Gaussian 09 GINC-KIMIK2025 CBGUSER 000106216 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.164 0 1 AuxInfo=1/0/N:6,7,11,9,10,4,5,8,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.2,10.2/rA:23SN2N2CC3CCC3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s1;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27959.inp" -scrdir="/scratch/" chk=000106216.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000106216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 9 9 10 11 11 11 8 11 5 9 8 10 5 6 7 12 8 13 14 15 16 17 18 10 19 20 21 22 23 1.7817 1.8152 1.3369 1.3478 1.348 1.3478 1.5174 1.5307 1.5307 1.0924 1.3639 1.0958 1.0955 1.0958 1.0957 1.0954 1.0958 1.3776 1.083 1.0829 1.0935 1.0935 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 8 5 5 5 6 6 7 2 2 4 4 4 4 13 13 14 4 4 4 16 16 17 1 1 3 2 2 10 3 3 9 1 1 1 21 21 22 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 9 10 6 7 12 7 12 12 4 8 8 13 14 15 14 15 15 16 17 18 17 18 18 3 5 5 10 19 19 9 20 20 21 22 23 22 23 23 101.7516 115.0719 116.0539 111.5704 111.5796 111.8622 110.8633 105.3143 105.3124 114.6327 123.8683 121.4989 111.7239 110.7574 110.8861 107.7255 107.731 107.8545 110.8777 110.7549 111.723 107.8761 107.7307 107.717 115.8085 123.1258 121.0656 121.9717 116.1095 121.9188 121.9684 116.1031 121.9285 110.7926 108.8114 110.7869 108.2383 109.8924 108.2385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 9 9 5 5 10 10 8 8 6 6 7 7 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 2 2 4 4 2 2 19 19 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 8 8 11 11 11 5 5 9 9 8 8 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 3 5 21 22 23 4 8 10 19 1 5 9 20 2 8 2 8 2 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 3 1 3 3 20 3 20 -0.0084 179.9946 -61.1138 -179.9963 61.1244 179.9835 0.0199 -0.0144 179.9905 179.9988 -0.0042 0.0093 -179.9964 62.3353 -117.7002 -62.2885 117.6761 -179.9784 -0.0139 -63.1903 176.7108 57.0033 61.8333 -58.2656 -177.9731 175.248 55.1491 -64.5583 -56.9943 -176.7216 63.1925 177.9872 58.2599 -61.8259 64.5713 -55.156 -175.2419 179.9857 -0.0111 0.0245 -179.9723 0.0002 -179.9938 179.995 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22002 LenC2= 4252 LenP2D= 14463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.15D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00357 0.00360 0.00535 0.00612 0.01588 0.02087 0.02383 0.02384 0.02385 0.02422 0.02535 0.04072 0.04890 0.05542 0.05558 0.05683 0.05683 0.05732 0.09829 0.10355 0.12392 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16072 0.16173 0.16336 0.16632 0.17821 0.20175 0.22470 0.24894 0.24996 0.25019 0.25703 0.26684 0.27893 0.29359 0.29567 0.32056 0.34155 0.34159 0.34172 0.34189 0.34203 0.34253 0.34384 0.34412 0.34427 0.34566 0.35648 0.35686 0.45943 0.49378 0.51321 0.52628 0.56895 0.60235 RFO step: Lambda=-1.03039118D-05. 1 2 3 0.00243216 0.00000420 0.00000000 0.00000350 0.00000132 0.00000132 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 3.46031 3.54905 2.58128 2.58323 2.57106 2.57887 2.87868 2.93236 2.93236 2.09205 2.71529 2.08624 2.08897 2.08885 2.08886 2.08897 2.08624 2.66651 2.06822 2.06954 2.07669 2.08189 2.07669 1.75293 2.06977 2.04708 1.92225 1.92224 1.89506 1.93827 1.89251 1.89251 2.04120 2.08006 2.16193 1.91629 1.92348 1.94522 1.89906 1.89094 1.88786 1.94522 1.92349 1.91629 1.88784 1.89094 1.89906 2.06052 2.08772 2.13494 2.11775 2.04083 2.12460 2.11677 2.03793 2.12848 1.91818 1.83680 1.91818 1.93925 1.91112 1.93925 -0.00003 3.14158 -1.05220 3.14159 1.05220 3.14155 -0.00001 0.00000 3.14157 -3.14158 0.00000 0.00000 3.14158 1.07188 -2.06975 -1.07173 2.06982 -3.14152 0.00004 -1.03847 -3.13010 1.05685 1.09571 -0.99592 -3.09215 -3.10982 1.08174 -1.01450 -1.05693 3.13004 1.03840 3.09208 0.99586 -1.09578 1.01442 -1.08180 3.10975 3.14159 0.00001 0.00004 -3.14155 0.00000 -3.14158 -3.14157 0.00004 0.00002 0.00064 -0.00118 0.00002 -0.00133 0.00030 -0.00011 0.00008 0.00008 -0.00021 -0.00047 0.00000 -0.00022 -0.00011 -0.00011 -0.00022 0.00000 -0.00083 -0.00006 -0.00019 -0.00012 -0.00029 -0.00012 -0.00067 -0.00009 0.00023 -0.00003 -0.00003 0.00007 0.00008 -0.00005 -0.00005 -0.00026 0.00031 -0.00004 0.00024 0.00001 -0.00005 -0.00014 -0.00006 -0.00001 -0.00005 0.00001 0.00024 -0.00001 -0.00006 -0.00014 -0.00004 0.00017 -0.00013 -0.00002 0.00003 -0.00001 -0.00030 0.00007 0.00022 -0.00020 0.00000 -0.00020 0.00005 0.00029 0.00005 0.00000 0.00000 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00004 -0.00005 -0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00105 0.00195 -0.00006 -0.00019 -0.00097 0.00029 0.00028 0.00000 0.00000 -0.00020 0.00045 -0.00014 -0.00011 -0.00014 -0.00014 -0.00011 -0.00014 -0.00043 -0.00006 -0.00009 -0.00017 -0.00023 -0.00017 0.00004 0.00047 0.00035 -0.00003 -0.00003 -0.00003 -0.00011 0.00010 0.00010 0.00063 -0.00065 0.00002 -0.00075 0.00013 -0.00005 0.00026 0.00032 0.00012 -0.00005 0.00014 -0.00075 0.00012 0.00032 0.00026 0.00053 -0.00071 0.00017 -0.00001 0.00022 -0.00021 -0.00034 0.00040 -0.00006 -0.00107 -0.00034 -0.00107 0.00092 0.00056 0.00092 -0.00001 -0.00001 0.00034 0.00000 -0.00035 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00009 0.00010 0.00008 0.00002 0.00000 0.00307 0.00315 0.00294 0.00294 0.00301 0.00281 0.00307 0.00314 0.00293 -0.00294 -0.00315 -0.00308 -0.00281 -0.00302 -0.00295 -0.00294 -0.00314 -0.00307 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00254 -0.00213 0.00021 -0.00231 0.00058 -0.00057 0.00045 0.00044 -0.00049 -0.00080 0.00011 -0.00057 -0.00024 -0.00024 -0.00058 0.00011 -0.00133 -0.00009 -0.00048 -0.00028 -0.00077 -0.00028 -0.00314 -0.00047 0.00094 -0.00011 -0.00011 0.00048 0.00050 -0.00039 -0.00039 -0.00111 0.00098 0.00013 0.00194 -0.00023 -0.00023 -0.00104 -0.00013 -0.00036 -0.00023 -0.00024 0.00193 -0.00035 -0.00013 -0.00104 -0.00018 0.00091 -0.00074 0.00025 -0.00007 -0.00018 -0.00096 -0.00014 0.00110 -0.00099 -0.00032 -0.00099 0.00009 0.00196 0.00010 0.00006 0.00003 -0.00059 0.00000 0.00058 0.00008 -0.00001 -0.00001 0.00003 -0.00005 -0.00002 -0.00001 0.00000 0.00017 0.00027 -0.00032 -0.00021 -0.00007 0.00003 -0.00168 -0.00147 -0.00070 -0.00154 -0.00134 -0.00057 -0.00196 -0.00175 -0.00099 0.00075 0.00150 0.00172 0.00062 0.00137 0.00158 0.00103 0.00179 0.00200 0.00006 0.00003 -0.00004 -0.00008 0.00002 0.00001 -0.00002 -0.00003 0.00104 0.00449 -0.00219 0.00002 -0.00327 0.00088 -0.00029 0.00045 0.00044 -0.00068 -0.00034 -0.00002 -0.00069 -0.00038 -0.00038 -0.00069 -0.00002 -0.00175 -0.00015 -0.00057 -0.00044 -0.00100 -0.00044 -0.00310 0.00000 0.00129 -0.00014 -0.00014 0.00045 0.00039 -0.00029 -0.00029 -0.00049 0.00034 0.00015 0.00118 -0.00010 -0.00028 -0.00078 0.00019 -0.00024 -0.00029 -0.00010 0.00118 -0.00023 0.00019 -0.00078 0.00036 0.00021 -0.00056 0.00024 0.00015 -0.00040 -0.00131 0.00027 0.00104 -0.00207 -0.00066 -0.00207 0.00101 0.00252 0.00102 0.00005 0.00003 -0.00025 -0.00001 0.00024 0.00007 0.00000 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00010 0.00018 -0.00021 -0.00013 -0.00006 0.00003 0.00140 0.00168 0.00223 0.00140 0.00168 0.00223 0.00110 0.00138 0.00194 -0.00220 -0.00165 -0.00136 -0.00220 -0.00165 -0.00136 -0.00190 -0.00135 -0.00107 0.00005 0.00002 -0.00004 -0.00007 0.00002 0.00001 -0.00002 -0.00003 3.46135 3.55354 2.57908 2.58325 2.56779 2.57974 2.87839 2.93281 2.93280 2.09137 2.71495 2.08622 2.08828 2.08847 2.08848 2.08828 2.08622 2.66476 2.06807 2.06896 2.07625 2.08089 2.07625 1.74983 2.06977 2.04837 1.92211 1.92211 1.89551 1.93866 1.89222 1.89222 2.04072 2.08039 2.16208 1.91747 1.92339 1.94494 1.89827 1.89113 1.88762 1.94494 1.92339 1.91747 1.88761 1.89113 1.89828 2.06088 2.08793 2.13438 2.11799 2.04099 2.12420 2.11546 2.03820 2.12952 1.91611 1.83614 1.91611 1.94026 1.91364 1.94026 0.00003 -3.14158 -1.05246 3.14158 1.05244 -3.14157 -0.00001 -0.00001 -3.14158 3.14156 -0.00001 -0.00001 3.14158 1.07198 -2.06957 -1.07194 2.06969 -3.14157 0.00006 -1.03707 -3.12842 1.05909 1.09711 -0.99424 -3.08992 -3.10872 1.08312 -1.01256 -1.05912 3.12839 1.03704 3.08988 0.99420 -1.09714 1.01252 -1.08315 3.10868 -3.14155 0.00002 0.00000 3.14157 0.00002 -3.14157 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001331 0.000240 0.008249 0.002433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.455356e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 9 9 10 11 11 11 8 11 5 9 8 10 5 6 7 12 8 13 14 15 16 17 18 10 19 20 21 22 23 1.8311 1.8781 1.366 1.367 1.3605 1.3647 1.5233 1.5517 1.5517 1.1071 1.4369 1.104 1.1054 1.1054 1.1054 1.1054 1.104 1.4111 1.0945 1.0952 1.0989 1.1017 1.0989 -DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 A39 8 5 8 5 5 5 6 6 7 2 2 4 4 4 4 13 13 14 4 4 4 16 16 17 1 1 3 2 2 10 3 3 9 1 1 1 21 21 22 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 9 10 6 7 12 7 12 12 4 8 8 13 14 15 14 15 15 16 17 18 17 18 18 3 5 5 10 19 19 9 20 20 21 22 23 22 23 23 100.4357 118.5892 117.2889 110.1365 110.1363 108.579 111.0544 108.4327 108.4326 116.9524 119.1784 123.8692 109.7953 110.2075 111.4528 108.8079 108.343 108.1662 111.453 110.208 109.7954 108.1653 108.343 108.8081 118.059 119.6177 122.3233 121.3382 116.9311 121.7306 121.2819 116.7651 121.9531 109.9033 105.2407 109.9035 111.1107 109.4993 111.1106 -DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-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 11 11 8 8 8 9 9 5 5 10 10 8 8 6 6 7 7 12 12 5 5 5 7 7 7 12 12 12 5 5 5 6 6 6 12 12 12 2 2 4 4 2 2 19 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 8 8 11 11 11 5 5 9 9 8 8 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 3 5 21 22 23 4 8 10 19 1 5 9 20 2 8 2 8 2 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 3 1 3 3 20 3 -0.0016 -180.001 -60.2869 179.9998 60.2865 -180.0027 -0.0005 0.0003 -180.0011 180.0007 0.0 -0.0002 179.9992 61.4143 -118.5881 -61.4057 118.592 -179.9956 0.0021 -59.4999 -179.3412 60.5533 62.7795 -57.0618 -177.1673 -178.1798 61.9789 -58.1266 -60.5574 179.3379 59.4959 177.163 57.0583 -62.7836 58.1222 -61.9825 178.1756 -180.0003 0.0003 0.0021 180.0027 0.0001 -179.9994 -179.9985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:6,7,11,9,10,4,5,8,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.2,10.2/rA:23SN2N2CC3CCC3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s1;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.034087 0.000000 2.661361 2.804852 0.000000 3.136705 2.404354 3.759093 0.000000 2.773242 1.336868 2.361065 1.517446 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2.196834 1.095151 4.692119 5.837339 5.927544 7.152963 5.987566 5.987493 7.152902 5.927411 2.566242 0.000000 2.477918 5.282885 2.770078 5.303619 4.408729 6.112815 6.477623 3.023644 5.113201 4.007355 1.098937 4.896821 6.699771 6.917825 5.642176 6.301764 7.241117 7.044185 6.099501 4.342742 0.000000 2.414270 6.218518 3.978265 5.621518 5.099055 6.613333 6.613437 3.801049 6.306522 5.327698 1.101689 4.919453 7.388141 7.211268 6.266283 6.266464 7.211408 7.388201 7.360071 5.783886 1.814797 0.000000 2.477920 5.282889 2.770053 5.303620 4.408738 6.477561 6.112903 3.023643 5.113191 4.007329 1.098938 4.896797 7.044182 7.241026 6.301629 5.642334 6.917938 6.699822 6.099496 4.342700 1.794868 1.814797 0.000000 1.2030110 0.8097709 0.5437504 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= 139 139 139 139 140 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22002 LenC2= 4233 LenP2D= 14320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.39D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -818.709810571515 -818.762726032750 -0.052915461234 -818.915346116883 -0.152620084134 -818.919778768296 -0.004432651413 -818.934819853388 -0.015041085092 -818.935436779341 -0.000616925953 -818.935497202713 -0.000060423372 -818.935503170271 -0.000005967557 -818.935504228821 -0.000001058551 -818.935479702615 0.000024526207 -818.935479890292 -0.000000187677 -818.935479808336 0.000000081956 -818.935480077918 -0.000000269581 -818.935480087533 -0.000000009615 -818.935480088070 -0.000000000537 -818.935480088153 -0.000000000083 -818.935480088157 -0.000000000004 -818.935480088153 0.000000000005 -818.935480088 18 8.166187646626e+02 -3.330516123124e+03 9.919938113166e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.81570124e-01 8.58943884e-02 5.50964129e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019535230 -0.028544745 -0.000007426 -0.006127581 0.012732637 -0.000024844 0.014760364 0.004403723 -0.000007350 -0.007295447 -0.005536720 -0.000015405 -0.063702244 -0.032370649 0.000066276 -0.002293607 0.004323978 -0.006743367 -0.002281898 0.004408255 0.006647787 0.049223465 -0.002181828 -0.000004807 -0.017805408 0.023759820 -0.000001765 0.024220930 0.004789640 0.000004699 0.020023375 0.004692365 -0.000006460 0.011290664 -0.006146996 0.000000245 -0.001453097 0.005828820 0.000990320 -0.003779680 -0.005182211 0.000679101 0.002965185 -0.000969320 -0.006159220 0.002985253 -0.000989050 0.006223653 -0.003791242 -0.005226394 -0.000661165 -0.001438522 0.005820616 -0.000995594 -0.000492305 0.008453142 0.000001629 0.005172539 0.006808964 0.000001329 0.001216288 0.004599023 -0.001749758 -0.003090806 -0.008081324 -0.000000857 0.001229002 0.004608252 0.001762978 0.063702244 0.013184132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -818.949215619134 -818.949439665809 -0.000224046675 -818.949409543291 0.000030122518 -818.949447750238 -0.000038206947 -818.949449127062 -0.000001376825 -818.949388094275 0.000061032787 -818.949388375358 -0.000000281083 -818.949388250223 0.000000125135 -818.949388433438 -0.000000183215 -818.949388437252 -0.000000003814 -818.949388437996 -0.000000000744 -818.949388438028 -0.000000000033 -818.949388438036 -0.000000000008 -818.949388438044 -0.000000000009 -818.949388438 14 8.157777867624e+02 -3.302615361851e+03 9.786073665860e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.098464 -14.020481 -14.016283 -9.977516 -9.958909 -9.950870 -9.945375 -9.921186 -9.912433 -9.881315 -9.881304 -7.699645 -5.722934 -5.717345 -5.709355 -0.909790 -0.840322 -0.754136 -0.719124 -0.682739 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5.144423 5.244852 7.476497 22.357034 22.402412 22.547962 22.571619 22.608197 22.625912 22.675396 22.687419 31.483827 31.563730 191.737014 121.096015 22.045821 22.045718 15.954626 15.955158 15.955557 15.955287 15.956348 15.958129 15.956533 15.957753 18.392583 17.452467 17.461026 17.472434 1.791210 2.091384 1.692955 1.687321 1.661610 1.643550 1.349900 1.657972 1.963558 1.472468 1.458156 1.269522 1.317231 1.234361 1.072019 1.027931 1.018536 1.239167 1.497708 1.111007 1.023584 1.391677 1.277112 1.428866 1.351747 1.539243 1.374906 1.946049 1.906806 1.775881 1.859035 1.598219 1.920470 2.499641 2.015200 1.288396 1.128115 1.008437 1.179789 1.211387 1.284351 1.372696 1.245869 0.966584 1.145648 1.401993 1.279266 1.119479 1.146934 0.957498 1.280963 1.374823 1.405511 1.300382 1.151076 1.359975 1.346508 1.581867 1.560016 1.871043 1.557020 1.507833 1.565275 1.051661 1.707639 1.352061 2.110958 2.075285 2.050951 1.793102 2.563083 2.584909 2.603893 2.047817 2.180822 2.376529 1.596289 3.451302 2.824679 2.080946 2.122831 2.575393 2.565558 2.221323 2.258466 2.135512 2.119799 2.669527 2.721345 2.713287 2.806781 2.896296 2.679769 2.958231 3.178761 2.671774 2.808895 2.531788 2.749795 2.740324 2.752477 2.724332 2.581317 2.558712 2.918027 2.690466 2.708411 2.531077 3.006909 3.486080 3.330505 4.089459 13.839901 13.884107 13.874990 29.790804 57.406947 57.411528 57.392775 57.407159 57.391455 57.397146 57.394940 57.380239 80.070860 80.067415 495.301676 8.157777867624D+02 PT470.100S Fri Aug 4 00:28:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S N N C C C C C C C C H H H H H H H H H H H H 0.241257 0.018366 0.058804 -0.187184 0.382424 -0.710452 -0.710422 -0.501165 -0.324116 -0.311486 -0.859514 0.232367 0.238997 0.220417 0.219865 0.219884 0.220424 0.238990 0.247826 0.248603 0.282623 0.250854 0.282637 0.00000 -9.95087 -9.94537 -9.92119 -9.91243 -9.88132 -9.88130 -7.69965 -5.72293 -5.71735 -5.70936 -0.90979 -0.84032 -0.75414 -0.71912 -0.68274 -0.61999 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191.73701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09846 -14.02048 -14.01628 -9.97752 -9.95891 -9.95087 -9.94537 -9.92119 -9.91243 -9.88132 -9.88130 -7.69965 -5.72293 -5.71735 -5.70936 -0.90979 -0.84032 -0.75414 -0.71912 -0.68274 -0.61999 -0.61159 -0.60176 -0.55781 -0.52069 -0.48176 -0.45151 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0.20301 0.00853 -0.22126 -0.00003 0.09037 0.05966 -0.10188 0.06387 -0.00673 0.10873 0.02538 0.23943 0.00907 -0.07484 0.02709 -0.01946 0.03828 0.03177 0.30112 0.03856 0.06533 0.11237 -0.00191 0.08559 -0.15026 -0.35546 0.94856 -0.68096 0.10904 -0.96551 -0.02503 -0.14616 -0.17648 -1.89153 0.07990 0.79319 0.65083 -0.39364 -0.04340 -0.11607 -0.62698 -0.01310 0.32287 0.11089 0.35960 -0.01845 0.06958 -0.00512 0.09868 -0.01409 -0.17589 -0.00587 -0.00882 0.00249 -0.19267 -0.04070 0.00058 -0.00684 -0.01913 0.01259 0.00672 -0.00635 0.00026 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74106 1.22732 0.97824 1.00714 1.08151 0.85798 1.79102 1.79381 1.81024 0.21175 0.21173 0.20943 0.60852 0.63853 0.84546 0.38336 0.48768 0.93362 1.15978 0.83026 0.88969 0.76388 1.16090 0.94369 0.80940 0.29198 -0.10447 0.27990 1.15973 0.83034 0.88371 0.75211 1.15520 0.93949 0.83451 0.23857 -0.13377 0.29361 1.17431 0.81407 0.72534 0.60344 0.86525 0.89701 0.86345 0.06690 0.13855 0.03562 1.17446 0.81396 0.77078 0.35463 0.90953 0.87904 0.75195 -0.13501 -0.10818 0.21068 1.17427 0.81434 0.72652 0.69329 0.89461 0.93310 0.87287 0.20235 0.22753 0.15699 1.17427 0.81434 0.72652 0.69329 0.89461 0.93310 0.87287 0.20235 0.22752 0.15700 1.17442 0.81393 0.74540 0.71999 0.90317 0.85968 0.78997 0.17232 0.01966 0.26442 1.17440 0.81425 0.77104 0.46227 0.89259 0.93241 0.76915 0.12005 0.13570 0.22961 1.17443 0.81424 0.77352 0.45988 0.94259 0.88446 0.75947 0.16341 0.08906 0.22334 1.17429 0.81432 0.72892 0.80863 0.76734 0.95543 0.96666 0.13459 0.20612 0.26180 0.51607 0.25722 0.50785 0.25266 0.51097 0.27269 0.51079 0.26946 0.51079 0.26946 0.51097 0.27269 0.50785 0.25266 0.51412 0.24564 0.51436 0.24477 0.50517 0.21432 0.50575 0.25295 0.50517 0.21432 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S N N C C C C C C C C H H H H H H H H H H H H 0.181599 -0.025010 0.046486 -0.183944 0.378158 -0.695861 -0.695866 -0.462959 -0.301470 -0.284378 -0.818089 0.226714 0.239491 0.216344 0.219752 0.219750 0.216341 0.239497 0.240244 0.240868 0.280514 0.241304 0.280515 0.00000 4.13319405e-01 7.84548756e-02 -6.31420879e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0506 0.1994 0.0000 1.0693 -69.9578 -68.8100 -75.5628 1.0834 -0.0002 -0.0005 1.4857 2.6335 -4.1192 1.0834 -0.0002 -0.0005 -2.9786 79.1876 -0.0116 6.5543 -2.2770 -0.0023 -6.8533 18.4219 -0.0054 -0.0004 -1585.5304 -1012.3883 -261.5552 23.3511 0.0066 56.6633 0.0172 0.0039 0.0297 -403.3447 -322.4061 -242.4338 0.0043 0.0018 19.4808 0 -818.9493884 3.928E-9 4.056E-4 1.1046152,1.9579317,-3.0625469,0.8054839,-0.0001589,-0.0003369 C01 [X(C8H12N2S1)] 0.4133194 0.0784549 -0.0000063 @ -0.000742854 -0.000278622 -0.000000481 0.000075406 -0.001200812 0.000000095 -0.001151410 -0.001218230 0.000000036 0.000352110 -0.000115321 0.000000116 0.000358570 0.001225441 0.000003845 0.000019037 -0.000072017 -0.000032456 0.000019598 -0.000073775 0.000033737 0.000632676 0.000782876 -0.000000039 0.000751759 -0.000324934 -0.000002821 -0.000542375 0.000917253 0.000000403 0.001132251 0.000268366 0.000000550 -0.000215244 0.000132912 -0.000000216 -0.000123454 -0.000056039 -0.000110352 0.000119230 0.000190139 -0.000020309 -0.000061099 -0.000001019 0.000094583 -0.000060821 -0.000000020 -0.000096003 0.000119735 0.000190955 0.000018997 -0.000123636 -0.000056301 0.000110142 0.000043516 -0.000048825 0.000000958 -0.000082026 -0.000191378 -0.000000239 -0.000193187 -0.000161159 -0.000016037 -0.000134225 0.000251797 -0.000000151 -0.000193560 -0.000161287 0.000015641 156.164 AuxInfo=1/0/N:6,7,11,9,10,4,5,8,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.2,10.2/rA:23SN2N2CC3CCC3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s1;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000106216 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.164 0 1 AuxInfo=1/0/N:6,7,11,9,10,4,5,8,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.2,10.2/rA:23SN2N2CC3CCC3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s1;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20602.inp" -scrdir="/scratch/" chk=000106216-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 000106216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001223 0.000404 0.010482 0.004093 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.341267e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.2808125475 142 324 142 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:6,7,11,9,10,4,5,8,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.2,10.2/rA:23SN2N2CC3CCC3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s1;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.098790 0.000000 2.747329 2.830620 0.000000 3.207496 2.464267 3.861362 0.000000 2.831645 1.365952 2.450772 1.523332 0.000000 4.272413 3.011972 4.781898 1.551738 2.521102 0.000000 4.272506 3.011891 4.781886 1.551739 2.521100 2.558491 0.000000 1.831118 2.417473 1.360547 2.612434 1.436872 3.657759 3.657785 0.000000 4.552187 1.366988 2.419338 3.727113 2.349793 4.277421 4.277327 2.721151 0.000000 4.013727 2.422010 1.364678 4.277502 2.754513 5.017269 5.017207 2.327221 1.411057 0.000000 1.878078 5.249872 2.884623 4.973053 4.229500 5.989515 5.989601 2.850611 5.241170 4.228401 0.000000 2.575601 3.371202 4.038293 1.107066 2.149598 2.172519 2.172520 2.680677 4.497738 4.763687 4.445948 0.000000 5.042094 2.710595 4.995371 2.187924 2.760284 1.103992 2.822357 4.066826 3.935662 4.926195 6.655356 3.088941 0.000000 4.904539 4.023464 5.783081 2.194290 3.482910 1.105434 2.782971 4.577202 5.332220 6.085511 6.709586 2.523976 1.796576 0.000000 4.094359 3.373529 4.654371 2.210067 2.794594 1.105374 3.528337 3.612550 4.441682 4.985421 5.674409 2.517589 1.791294 1.790465 0.000000 4.094520 3.373465 4.654394 2.210072 2.794629 3.528339 1.105376 3.612625 4.441592 4.985372 5.674570 2.517566 3.844604 3.793891 4.388256 0.000000 4.904658 4.023392 5.783088 2.194300 3.482915 2.782953 1.105437 4.577243 5.332135 6.085464 6.709702 2.524009 3.154476 2.549506 3.793898 1.790457 0.000000 5.042145 2.710467 4.995311 2.187927 2.760250 2.822392 1.103993 4.066811 3.935512 4.926080 6.655396 3.088941 2.637100 3.154564 3.844611 1.791296 1.796580 0.000000 5.646557 2.102789 3.415043 4.567037 3.326152 4.937894 4.937783 3.815575 1.094456 2.193931 6.281839 5.440841 4.378779 5.960771 5.151078 5.150967 5.960661 4.378609 0.000000 4.846590 3.419806 2.099470 5.372653 3.849635 6.073231 6.073156 3.307759 2.196834 1.095151 4.692118 5.837339 5.927544 7.152962 5.987565 5.987493 7.152901 5.927411 2.566241 0.000000 2.477917 5.282885 2.770079 5.303618 4.408730 6.112815 6.477622 3.023644 5.113201 4.007355 1.098937 4.896821 6.699771 6.917825 5.642176 6.301764 7.241116 7.044186 6.099501 4.342742 0.000000 2.414270 6.218518 3.978265 5.621518 5.099056 6.613333 6.613437 3.801050 6.306522 5.327698 1.101690 4.919454 7.388141 7.211268 6.266283 6.266464 7.211408 7.388202 7.360071 5.783886 1.814797 0.000000 2.477920 5.282889 2.770052 5.303619 4.408738 6.477561 6.112902 3.023643 5.113190 4.007329 1.098937 4.896797 7.044182 7.241026 6.301628 5.642334 6.917937 6.699822 6.099495 4.342700 1.794868 1.814797 0.000000 C8H12N2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.164 AuxInfo=1/0/N:6,7,11,9,10,4,5,8,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.2,10.2/rA:23SN2N2CC3CCC3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s1s3s5;s2;s3s9;s1;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2030109 0.8097709 0.5437504 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22002 LenC2= 4233 LenP2D= 14320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.39D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -818.734757889733 -818.766626200549 -0.031868310816 -818.914059123900 -0.147432923351 -818.924479141256 -0.010420017356 -818.947970837716 -0.023491696460 -818.949140028488 -0.001169190772 -818.949251460320 -0.000111431832 -818.949263849646 -0.000012389326 -818.949265206905 -0.000001357260 -818.949345135421 -0.000079928516 -818.949344965367 0.000000170054 -818.949345240819 -0.000000275452 -818.949345372812 -0.000000131993 -818.949345382727 -0.000000009915 -818.949345382986 -0.000000000260 -818.949345383011 -0.000000000024 -818.949345383002 0.000000000008 -818.949345383018 -0.000000000015 -818.949345383 18 8.157780727569e+02 -3.302615939413e+03 9.786077087259e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.06D-15 1.39D-09 XBig12= 3.33D+02 1.19D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.06D-15 1.39D-09 XBig12= 1.06D+02 2.33D+00. 69 vectors produced by pass 2 Test12= 6.06D-15 1.39D-09 XBig12= 9.62D-01 1.07D-01. 69 vectors produced by pass 3 Test12= 6.06D-15 1.39D-09 XBig12= 3.50D-04 2.64D-03. 42 vectors produced by pass 4 Test12= 6.06D-15 1.39D-09 XBig12= 5.22D-08 4.73D-05. 6 vectors produced by pass 5 Test12= 6.06D-15 1.39D-09 XBig12= 4.69D-12 2.39D-07. 2 vectors produced by pass 6 Test12= 6.06D-15 1.39D-09 XBig12= 9.96D-16 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 326 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.121 -7.158 141.274 0.001 -0.005 70.272 257.065 -22.693 298.109 0.003 -0.013 105.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT802.500S Fri Aug 4 00:32:28 2017 -88.09845 -14.02048 -14.01628 -9.97751 -9.95889 -9.95087 -9.94537 -9.92118 -9.91242 -9.88131 -9.88130 -7.69964 -5.72293 -5.71734 -5.70935 -0.90979 -0.84032 -0.75413 -0.71912 -0.68274 -0.61999 -0.61158 -0.60176 -0.55781 -0.52069 -0.48175 -0.45151 -0.42563 -0.40050 -0.39780 -0.38607 -0.37797 -0.37576 -0.35512 -0.35250 -0.33386 -0.31289 -0.30364 -0.30199 -0.29477 -0.28049 -0.26237 -0.24888 -0.20144 -0.20018 -0.08511 -0.05882 -0.00179 0.02722 0.06171 0.09987 0.10969 0.12084 0.12564 0.13060 0.13193 0.14235 0.15676 0.16513 0.16528 0.16770 0.17790 0.19004 0.19279 0.19440 0.22238 0.22375 0.23339 0.24588 0.24703 0.25625 0.26869 0.29070 0.29381 0.30296 0.31115 0.32490 0.33593 0.33823 0.35007 0.35231 0.36713 0.37869 0.39706 0.39828 0.40087 0.42001 0.44539 0.46222 0.47037 0.48918 0.49346 0.51988 0.56407 0.59393 0.59795 0.62473 0.62718 0.65729 0.68588 0.69453 0.71219 0.73590 0.78203 0.80693 0.85453 0.89676 0.91014 0.94752 0.95400 0.98669 1.04811 1.06854 1.07129 1.07424 1.09352 1.11114 1.11419 1.14351 1.16066 1.18447 1.20681 1.23399 1.29048 1.36540 1.42171 1.56607 5.12564 5.14444 5.24486 7.47651 22.35704 22.40242 22.54796 22.57162 22.60820 22.62590 22.67540 22.68742 31.48383 31.56373 191.73702 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S N N C C C C C C C C H H H H H H H H H H H H 0.181496 -0.025311 0.046443 -0.184262 0.378733 -0.695775 -0.695779 -0.462870 -0.301455 -0.284313 -0.818091 0.226742 0.239455 0.216340 0.219722 0.219720 0.216338 0.239461 0.240241 0.240850 0.280506 0.241301 0.280507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S N N C C C C C C C C 0.181496 -0.025311 0.046443 0.042480 0.378733 -0.020257 -0.020260 -0.462870 -0.061214 -0.043463 -0.015777 0.00000 3.93164086e-01 1.50256420e-01 -6.52357086e-06 1.43120701e+02 -7.15801966e+00 1.41273672e+02 5.80194659e-04 -4.67868395e-03 7.02717674e+01 -11.4097 -0.0014 -0.0010 0.0010 11.5852 13.1628 19.8991 65.1776 86.0919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2904 65.1017 86.0747 125.3693 145.9418 178.4929 206.7765 210.7581 241.1358 268.4230 336.5209 351.9193 405.0103 474.6473 486.8197 569.4633 583.7921 652.1690 667.5983 795.3925 802.0198 852.0901 887.1532 923.8473 942.1378 960.5554 978.0581 986.6996 1010.1036 1042.1834 1081.9720 1108.2373 1146.4251 1185.2187 1232.7391 1263.3722 1297.7298 1315.3183 1345.9816 1371.7306 1375.6948 1390.5977 1412.1427 1434.0502 1449.8219 1462.2283 1470.8015 1476.5361 1488.2086 1497.4359 1500.4594 2980.5592 2982.1460 3004.9470 3021.9413 3075.3375 3079.3164 3090.1090 3096.2530 3133.5216 3146.0595 3152.8468 3160.9678 2.8161 3.8762 4.4315 1.0572 3.7100 2.8393 2.8286 1.1035 1.3779 2.0220 4.2153 3.6808 5.8953 8.2614 4.2297 3.6219 4.7806 4.3928 7.0566 7.9462 5.3229 1.2240 2.8022 1.1564 1.4619 1.4794 1.1800 1.3257 3.8096 2.7596 1.7524 2.6235 2.3173 2.2939 6.1230 2.3530 1.3193 1.8217 1.1464 1.1885 1.6427 1.3367 1.8315 1.0526 1.0591 1.0448 1.0491 1.0483 1.5777 2.9616 3.2742 1.0344 1.0352 1.0837 1.0283 1.1006 1.0997 1.1009 1.1000 1.0877 1.1040 1.1053 1.0992 0.0006 0.0097 0.0193 0.0098 0.0466 0.0533 0.0713 0.0289 0.0472 0.0858 0.2813 0.2686 0.5698 1.0966 0.5906 0.6920 0.9599 1.1008 1.8530 2.9619 2.0173 0.5236 1.2994 0.5815 0.7645 0.8042 0.6651 0.7604 2.2901 1.7659 1.2087 1.8984 1.7944 1.8985 5.4822 2.2127 1.3091 1.8569 1.2237 1.3176 1.8317 1.5230 2.1519 1.2754 1.3116 1.3162 1.3372 1.3466 2.0587 3.9126 4.3432 5.4143 5.4239 5.7656 5.5329 6.1329 6.1438 6.1935 6.2134 6.2924 6.4382 6.4736 6.4708 0.3620 3.4847 0.0060 0.2293 2.2859 0.5295 0.4315 0.0087 0.2722 0.5573 8.0279 1.7350 6.0057 3.3827 3.3877 0.0253 2.8069 2.3825 2.1698 0.0033 8.1709 31.8338 5.0491 5.1109 0.0064 0.0533 6.9490 5.6965 30.5509 19.2715 18.1364 0.3054 51.5469 19.5623 14.4959 2.5721 0.0611 50.7160 0.4638 16.5888 48.7858 12.7081 21.0249 14.2704 20.4431 6.0803 1.8476 14.9928 36.1965 35.2697 2.7098 35.8068 32.6942 14.3214 21.5903 19.1543 55.9760 3.5236 37.9118 1.7305 8.5274 10.6495 46.5821 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 0.08 0.20 -0.13 -0.04 -0.20 0.13 -0.04 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.29 0.20 -0.14 -0.23 0.21 -0.13 -0.06 0.35 -0.21 0.06 -0.35 0.21 0.06 -0.21 0.13 -0.06 -0.20 0.14 -0.23 0.00 0.00 0.06 0.00 0.00 -0.03 -0.05 0.00 -0.13 0.00 0.00 -0.15 0.05 0.00 -0.13 0.00 0.00 0.21 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.01 -0.01 0.08 -0.06 0.01 -0.08 -0.06 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.32 0.00 0.00 -0.13 0.00 0.09 0.00 -0.01 0.09 -0.11 -0.01 0.14 -0.06 0.01 -0.14 -0.06 0.01 -0.09 -0.11 0.00 -0.09 0.00 0.00 0.00 -0.03 0.00 0.00 -0.05 -0.22 -0.16 -0.48 0.00 0.00 -0.30 0.22 0.16 -0.48 0.00 0.00 -0.06 0.00 0.00 -0.24 0.00 0.00 0.29 0.00 0.00 0.01 0.00 0.00 -0.08 -0.04 -0.13 0.05 0.04 0.13 0.05 0.00 0.00 0.08 0.00 0.00 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