Gaussian 09 GINC-KIMIK2125 CBGUSER 000035265 EM64L-G09RevD.01 5-May-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 266.51499999999993 0 1 AuxInfo=1/0/N:14,11,9,13,10,12,1,2,3,8,6,5,7,4/E:(7,8,9)/CRV:3.3,4.3,5.3,11.2,12.2,13.2/rA:21ClClClSN2N2N2NC3C3CCC3CHHHHHHH/rB:;;;;;;;s5s6;s4s5s7;s4;s1s2s3s9;s6s7s8;s11;s11;s11;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1108.inp" -scrdir="/scratch/" chk=000035265.chk nprocshared=8 mem=31GB #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 000035265 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 32 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 11 11 11 14 14 14 12 12 12 10 11 9 10 9 13 10 13 13 20 21 12 14 15 16 17 18 19 1.8106 1.8086 1.81 1.7805 1.8155 1.3428 1.3428 1.3428 1.3427 1.3427 1.3428 1.4118 1.0106 1.0106 1.4907 1.5169 1.095 1.095 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 10 13 13 20 5 5 6 4 4 5 4 4 4 14 14 15 1 1 1 2 2 3 6 6 7 11 11 11 17 17 18 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 10 13 13 20 21 21 6 12 12 5 7 7 14 15 16 15 16 16 2 3 9 3 9 9 7 8 8 17 18 19 18 19 19 101.7866 113.363 113.3708 113.3731 119.4648 119.4509 121.0842 126.6296 116.679 116.6914 116.6809 116.6839 126.6353 110.5608 109.5928 109.5893 109.2534 109.2525 108.5591 105.5658 107.8664 110.8419 105.7783 115.7382 110.6093 126.6283 116.7001 116.6716 111.5436 111.5414 109.9145 108.5421 107.5709 107.5649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 10 10 9 9 13 13 9 9 13 13 10 10 20 20 21 21 5 5 5 6 6 6 4 4 4 15 15 15 16 16 16 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 11 11 11 9 9 10 10 9 9 13 13 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 5 7 14 15 16 6 12 4 7 5 12 7 8 4 5 6 8 6 7 6 7 1 2 3 1 2 3 17 18 19 17 18 19 17 18 19 0.001 -179.9876 179.9961 -59.5173 59.5129 0.0006 179.9505 -179.9751 0.0122 -0.002 -179.9518 -0.0092 -179.9742 179.9659 -0.0214 0.0197 179.9847 179.9525 -0.016 0.023 -179.9456 -119.9669 0.1847 120.4364 59.988 -179.8603 -59.6086 -60.7766 60.7841 179.9993 178.5343 -59.905 59.3102 59.9075 -178.5318 -59.3165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 126 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 21 21 21 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= 6555 NPrTT= 31187 LenC2= 5581 LenP2D= 17120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.40D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00543 0.00628 0.00889 0.01535 0.01535 0.01639 0.01956 0.02059 0.02448 0.02449 0.02449 0.04377 0.05166 0.05512 0.05821 0.10201 0.11009 0.11655 0.13540 0.15660 0.16000 0.16000 0.16013 0.16061 0.17394 0.22075 0.24998 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25073 0.25319 0.25399 0.25894 0.27353 0.28970 0.30502 0.32689 0.33880 0.34208 0.34231 0.34242 0.34252 0.35023 0.45696 0.45872 0.45895 0.51917 0.53286 0.55825 0.56587 0.56962 0.57569 RFO step: Lambda=-1.49503094D-05. 1 2 3 0.00378385 0.00000821 0.00000000 0.00000833 0.00000586 0.00000586 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.52932 3.49170 3.52890 3.40238 3.59167 2.56450 2.60227 2.55860 2.61163 2.56924 2.60119 2.57408 1.92309 1.92334 2.90504 2.90232 2.08009 2.08009 2.08744 2.08744 2.08900 1.76513 1.99262 1.99367 2.00273 2.08194 2.07826 2.12299 2.21100 2.06147 2.01072 2.07182 2.02214 2.18923 1.89071 1.87437 1.87437 1.96535 1.96534 1.88947 1.89421 1.89805 1.90477 1.89413 1.96587 1.90573 2.17713 2.04658 2.05948 1.94985 1.94988 1.90471 1.89098 1.88304 1.88304 0.00029 -3.14088 3.14107 -1.01492 1.01390 0.00006 3.14100 -3.14118 -0.00006 0.00000 -3.14096 -0.00006 -3.14153 3.14114 0.00000 0.00007 3.14153 -3.14158 0.00013 -0.00006 -3.14153 -2.10125 0.00375 2.10931 1.03976 -3.13842 -1.03286 -1.06084 1.06073 3.14155 -3.13123 -1.00965 1.07117 1.00954 3.13111 -1.07125 -0.00030 -0.00041 -0.00032 -0.00040 0.00112 -0.00002 0.00041 0.00012 -0.00018 -0.00071 -0.00105 0.00092 -0.00011 -0.00009 -0.00019 -0.00078 -0.00016 -0.00016 -0.00015 -0.00015 -0.00018 -0.00075 0.00029 0.00017 -0.00003 0.00011 0.00004 -0.00015 -0.00074 0.00029 0.00045 -0.00010 0.00016 -0.00006 -0.00006 -0.00013 -0.00014 0.00009 0.00009 0.00011 -0.00003 0.00014 -0.00029 -0.00001 0.00050 -0.00031 0.00038 -0.00005 -0.00033 0.00006 0.00006 0.00011 -0.00003 -0.00011 -0.00011 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00000 0.00010 -0.00009 0.00000 0.00010 -0.00003 0.00003 0.00000 0.00012 0.00017 0.00015 -0.00018 -0.00012 -0.00015 0.00014 -0.00053 0.00014 0.00023 0.00292 -0.00033 0.00024 -0.00036 0.00057 -0.00012 0.00049 0.00006 -0.00002 -0.00001 0.00005 -0.00047 -0.00019 -0.00019 -0.00012 -0.00012 0.00001 0.00067 -0.00048 -0.00066 0.00017 0.00027 0.00013 -0.00039 0.00111 -0.00061 -0.00050 -0.00002 0.00003 -0.00002 -0.00023 -0.00137 -0.00137 0.00100 0.00100 0.00077 -0.00001 -0.00030 0.00016 -0.00001 0.00000 0.00015 -0.00013 -0.00005 0.00018 -0.00029 -0.00029 0.00036 0.00021 0.00002 0.00002 0.00004 0.00010 -0.00002 0.00024 -0.00028 0.00000 -0.00001 0.00004 -0.00003 0.00003 0.00003 -0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00004 0.00005 0.00014 -0.00004 0.00005 0.00014 0.00007 -0.00008 0.00000 0.00132 0.00117 0.00125 -0.00118 -0.00133 -0.00125 -0.00085 -0.00159 -0.00090 -0.00156 0.00604 0.00005 0.00106 0.00035 -0.00001 -0.00135 -0.00183 0.00169 -0.00020 -0.00017 -0.00011 -0.00274 -0.00045 -0.00045 -0.00039 -0.00039 -0.00046 -0.00378 0.00156 0.00082 -0.00070 0.00075 0.00020 -0.00095 -0.00270 0.00114 0.00156 -0.00045 0.00059 -0.00015 -0.00154 -0.00263 -0.00267 0.00169 0.00168 0.00300 0.00020 -0.00017 -0.00139 0.00026 0.00248 -0.00143 0.00117 0.00001 -0.00118 0.00051 0.00051 0.00038 0.00027 -0.00088 -0.00089 -0.00054 -0.00180 -0.00025 -0.00064 0.00018 -0.00022 -0.00042 -0.00078 0.00061 -0.00023 -0.00004 0.00038 -0.00008 0.00087 -0.00048 -0.00005 0.00041 0.00019 -0.00024 0.00010 -0.00032 -0.00042 0.00048 0.00144 -0.00060 0.00030 0.00126 -0.00052 0.00055 0.00001 0.00273 0.00380 0.00326 -0.00382 -0.00275 -0.00329 -0.00071 -0.00212 -0.00076 -0.00133 0.00896 -0.00028 0.00130 -0.00001 0.00057 -0.00147 -0.00134 0.00175 -0.00022 -0.00018 -0.00006 -0.00321 -0.00064 -0.00064 -0.00051 -0.00051 -0.00045 -0.00310 0.00108 0.00016 -0.00053 0.00102 0.00032 -0.00134 -0.00159 0.00053 0.00106 -0.00046 0.00062 -0.00016 -0.00177 -0.00400 -0.00404 0.00268 0.00266 0.00373 0.00019 -0.00047 -0.00123 0.00025 0.00247 -0.00127 0.00105 -0.00005 -0.00100 0.00022 0.00021 0.00074 0.00048 -0.00087 -0.00087 -0.00050 -0.00170 -0.00027 -0.00040 -0.00010 -0.00022 -0.00043 -0.00074 0.00058 -0.00021 -0.00001 0.00036 -0.00008 0.00084 -0.00045 -0.00005 0.00038 0.00019 -0.00021 0.00008 -0.00033 -0.00046 0.00053 0.00157 -0.00065 0.00035 0.00139 -0.00045 0.00048 0.00001 0.00405 0.00498 0.00451 -0.00501 -0.00409 -0.00455 3.52861 3.48959 3.52814 3.40105 3.60063 2.56422 2.60357 2.55859 2.61220 2.56776 2.59985 2.57583 1.92287 1.92316 2.90497 2.89911 2.07945 2.07944 2.08694 2.08693 2.08854 1.76203 1.99370 1.99383 2.00220 2.08296 2.07858 2.12165 2.20940 2.06200 2.01178 2.07136 2.02276 2.18906 1.88894 1.87037 1.87033 1.96803 1.96800 1.89320 1.89440 1.89758 1.90354 1.89438 1.96834 1.90446 2.17817 2.04654 2.05848 1.95007 1.95009 1.90545 1.89146 1.88217 1.88217 -0.00021 3.14061 3.14080 -1.01533 1.01380 -0.00017 3.14057 3.14126 0.00053 -0.00021 -3.14097 0.00029 3.14158 -3.14121 -0.00045 0.00001 -3.14128 -3.14140 -0.00008 0.00002 3.14133 -2.10172 0.00428 2.11088 1.03912 -3.13807 -1.03147 -1.06129 1.06121 3.14156 -3.12717 -1.00467 1.07568 1.00453 3.12702 -1.07581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001122 0.000293 0.009962 0.003788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.699277e-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 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 11 11 11 14 14 14 12 12 12 10 11 9 10 9 13 10 13 13 20 21 12 14 15 16 17 18 19 1.8676 1.8477 1.8674 1.8005 1.9006 1.3571 1.3771 1.354 1.382 1.3596 1.3765 1.3621 1.0177 1.0178 1.5373 1.5358 1.1007 1.1007 1.1046 1.1046 1.1055 -DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 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 10 9 9 10 13 13 20 5 5 6 4 4 5 4 4 4 14 14 15 1 1 1 2 2 3 6 6 7 11 11 11 17 17 18 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 10 13 13 20 21 21 6 12 12 5 7 7 14 15 16 15 16 16 2 3 9 3 9 9 7 8 8 17 18 19 18 19 19 101.1346 114.1686 114.2291 114.748 119.2865 119.0754 121.6381 126.6808 118.1133 115.2059 118.7065 115.86 125.4334 108.3297 107.3933 107.3937 112.6064 112.6054 108.2586 108.5305 108.7502 109.1354 108.5255 112.6361 109.1906 124.7401 117.2605 117.9994 111.718 111.7198 109.132 108.3452 107.8902 107.8905 -DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 11 11 10 10 10 10 10 9 9 13 13 9 9 13 13 10 10 20 20 21 21 5 5 5 6 6 6 4 4 4 15 15 15 16 16 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 10 10 11 11 11 9 9 10 10 9 9 13 13 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 5 7 14 15 16 6 12 4 7 5 12 7 8 4 5 6 8 6 7 6 7 1 2 3 1 2 3 17 18 19 17 18 19 17 18 0.0168 180.0409 179.9703 -58.1508 58.0923 0.0032 179.9659 180.0235 -0.0032 -0.0001 -179.9636 -0.0037 180.0038 -180.026 -0.0001 0.0038 -180.0038 -179.9995 0.0074 -0.0032 180.0037 -120.393 0.2149 120.8546 59.5739 -179.8183 -59.1786 -60.7818 60.7754 179.9975 -179.406 -57.8489 61.3733 57.8424 179.3996 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.51499999999993 AuxInfo=1/0/N:14,11,9,13,10,12,1,2,3,8,6,5,7,4/E:(7,8,9)/CRV:3.3,4.3,5.3,11.2,12.2,13.2/rA:21ClClClSN2N2N2NC3C3CCC3CHHHHHHH/rB:;;;;;;;s5s6;s4s5s7;s4;s1s2s3s9;s6s7s8;s11;s11;s11;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882153 0.000000 2.926637 2.885716 0.000000 6.256700 5.213546 6.258021 0.000000 3.718435 2.910821 3.718338 2.668465 0.000000 3.125490 4.036432 3.116257 4.461565 2.399619 0.000000 5.104031 5.217878 5.099068 2.668373 2.399516 2.399465 0.000000 5.223465 6.328948 5.213113 5.012009 4.092985 2.345167 2.344846 0.000000 2.724136 2.799044 2.719840 3.889473 1.342839 1.342839 2.681036 3.538200 0.000000 4.759156 4.249920 4.757525 1.780540 1.342831 2.681025 1.342664 3.537866 2.244226 0.000000 6.122386 4.375682 6.127397 1.815509 2.814215 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0.79793 0.97458 0.07676 0.09258 0.30363 1.17462 0.81362 0.69271 1.18616 0.82378 0.86894 0.78689 0.20608 0.21157 0.15552 1.17438 0.81426 0.78617 0.21778 0.89327 0.87545 0.78294 0.20971 0.06457 0.17519 1.17418 0.81435 0.72267 0.68212 0.86237 0.93119 0.93854 0.11020 0.22410 0.21094 0.51090 0.20531 0.51093 0.20526 0.51271 0.25718 0.51271 0.25718 0.51174 0.25601 0.49021 0.17068 0.49005 0.17006 0.9822 2.0107 0.0029 2.2378 -106.1243 -99.6435 -110.1467 -15.4319 -0.0054 0.0082 -0.8194 5.6613 -4.8419 -15.4319 -0.0054 0.0082 72.5890 173.7400 -0.0133 -9.8638 30.9085 0.0416 13.3440 32.2783 -0.0051 -0.0265 -3542.3655 -1835.8971 -432.1319 -334.9484 -0.1074 -374.1758 -0.1765 0.0877 -0.0220 -914.5263 -667.9010 -449.2133 0.0340 0.1204 -62.6923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.51499999999993 AuxInfo=1/0/N:14,11,9,13,10,12,1,2,3,8,6,5,7,4/E:(7,8,9)/CRV:3.3,4.3,5.3,11.2,12.2,13.2/rA:21ClClClSN2N2N2NC3C3CCC3CHHHHHHH/rB:;;;;;;;s5s6;s4s5s7;s4;s1s2s3s9;s6s7s8;s11;s11;s11;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015893 0.000000 3.036026 3.015618 0.000000 6.402932 5.312112 6.409548 0.000000 3.802806 2.932323 3.807346 2.742217 0.000000 3.139479 4.070411 3.136512 4.535300 2.422815 0.000000 5.172548 5.275025 5.174561 2.688035 2.432208 2.443929 0.000000 5.212634 6.356257 5.209654 5.034185 4.099278 2.343058 2.347474 0.000000 2.780930 2.822020 2.781680 3.970271 1.357074 1.353955 2.724027 3.541517 0.000000 4.860289 4.304180 4.864538 1.800464 1.377062 2.734990 1.359581 3.553015 2.295254 0.000000 6.305186 4.457684 6.313993 1.900630 2.904239 5.261365 4.142220 6.411801 4.251051 2.859327 0.000000 1.867636 1.847729 1.867413 5.225210 2.484147 2.443205 4.261090 4.786262 1.537279 3.717709 5.039100 0.000000 4.391146 5.113462 4.390144 3.955104 2.737176 1.382014 1.376490 1.362147 2.297601 2.304359 5.146448 3.696416 0.000000 7.775718 5.788477 7.785633 2.794140 4.434793 6.761293 5.396074 7.728650 5.785175 4.225812 1.535843 6.543620 6.529115 0.000000 6.111288 3.937932 5.659827 2.464709 2.737331 5.082258 4.286562 6.432095 3.990433 2.984727 1.100736 4.619081 5.134057 2.206837 0.000000 5.648244 3.939663 6.117232 2.464714 2.736685 5.081093 4.285756 6.430933 3.989452 2.984194 1.100735 4.617840 5.132953 2.206825 1.783943 0.000000 8.149308 6.443873 8.486030 2.994005 4.919856 7.146484 5.605512 7.931232 6.258987 4.549607 2.198769 7.103140 6.800293 1.104627 3.126867 2.565476 0.000000 8.478182 6.442882 8.161173 2.993971 4.920250 7.147342 5.606122 7.932175 6.259653 4.549963 2.198791 7.104006 6.801134 1.104627 2.565556 3.126874 1.791229 0.000000 8.022698 5.763684 8.033270 3.787325 4.971639 7.377331 6.276555 8.570787 6.274467 5.021696 2.166502 6.804347 7.312894 1.105451 2.548476 2.548493 1.786745 1.786748 0.000000 6.158939 7.173768 6.156943 5.078267 4.687140 3.269983 2.527515 1.017654 4.354796 3.871685 6.663198 5.697238 2.060886 7.856677 6.776197 6.775111 7.976696 7.977606 8.779790 0.000000 5.056500 6.568160 5.051212 5.949653 4.674024 2.512737 3.270388 1.017789 3.851120 4.360537 7.204950 4.848415 2.058832 8.581002 7.155022 7.153761 8.818062 8.819093 9.371446 1.777113 0.000000 0.5391922 0.2940106 0.2171396 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= 178 178 178 178 178 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 6555 NPrTT= 31187 LenC2= 5553 LenP2D= 16957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.80D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2228.87929063393 -2228.83676955429 0.042521079643 -2229.09142668443 -0.254657130143 -2229.07776585399 0.013660830438 -2229.13676820088 -0.059002346886 -2229.14779694067 -0.011028739797 -2229.14816666057 -0.000369719895 -2229.14823499615 -0.000068335582 -2229.14823656569 -0.000001569539 -2229.14823852470 -0.000001959011 -2229.14845798107 -0.000219456370 -2229.14845826642 -0.000000285355 -2229.14845800645 0.000000259970 -2229.14845833364 -0.000000327187 -2229.14845834159 -0.000000007954 -2229.14845834224 -0.000000000645 -2229.14845834229 -0.000000000050 -2229.14845834230 -0.000000000006 -2229.14845834 18 2.223134015779e+03 -8.009005874597e+03 2.190827614216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626628. IVT= 124984 IEndB= 124984 NGot= 4160749568 MDV= 4009392449 LenX= 4009392449 LenY= 4009357412 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.86444338e-01 7.91057103e-01 1.15675708e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 16 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.015003112 0.006314137 -0.023585378 0.021008973 -0.014447553 0.000344863 -0.015194597 0.005932870 0.023572330 0.009033325 0.029383314 -0.000006010 -0.006651832 -0.016450899 -0.000008572 -0.017970993 -0.016219811 -0.000062323 0.016225256 0.007827961 -0.000036107 0.015797838 -0.032388809 0.000001599 0.001079427 -0.005167837 -0.000302704 0.029178868 0.005820242 0.000007907 -0.000060278 -0.027988222 0.000047824 -0.010135776 -0.015671633 0.000013970 -0.029945504 0.069041609 0.000065072 0.007655363 0.003927064 0.000005251 -0.005757574 -0.000469581 0.001740623 -0.005780059 -0.000493851 -0.001773315 0.004071765 0.002438041 -0.004449869 0.004077345 0.002448390 0.004444278 -0.000298817 -0.006110552 -0.000002545 0.004764916 0.003876952 -0.000009631 -0.006094531 -0.001601832 -0.000007262 0.069041609 0.014809603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2229.16427078147 -2229.16436814457 -0.000097363097 -2229.16434931268 0.000018831890 -2229.16438212139 -0.000032808716 -2229.16438452668 -0.000002405287 -2229.16457904377 -0.000194517091 -2229.16457907139 -0.000000027616 -2229.16457886611 0.000000205274 -2229.16457937449 -0.000000508379 -2229.16457939158 -0.000000017085 -2229.16457939317 -0.000000001596 -2229.16457939330 -0.000000000122 -2229.16457939332 -0.000000000027 -2229.16457939335 -0.000000000029 -2229.16457939 14 2.222253499662e+03 -7.955457756038e+03 2.164769745838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626628. IVT= 124984 IEndB= 124984 NGot= 4160749568 MDV= 4009392449 LenX= 4009392449 LenY= 4009357412 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V V V V V V V V V V V V V V V V V V -100.722008 -100.720922 -100.720921 -88.109780 -14.048056 -14.029805 -14.029238 -14.028393 -10.083721 -10.041052 -10.021388 -10.020300 -9.936144 -9.903802 -9.200713 -9.199518 -9.199504 -7.711215 -7.027633 -7.026339 -7.026337 -7.012390 -7.011876 -7.011279 -7.011275 -7.010846 -7.010842 -5.734263 -5.728565 -5.721475 -0.976340 -0.896075 -0.871282 -0.840219 -0.821726 -0.761845 -0.760819 -0.747001 -0.683768 -0.663832 -0.615925 -0.573148 -0.548906 -0.546618 -0.502201 -0.479091 -0.448016 -0.445390 -0.420669 -0.419999 -0.414025 -0.412611 -0.359610 -0.352250 -0.347589 -0.330531 -0.328508 -0.320533 -0.300851 -0.299095 -0.298645 -0.288519 -0.278226 -0.273443 -0.263038 -0.242892 -0.236712 -0.233160 -0.221618 -0.112926 -0.089020 -0.074957 -0.044838 -0.020834 -0.009306 0.023795 0.049797 0.054629 0.092407 0.101661 0.107736 0.136329 0.151205 0.158855 0.162463 0.171849 0.179176 0.183373 0.188097 0.224835 0.234007 0.248439 0.261975 0.262376 0.268568 0.284462 0.285220 0.300342 0.311780 0.314191 0.333946 0.347604 0.361698 0.368285 0.375176 0.386870 0.400069 0.421464 0.427104 0.442751 0.482744 0.496018 0.501703 0.515017 0.524080 0.555314 0.559474 0.564523 0.577019 0.598589 0.600654 0.630346 0.642083 0.654383 0.655739 0.682103 0.683608 0.695150 0.733254 0.740253 0.744078 0.769273 0.770449 0.777165 0.799870 0.831371 0.877925 0.892852 0.902875 0.911417 0.920489 0.961818 0.976886 0.993363 1.047283 1.061577 1.073613 1.094047 1.096518 1.112524 1.172451 1.271495 1.284542 1.365333 1.400383 1.469765 5.109923 5.124445 5.242612 5.851056 5.854737 5.877275 5.886091 5.888558 5.899683 5.901506 5.901659 5.911362 7.434826 8.614237 8.686251 8.741226 22.376919 22.413138 22.427729 22.515455 22.522968 22.619093 31.422619 31.465941 31.506982 31.536935 191.696052 217.490901 217.563518 217.626685 137.016881 137.016938 137.016944 121.095902 22.045484 22.044527 22.044933 22.045240 15.961118 15.957541 15.955573 15.955958 15.957681 15.957227 21.398328 21.398399 21.398428 18.392164 20.477986 20.478292 20.478316 20.498029 20.498752 20.498017 20.498099 20.498623 20.498644 17.452039 17.461265 17.471437 1.803025 1.965659 2.065754 2.309523 2.144884 3.100887 3.153696 1.884122 1.715507 2.090791 1.901195 1.900513 1.611681 1.903116 1.884963 1.642075 1.492980 1.757786 1.395821 1.671513 1.242623 1.965748 1.361153 1.381073 1.479770 1.460654 2.007605 1.270288 2.326519 2.289169 1.828872 2.286404 2.429638 2.496375 2.633360 1.808193 1.981732 2.112128 1.901189 2.085223 3.036754 2.012562 2.667307 2.457035 1.953475 2.627631 1.413092 2.367891 1.413999 1.238823 1.073287 2.159450 2.086845 1.124180 1.215273 1.484049 0.981157 1.732117 1.647656 1.215387 1.725691 1.506834 1.324119 1.954710 1.661551 1.234819 1.577117 2.126662 1.698712 1.678695 2.316631 1.482919 2.204029 2.140015 2.495250 2.019722 1.726578 2.432330 2.543935 3.076692 3.028058 2.759054 2.047562 2.475499 3.732002 3.014313 2.163473 2.610219 2.817286 2.514524 2.866031 2.840124 2.621707 2.340620 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-0.04587 -0.14054 0.18734 -0.04471 -0.00011 0.00078 0.24504 -0.04954 -0.00047 -0.18658 0.08084 -0.18417 0.00369 0.00052 -0.06990 -0.27466 0.03217 0.60314 0.05601 -0.45153 -0.99827 0.05997 -1.03961 0.04990 -1.00668 -0.65522 -0.09662 1.09178 0.07014 0.48917 -1.31850 -0.01814 1.22462 -0.00854 -0.60523 0.39807 0.01097 0.00009 -0.05277 -0.38357 -0.00157 -0.26704 0.44727 -0.12523 0.40501 -0.60098 -0.15400 0.52988 0.00000 -0.00125 0.05530 -0.00004 0.00592 -0.00427 0.03041 0.00005 -0.00010 -0.00021 -0.00126 0.00425 -0.00725 -0.08354 -0.00005 0.02164 -0.00550 0.05888 0.00030 -0.00398 0.00239 0.00433 -0.00883 -0.00462 -0.01912 0.01557 -0.00080 -0.01728 -0.00001 0.00435 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74388 1.22396 0.97492 1.01112 1.09563 0.91204 1.79537 1.80359 1.78747 0.22803 0.22716 0.22885 0.82796 0.93530 0.72532 0.79940 0.95215 0.62597 0.74387 1.22396 0.97503 1.01052 1.09885 0.90250 1.79682 1.78662 1.80310 0.22771 0.22881 0.22715 0.84874 0.71596 0.92958 0.79250 0.62698 0.93791 0.74388 1.22396 0.97492 1.01112 1.09565 0.91198 1.79521 1.80360 1.78763 0.22805 0.22716 0.22883 0.82584 0.93539 0.72742 0.79623 0.95202 0.62894 0.74108 1.22728 0.97859 1.00684 1.09085 0.84761 1.79111 1.79453 1.80908 0.21165 0.21112 0.20931 0.61010 0.65484 0.83380 0.36618 0.44785 0.88641 1.15974 0.83026 0.88740 0.73536 0.95398 1.09509 0.88870 -0.06806 0.18487 0.30360 1.15972 0.83033 0.88733 0.72804 1.13472 0.90682 0.90012 0.29515 -0.11117 0.29514 1.15970 0.83037 0.88524 0.72471 0.96412 1.07592 0.90411 -0.01162 0.17559 0.29948 1.15907 0.83133 0.82571 0.72259 1.00084 0.96995 1.18509 0.19338 0.17739 0.50992 1.17442 0.81417 0.78024 0.25537 0.88307 0.88374 0.77551 0.04912 -0.14291 0.21626 1.17445 0.81416 0.77703 0.51181 0.90159 0.87125 0.76773 0.05486 0.22244 0.23641 1.17437 0.81422 0.72609 0.75272 0.90508 0.75444 0.96943 0.07600 0.11459 0.28989 1.17483 0.81361 0.69983 1.15577 0.79664 0.83659 0.75074 0.18450 0.17841 0.16386 1.17444 0.81429 0.78735 0.21902 0.88094 0.87512 0.77553 0.19947 0.06101 0.17844 1.17422 0.81438 0.72190 0.69480 0.85274 0.92655 0.93374 0.11077 0.22447 0.20900 0.50838 0.20901 0.50838 0.20901 0.50850 0.26123 0.50850 0.26124 0.50734 0.26329 0.48512 0.16779 0.48461 0.16630 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl S N N N N C C C C C C H H H H H H H 0.101885 0.123386 0.102181 0.281773 0.029067 -0.026203 -0.007613 -0.575282 0.311034 -0.331726 -0.576812 -0.754780 0.034389 -0.662588 0.282608 0.282611 0.230266 0.230258 0.229378 0.347086 0.349081 0.00000 4.38188912e-01 9.48708546e-01 -3.84384454e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1138 2.4114 -0.0010 2.6562 -105.4357 -97.9155 -110.6099 -16.9242 0.0016 -0.0112 -0.7820 6.7382 -5.9562 -16.9242 0.0016 -0.0112 91.5656 178.9077 -0.1221 -8.3997 32.1234 -0.0067 16.2154 32.3062 -0.0663 0.0120 -3715.2316 -1819.7924 -455.8417 -357.1906 -0.0105 -398.8544 0.0601 0.2494 0.5051 -946.1959 -705.5277 -455.1118 0.0891 0.1918 -67.8722 0 -2229.1645794 3.859E-9 5.173E-4 -0.5813716,5.0096969,-4.4283253,-12.5827453,0.0011665,-0.0083014 C01 [X(C6H7Cl3N4S1)] 0.4381889 0.9487085 -0.0003844 @ 0.000202676 0.000098033 0.000226291 -0.000352174 0.000264252 -0.000004721 0.000208795 0.000106906 -0.000239790 -0.000390790 0.001291446 0.000007525 -0.000258213 0.000208577 0.000008578 0.000429281 0.000580442 -0.000008342 -0.000822738 -0.000383424 0.000008133 -0.000221764 0.000807846 -0.000005993 -0.000853511 -0.000835490 0.000014765 0.000465884 0.000825985 -0.000049064 0.000588198 -0.002151359 0.000007621 0.000345797 -0.000500073 0.000008325 0.001321281 -0.001373472 0.000027883 -0.000780983 0.000368975 -0.000000504 0.000074108 0.000358595 0.000014225 0.000073671 0.000361670 -0.000015410 -0.000018803 -0.000149209 0.000101493 -0.000019639 -0.000150098 -0.000100759 0.000069217 0.000188623 0.000000576 -0.000163135 -0.000014458 0.000000867 0.000102842 0.000096233 -0.000001700 266.51499999999993 AuxInfo=1/0/N:14,11,9,13,10,12,1,2,3,8,6,5,7,4/E:(7,8,9)/CRV:3.3,4.3,5.3,11.2,12.2,13.2/rA:21ClClClSN2N2N2NC3C3CCC3CHHHHHHH/rB:;;;;;;;s5s6;s4s5s7;s4;s1s2s3s9;s6s7s8;s11;s11;s11;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000035265 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H7Cl3N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.51499999999993 0 1 AuxInfo=1/0/N:14,11,9,13,10,12,1,2,3,8,6,5,7,4/E:(7,8,9)/CRV:3.3,4.3,5.3,11.2,12.2,13.2/rA:21ClClClSN2N2N2NC3C3CCC3CHHHHHHH/rB:;;;;;;;s5s6;s4s5s7;s4;s1s2s3s9;s6s7s8;s11;s11;s11;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1693.inp" -scrdir="/scratch/" chk=000035265-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035265 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 32 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 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 (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| 0.002109 0.000519 0.029415 0.007131 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.308358e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1339.2698551495 186 412 186 69 69 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 21 21 21 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 0 266.51499999999993 AuxInfo=1/0/N:14,11,9,13,10,12,1,2,3,8,6,5,7,4/E:(7,8,9)/CRV:3.3,4.3,5.3,11.2,12.2,13.2/rA:21ClClClSN2N2N2NC3C3CCC3CHHHHHHH/rB:;;;;;;;s5s6;s4s5s7;s4;s1s2s3s9;s6s7s8;s11;s11;s11;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015893 0.000000 3.036026 3.015618 0.000000 6.402932 5.312113 6.409549 0.000000 3.802806 2.932324 3.807347 2.742217 0.000000 3.139479 4.070412 3.136512 4.535301 2.422815 0.000000 5.172548 5.275026 5.174562 2.688035 2.432208 2.443929 0.000000 5.212634 6.356258 5.209654 5.034185 4.099278 2.343058 2.347474 0.000000 2.780930 2.822021 2.781680 3.970271 1.357075 1.353955 2.724027 3.541516 0.000000 4.860289 4.304180 4.864538 1.800464 1.377062 2.734990 1.359582 3.553015 2.295255 0.000000 6.305186 4.457684 6.313994 1.900631 2.904239 5.261366 4.142221 6.411802 4.251053 2.859327 0.000000 1.867636 1.847729 1.867413 5.225210 2.484147 2.443205 4.261090 4.786262 1.537280 3.717709 5.039100 0.000000 4.391146 5.113462 4.390145 3.955104 2.737176 1.382014 1.376490 1.362147 2.297601 2.304358 5.146448 3.696416 0.000000 7.775717 5.788478 7.785633 2.794141 4.434793 6.761293 5.396074 7.728650 5.785175 4.225812 1.535843 6.543620 6.529114 0.000000 6.111287 3.937931 5.659827 2.464708 2.737331 5.082258 4.286561 6.432094 3.990433 2.984725 1.100736 4.619080 5.134055 2.206837 0.000000 5.648243 3.939663 6.117233 2.464715 2.736685 5.081093 4.285757 6.430933 3.989452 2.984194 1.100735 4.617839 5.132953 2.206825 1.783943 0.000000 8.149308 6.443873 8.486031 2.994006 4.919856 7.146485 5.605512 7.931232 6.258988 4.549607 2.198769 7.103140 6.800293 1.104627 3.126868 2.565476 0.000000 8.478182 6.442882 8.161173 2.993971 4.920250 7.147342 5.606122 7.932175 6.259654 4.549962 2.198791 7.104006 6.801134 1.104627 2.565557 3.126875 1.791229 0.000000 8.022698 5.763684 8.033271 3.787326 4.971640 7.377332 6.276556 8.570788 6.274468 5.021696 2.166502 6.804347 7.312894 1.105451 2.548477 2.548494 1.786745 1.786749 0.000000 6.158939 7.173768 6.156943 5.078267 4.687140 3.269983 2.527514 1.017654 4.354795 3.871686 6.663199 5.697238 2.060886 7.856676 6.776196 6.775111 7.976697 7.977606 8.779791 0.000000 5.056500 6.568160 5.051211 5.949653 4.674024 2.512737 3.270388 1.017789 3.851119 4.360537 7.204950 4.848415 2.058832 8.581002 7.155020 7.153761 8.818062 8.819093 9.371446 1.777113 0.000000 C6H7Cl3N4S 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 0 266.51499999999993 AuxInfo=1/0/N:14,11,9,13,10,12,1,2,3,8,6,5,7,4/E:(7,8,9)/CRV:3.3,4.3,5.3,11.2,12.2,13.2/rA:21ClClClSN2N2N2NC3C3CCC3CHHHHHHH/rB:;;;;;;;s5s6;s4s5s7;s4;s1s2s3s9;s6s7s8;s11;s11;s11;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5391921 0.2940106 0.2171396 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= 6555 NPrTT= 31187 LenC2= 5553 LenP2D= 16957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.80D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2228.89800972154 -2228.48177140109 0.416238320447 -2228.95306876151 -0.471297360416 -2229.07704207394 -0.123973312429 -2229.14781177189 -0.070769697960 -2229.16249380349 -0.014682031593 -2229.16380648793 -0.001312684438 -2229.16442461508 -0.000618127153 -2229.16447870738 -0.000054092302 -2229.16448008459 -0.000001377208 -2229.16449780915 -0.000017724557 -2229.16449793465 -0.000000125506 -2229.16449774093 0.000000193720 -2229.16449831852 -0.000000577592 -2229.16449832747 -0.000000008949 -2229.16449832981 -0.000000002335 -2229.16449833002 -0.000000000212 -2229.16449833003 -0.000000000007 -2229.16449833005 -0.000000000025 -2229.16449833 19 2.222253517653e+03 -7.955457745693e+03 2.164769874561e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626928. IVT= 125284 IEndB= 125284 NGot= 4160749568 MDV= 4009392149 LenX= 4009392149 LenY= 4009357112 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= 17391 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749168 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154508227. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.22D-14 1.52D-09 XBig12= 3.80D+02 9.95D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.22D-14 1.52D-09 XBig12= 1.53D+02 2.51D+00. 63 vectors produced by pass 2 Test12= 1.22D-14 1.52D-09 XBig12= 1.34D+00 1.67D-01. 63 vectors produced by pass 3 Test12= 1.22D-14 1.52D-09 XBig12= 1.64D-03 5.08D-03. 55 vectors produced by pass 4 Test12= 1.22D-14 1.52D-09 XBig12= 1.16D-06 1.09D-04. 15 vectors produced by pass 5 Test12= 1.22D-14 1.52D-09 XBig12= 2.25D-10 1.68D-06. 3 vectors produced by pass 6 Test12= 1.22D-14 1.52D-09 XBig12= 5.51D-14 3.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 325 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.077 27.167 167.816 -0.007 0.008 91.179 332.449 65.138 326.854 -0.007 0.043 165.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT675.200S Fri May 5 17:45:28 2017 -100.72198 -100.72093 -100.72092 -88.10978 -14.04806 -14.02981 -14.02924 -14.02840 -10.08372 -10.04106 -10.02140 -10.02031 -9.93615 -9.90381 -9.20069 -9.19952 -9.19951 -7.71122 -7.02760 -7.02634 -7.02633 -7.01237 -7.01185 -7.01128 -7.01128 -7.01085 -7.01085 -5.73426 -5.72857 -5.72148 -0.97634 -0.89607 -0.87128 -0.84022 -0.82173 -0.76184 -0.76081 -0.74700 -0.68377 -0.66383 -0.61593 -0.57315 -0.54891 -0.54662 -0.50220 -0.47909 -0.44802 -0.44539 -0.42067 -0.42000 -0.41403 -0.41261 -0.35961 -0.35225 -0.34759 -0.33053 -0.32851 -0.32053 -0.30085 -0.29909 -0.29864 -0.28851 -0.27820 -0.27344 -0.26303 -0.24289 -0.23672 -0.23317 -0.22162 -0.11293 -0.08901 -0.07496 -0.04483 -0.02083 -0.00930 0.02380 0.04979 0.05459 0.09241 0.10166 0.10772 0.13633 0.15119 0.15885 0.16245 0.17164 0.17918 0.18337 0.18811 0.22456 0.23399 0.24842 0.26197 0.26237 0.26857 0.28445 0.28521 0.30034 0.31175 0.31417 0.33395 0.34765 0.36168 0.36828 0.37517 0.38688 0.40002 0.42146 0.42703 0.44276 0.48269 0.49602 0.50171 0.51500 0.52408 0.55536 0.55949 0.56455 0.57705 0.59860 0.60067 0.63036 0.64213 0.65441 0.65570 0.68215 0.68364 0.69521 0.73331 0.74029 0.74405 0.76929 0.77037 0.77717 0.79988 0.83136 0.87792 0.89286 0.90288 0.91138 0.92049 0.96181 0.97682 0.99335 1.04724 1.06157 1.07360 1.09401 1.09652 1.11246 1.17243 1.27147 1.28452 1.36517 1.40042 1.46980 5.10993 5.12447 5.24265 5.85116 5.85481 5.87730 5.88617 5.88865 5.89968 5.90159 5.90174 5.91135 7.43482 8.61424 8.68625 8.74123 22.37691 22.41313 22.42772 22.51544 22.52296 22.61908 31.42262 31.46593 31.50698 31.53693 191.69605 217.49091 217.56352 217.62671 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 Cl Cl Cl S N N N N C C C C C C H H H H H H H 0.101877 0.123422 0.102173 0.281792 0.029336 -0.025996 -0.007519 -0.575320 0.310627 -0.331801 -0.576754 -0.754809 0.034310 -0.662637 0.282595 0.282598 0.230276 0.230268 0.229386 0.347090 0.349085 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl S N N N N C C C C C C 0.101877 0.123422 0.102173 0.281792 0.029336 -0.025996 -0.007519 0.120856 0.310627 -0.331801 -0.011562 -0.754809 0.034310 0.027294 0.00000 -6.35074017e-01 8.30219118e-01 -7.33141547e-05 1.81077077e+02 2.71673569e+01 1.67815865e+02 -7.24922771e-03 8.48105095e-03 9.11792055e+01 -14.2944 -5.7413 0.0021 0.0031 0.0032 6.5713 8.6179 37.9788 63.0079 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 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 -11.0667 37.8871 62.9542 72.6685 90.3926 140.3110 149.6006 179.9901 195.8446 213.9805 217.4491 238.8535 265.7302 286.3055 290.8158 319.4486 375.9674 437.4529 498.8574 548.6866 565.7418 571.7779 610.6782 626.9645 668.3358 693.4794 751.3208 751.9576 774.8468 819.0205 889.2525 899.4146 991.7101 993.9856 1045.6554 1046.9926 1066.7536 1204.3195 1233.5261 1258.2065 1291.3585 1306.6301 1397.4964 1429.0188 1447.3242 1455.6621 1471.4894 1482.8294 1523.8757 1621.1199 2987.1616 3050.9970 3083.3836 3084.6906 3130.1841 3545.3099 3703.2056 13.8656 3.0890 2.5638 4.9505 7.5644 9.4493 11.9457 7.2836 9.6892 9.4496 18.5563 1.1057 5.0610 7.2278 20.2487 6.1212 27.0595 6.4708 6.3334 1.2182 1.0623 8.4935 10.3485 4.7384 11.2847 11.6071 10.9717 10.8552 1.1259 12.4729 10.6521 9.3956 3.0796 2.2738 1.2222 2.9487 2.2191 6.0091 1.2226 2.9871 1.8876 6.3613 1.2034 7.7760 1.1260 5.2555 1.0392 1.0485 2.6353 1.8320 1.0354 1.0600 1.0973 1.1013 1.1080 1.0446 1.1060 0.0010 0.0026 0.0060 0.0154 0.0364 0.1096 0.1575 0.1390 0.2190 0.2549 0.5170 0.0372 0.2106 0.3491 1.0090 0.3680 2.2536 0.7296 0.9286 0.2161 0.2003 1.6360 2.2738 1.0974 2.9698 3.2888 3.6490 3.6164 0.3983 4.9295 4.9629 4.4781 1.7845 1.3236 0.7873 1.9045 1.4878 5.1350 1.0961 2.7861 1.8546 6.3989 1.3848 9.3558 1.3897 6.5612 1.3257 1.3583 3.6057 2.8366 5.4437 5.8135 6.1466 6.1739 6.3961 7.7362 8.9364 0.0599 0.9464 2.5797 1.0968 1.6823 2.1328 0.4243 3.6936 0.6267 2.0126 0.1859 0.0081 1.9869 1.1067 0.0066 0.5819 0.0841 1.1437 17.5337 290.5655 0.1552 19.0217 62.4927 1.2015 2.9165 96.8869 129.1178 122.3018 5.0768 0.0569 7.9690 17.4639 6.6257 22.9388 0.3125 27.6903 2.7702 152.2675 0.3840 169.5657 15.2222 46.9580 21.3636 238.3987 64.9972 290.5038 16.0254 8.5764 348.2416 552.9294 31.6129 3.7417 21.2355 15.3829 18.8925 153.4405 59.0713 17 17 17 16 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.24 0.13 -0.15 0.00 0.00 0.31 -0.24 -0.13 -0.15 0.00 0.00 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