488 4.639766 2.629739 4.064998 1.103035 6.786133 6.215700 5.623212 2.393445 5.151514 3.991601 3.993771 1.786454 0.000000 6.256297 5.656918 2.889898 2.182077 4.890259 4.509999 4.209367 3.273300 2.926251 1.107381 7.051293 6.794525 4.992455 3.537387 3.990302 3.039717 2.474006 1.775364 1.786521 0.000000 2.088415 3.422454 5.761304 6.073623 3.317154 3.831941 4.520713 5.258158 7.051758 7.568486 1.096186 2.204984 4.655655 5.869711 7.002192 7.714635 7.712609 8.110457 7.882131 8.112051 0.000000 3.422454 2.088414 6.073622 5.761304 3.831941 3.317153 5.258158 4.520713 7.568486 7.051758 2.204983 1.096185 5.869711 4.655655 7.882129 8.111649 8.110860 7.711850 7.002194 7.715388 2.542412 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:9,10,11,12,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22N2N2C3C3C3C3C3C3CCC3C3HHHHHHHHHH/rB:;;s3;s1;s2s5;s3s5;s4s6;s3;s4;s1;s2s11;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1396772 0.6757600 0.5169015 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= 4060 LenP2D= 14422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.82D-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 -495.738551390351 -495.789249484188 -0.050698093837 -495.871009255233 -0.081759771045 -495.673421406187 0.197587849046 -495.875149069853 -0.201727663665 -495.897041619025 -0.021892549173 -495.897365017603 -0.000323398578 -495.897373018448 -0.000008000844 -495.897375050029 -0.000002031582 -495.897401270846 -0.000026220816 -495.897401433505 -0.000000162659 -495.897401428051 0.000000005454 -495.897401508462 -0.000000080412 -495.897401514304 -0.000000005842 -495.897401514397 -0.000000000093 -495.897401514412 -0.000000000015 -495.897401514426 -0.000000000013 -495.897401514 17 4.934339120004e+02 -2.422908325506e+03 7.981216404182e+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=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= 5.54D+02 1.76D+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= 1.20D+02 2.21D+00. 66 vectors produced by pass 2 Test12= 5.97D-15 1.45D-09 XBig12= 6.38D-01 1.33D-01. 66 vectors produced by pass 3 Test12= 5.97D-15 1.45D-09 XBig12= 2.99D-04 2.43D-03. 47 vectors produced by pass 4 Test12= 5.97D-15 1.45D-09 XBig12= 3.03D-08 2.86D-05. 10 vectors produced by pass 5 Test12= 5.97D-15 1.45D-09 XBig12= 4.24D-12 3.42D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.45D-09 XBig12= 1.33D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 323 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.640 0.000 117.827 0.003 -0.013 56.638 405.092 0.000 257.053 0.004 -0.025 89.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT768.100S 2018-01-25T20:34:27.000+01:00 -14.01507 -14.01506 -9.94952 -9.94931 -9.94662 -9.94639 -9.93050 -9.93030 -9.91104 -9.91102 -9.90238 -9.90236 -0.90109 -0.83536 -0.78783 -0.71689 -0.70338 -0.64494 -0.64481 -0.58381 -0.57032 -0.54973 -0.47633 -0.47014 -0.46201 -0.41137 -0.40022 -0.39737 -0.39719 -0.38105 -0.37419 -0.36412 -0.35155 -0.35058 -0.31686 -0.31520 -0.30413 -0.30183 -0.24676 -0.23069 -0.21898 -0.19560 -0.10096 -0.05813 -0.02973 0.02554 0.07386 0.09547 0.10880 0.11490 0.12510 0.12573 0.13550 0.13595 0.13842 0.14834 0.15764 0.16396 0.17975 0.19093 0.20169 0.20349 0.23179 0.23551 0.25176 0.25999 0.26412 0.26619 0.27492 0.30916 0.31476 0.32128 0.32228 0.33670 0.33730 0.34876 0.35967 0.36429 0.38079 0.38093 0.38200 0.39374 0.39867 0.41089 0.42802 0.43257 0.44226 0.44558 0.46859 0.48287 0.49552 0.52218 0.53085 0.53590 0.55039 0.58317 0.61247 0.62817 0.64872 0.66489 0.69939 0.71011 0.72300 0.75264 0.83093 0.84173 0.85685 0.87625 0.89986 0.92922 0.98643 0.99501 1.00778 1.02250 1.03775 1.06118 1.10408 1.10659 1.13408 1.14572 1.18287 1.20152 1.29053 1.30673 1.36258 1.41584 1.42208 1.52140 22.28343 22.40028 22.53323 22.59488 22.60632 22.61456 22.63948 22.66741 22.70604 22.78377 31.51160 31.54457 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 -0.007431 -0.007430 0.376653 0.376652 0.069207 0.069205 -0.536640 -0.536638 -0.810701 -0.810701 -0.291296 -0.291297 0.263829 0.263829 0.239624 0.228577 0.228733 0.228769 0.239623 0.228542 0.239446 0.239446 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 -0.007431 -0.007430 0.376653 0.376652 0.069207 0.069205 -0.272811 -0.272809 -0.113768 -0.113767 -0.051851 -0.051851 0.00000 8.65358224e-01 -1.50034480e-06 1.86719226e-04 1.97639620e+02 -2.62188969e-05 1.17827260e+02 3.14771699e-03 -1.28648423e-02 5.66377495e+01 -4.6700 -0.0005 0.0001 0.0005 11.7906 19.7957 107.4099 121.3688 138.6179 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 107.3850 121.3454 138.5983 201.0741 246.1113 273.3115 296.8911 312.3509 404.9525 432.5540 446.4132 494.9743 538.4393 544.0744 593.3817 675.8369 678.5347 723.0585 804.4309 806.0858 849.1215 905.8065 908.9823 916.6733 950.0250 1001.5496 1014.7233 1021.7270 1037.0139 1054.4513 1086.4594 1166.2773 1191.5634 1246.9010 1257.0956 1305.7081 1338.5571 1378.6556 1397.7487 1408.2863 1425.5437 1426.3718 1462.1202 1470.8065 1477.0756 1478.0598 1489.3456 1523.4953 1535.0328 1634.7637 2970.3721 2970.6116 3041.9992 3043.2561 3084.9878 3087.5684 3120.7807 3145.0289 3145.8907 3149.0076 3.6677 3.4254 1.0716 1.0795 3.1971 3.6229 2.5186 3.8480 5.1301 3.5291 6.1945 5.0014 3.3290 3.1383 9.4985 5.6796 3.2402 6.0896 3.3509 3.4288 1.1852 1.3708 1.5802 6.2022 1.4917 1.4527 1.5895 2.4406 1.4568 1.6552 3.9385 1.6582 4.0868 1.2986 5.0625 2.8886 1.9164 3.4840 1.2339 1.2552 2.5576 2.3394 1.0468 1.2671 1.4655 1.0451 2.9949 6.7422 4.9084 6.9207 1.0387 1.0378 1.0966 1.0965 1.0986 1.0979 1.0882 1.0971 1.0920 1.0924 0.0249 0.0297 0.0121 0.0257 0.1141 0.1594 0.1308 0.2212 0.4957 0.3890 0.7273 0.7220 0.5686 0.5473 1.9705 1.5285 0.8790 1.8758 1.2776 1.3127 0.5035 0.6626 0.7693 3.0706 0.7932 0.8585 0.9643 1.5011 0.9230 1.0843 2.7391 1.3289 3.4187 1.1896 4.7136 2.9016 2.0230 3.9015 1.4204 1.4667 3.0623 2.8043 1.3185 1.6151 1.8838 1.3452 3.9140 9.2201 6.8144 10.8971 5.3994 5.3956 5.9787 5.9834 6.1601 6.1667 6.2443 6.3937 6.3674 6.3824 0.0000 5.1845 0.0000 0.1056 0.0000 2.2063 0.3615 0.6884 3.7861 18.5540 0.3364 0.2895 0.0151 0.0000 1.1988 0.1969 0.0000 1.7424 1.9370 0.0000 5.2155 52.7710 0.0000 8.1981 0.0000 13.4009 0.2773 20.8139 20.8978 0.0008 0.2480 1.3255 5.7209 0.1992 11.2602 2.5841 5.9326 11.4814 8.7149 17.0629 1.8741 4.4012 0.0007 24.1012 11.1198 33.9019 70.1921 0.4598 3.8858 5.3764 6.1625 54.5501 38.3549 0.0009 35.9828 1.6804 3.7470 56.4774 11.0374 0.4098 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 0.19 0.00 0.00 -0.19 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.15 -0.01 -0.35 -0.15 0.01 -0.34 -0.15 -0.01 0.34 0.00 0.00 0.20 0.15 0.01 0.35 0.00 0.00 0.25 0.00 0.00 -0.25 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 -0.06 0.19 -0.05 -0.30 -0.19 0.05 -0.30 0.19 0.05 -0.30 0.00 0.00 -0.06 -0.19 -0.05 -0.30 0.00 0.00 -0.33 0.00 0.00 -0.33 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.38 -0.19 0.29 0.23 0.19 -0.29 0.23 0.19 0.29 -0.23 0.00 0.00 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