Gaussian 09 GINC-KIMIK2023 CBGUSER 000208191 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 201.6316999999999 0 1 AuxInfo=1/0/N:9,13,10,11,7,8,6,5,4,12,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:21ClSN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s4;s2s4;s5;s5;s6;s7;s8;s1s2s3;s10s11;s7;s8;s9;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22314.inp" -scrdir="/scratch/" chk=000208191.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 13 12 6 12 4 12 5 6 7 8 9 10 14 11 15 16 17 18 13 19 13 20 21 1.6847 1.7496 1.7832 1.4159 1.3104 1.4744 1.374 1.4027 1.4027 1.4672 1.3975 1.0888 1.3975 1.0888 1.0996 1.1049 1.1049 1.3988 1.0889 1.3988 1.0889 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 3 3 5 4 4 7 2 2 4 5 5 10 5 5 11 6 6 6 16 16 17 7 7 13 8 8 13 1 1 2 10 10 11 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 12 5 6 6 7 8 8 4 9 9 10 14 14 11 15 15 16 17 18 17 18 18 13 19 19 13 20 20 2 3 3 11 21 21 89.701 111.673 118.1972 115.5074 126.2953 119.8198 119.8207 120.3587 109.6746 120.7863 129.5392 119.6028 120.0049 120.3887 119.6028 120.0048 120.3889 113.7944 111.1639 111.1626 106.9378 106.9399 106.4455 120.1944 119.8194 119.9856 120.1944 119.8194 119.9855 121.0127 125.5434 113.4439 120.0448 119.9773 119.9771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 12 12 6 6 12 12 4 4 3 3 6 6 3 3 5 5 4 4 8 8 4 4 7 7 2 2 2 4 4 4 5 5 14 14 5 5 15 15 7 7 19 19 8 8 20 20 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 6 6 12 12 4 4 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 4 9 1 3 5 6 1 2 7 8 7 8 2 9 2 9 10 14 10 14 11 15 11 15 16 17 18 16 17 18 13 19 13 19 13 20 13 20 11 21 11 21 10 21 10 21 0.0 179.9942 -179.9943 -0.0005 179.9981 -0.0009 179.9943 0.0009 -90.171 90.1493 89.8279 -89.8518 0.0005 -179.9931 -179.9984 0.008 -179.2055 1.4749 0.4724 -178.8472 179.2056 -1.4746 -0.4723 178.8475 0.1874 120.9936 -120.6205 -179.8197 -59.0135 59.3725 -0.1125 -179.812 179.2044 -0.4951 0.1124 179.8122 -179.2048 0.4951 -0.2451 -179.925 179.4539 -0.226 0.2452 179.9251 -179.4542 0.2257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 126 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= 5253 NPrTT= 25946 LenC2= 4752 LenP2D= 15879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.06D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01105 0.01199 0.01421 0.01542 0.01720 0.01759 0.01899 0.02064 0.02084 0.02095 0.02104 0.02106 0.02113 0.02114 0.02118 0.02125 0.07364 0.07544 0.15055 0.15999 0.16000 0.16000 0.16000 0.16000 0.16008 0.16011 0.17619 0.22000 0.22005 0.23537 0.25000 0.25000 0.25026 0.25389 0.25637 0.26890 0.27534 0.33146 0.33172 0.33445 0.33763 0.34945 0.34948 0.34950 0.34971 0.35011 0.35513 0.36309 0.41648 0.41662 0.42009 0.45333 0.45736 0.45868 0.47541 0.48654 0.60139 RFO step: Lambda=-4.61321088D-06. 1 2 3 0.00165522 0.00000181 0.00000000 0.00000126 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.37800 3.43534 3.45197 2.67107 2.46885 2.82383 2.63067 2.68065 2.68064 2.84680 2.67066 2.07107 2.67066 2.07107 2.08308 2.08851 2.08856 2.67255 2.07061 2.67255 2.07061 2.07085 1.51301 1.94915 2.09710 2.02058 2.16551 2.10237 2.10238 2.07843 1.92204 2.11509 2.24605 2.10255 2.08435 2.09624 2.10256 2.08435 2.09624 1.95465 1.93262 1.93286 1.88375 1.88366 1.87339 2.09668 2.09098 2.09553 2.09668 2.09097 2.09553 2.09007 2.17311 2.02000 2.08948 2.09685 2.09685 -0.00018 3.14118 3.14156 0.00024 -3.14154 0.00007 -3.14153 -0.00022 -1.56891 1.56848 1.57267 -1.57314 0.00011 -3.14123 -3.14146 0.00038 3.13790 0.00585 0.00046 -3.13159 -3.13789 -0.00583 -0.00045 3.13161 0.00445 2.10797 -2.09912 -3.13741 -1.03389 1.04220 0.00021 -3.13762 3.13219 -0.00564 -0.00022 3.13763 -3.13221 0.00564 -0.00088 -3.13878 3.13694 -0.00096 0.00089 3.13879 -3.13695 0.00095 0.00011 0.00017 -0.00067 0.00014 -0.00089 -0.00021 -0.00026 -0.00011 -0.00011 -0.00041 -0.00011 -0.00008 -0.00011 -0.00008 -0.00006 0.00002 0.00002 -0.00011 -0.00004 -0.00011 -0.00004 -0.00007 -0.00006 -0.00003 -0.00001 -0.00006 0.00007 -0.00006 -0.00006 0.00013 -0.00018 -0.00030 0.00047 -0.00008 0.00006 0.00003 -0.00008 0.00006 0.00003 0.00012 0.00007 0.00007 -0.00010 -0.00010 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 0.00013 0.00033 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 0.00000 0.00003 -0.00004 -0.00006 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00230 0.00170 -0.00013 0.00016 -0.00099 -0.00010 -0.00044 -0.00015 -0.00015 0.00002 -0.00013 -0.00008 -0.00013 -0.00008 -0.00016 -0.00017 -0.00017 -0.00018 -0.00010 -0.00018 -0.00010 -0.00010 -0.00034 0.00030 0.00071 -0.00004 -0.00067 0.00001 0.00001 -0.00002 -0.00025 -0.00012 0.00037 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00026 -0.00044 -0.00043 0.00035 0.00035 0.00049 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00076 0.00043 0.00033 -0.00004 0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00005 0.00002 0.00001 0.00001 -0.00004 -0.00017 0.00016 -0.00016 0.00016 0.00002 0.00001 0.00002 0.00001 0.00062 0.00027 0.00029 -0.00006 -0.00062 -0.00027 -0.00029 0.00006 0.00008 0.00005 0.00010 0.00009 0.00006 0.00011 -0.00026 -0.00010 0.00009 0.00025 0.00026 0.00010 -0.00009 -0.00025 0.00023 0.00034 0.00007 0.00018 -0.00023 -0.00034 -0.00007 -0.00018 -0.00054 0.00005 -0.00242 0.00022 -0.00102 -0.00051 -0.00012 -0.00010 -0.00010 -0.00104 -0.00011 -0.00014 -0.00011 -0.00014 -0.00009 0.00017 0.00017 -0.00007 -0.00003 -0.00007 -0.00003 -0.00010 -0.00010 -0.00065 -0.00046 -0.00008 0.00054 -0.00028 -0.00027 0.00055 -0.00032 -0.00135 0.00168 -0.00035 0.00027 0.00007 -0.00035 0.00027 0.00007 0.00091 0.00071 0.00072 -0.00076 -0.00077 -0.00096 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00147 0.00032 0.00116 0.00020 -0.00010 -0.00010 0.00063 0.00037 0.00007 -0.00081 -0.00032 -0.00022 -0.00018 0.00075 -0.00100 0.00109 -0.00111 0.00099 -0.00039 -0.00011 -0.00029 -0.00001 0.00172 0.00320 -0.00035 0.00114 -0.00172 -0.00320 0.00034 -0.00114 0.00060 0.00074 0.00046 0.00029 0.00043 0.00016 0.00092 0.00031 -0.00058 -0.00119 -0.00091 -0.00030 0.00058 0.00119 -0.00147 -0.00112 -0.00086 -0.00051 0.00146 0.00111 0.00086 0.00051 0.00177 0.00174 -0.00254 0.00038 -0.00201 -0.00061 -0.00057 -0.00025 -0.00025 -0.00102 -0.00024 -0.00022 -0.00024 -0.00022 -0.00025 0.00000 0.00001 -0.00025 -0.00013 -0.00025 -0.00013 -0.00020 -0.00045 -0.00035 0.00024 -0.00012 -0.00013 -0.00027 -0.00026 0.00053 -0.00057 -0.00147 0.00204 -0.00036 0.00029 0.00006 -0.00036 0.00029 0.00006 0.00066 0.00028 0.00028 -0.00041 -0.00042 -0.00047 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00223 0.00075 0.00149 0.00016 -0.00008 -0.00008 0.00059 0.00034 0.00007 -0.00077 -0.00030 -0.00021 -0.00017 0.00071 -0.00117 0.00125 -0.00127 0.00115 -0.00037 -0.00010 -0.00027 0.00000 0.00233 0.00347 -0.00006 0.00108 -0.00234 -0.00347 0.00005 -0.00108 0.00067 0.00079 0.00057 0.00038 0.00049 0.00027 0.00065 0.00020 -0.00049 -0.00094 -0.00064 -0.00020 0.00050 0.00094 -0.00124 -0.00078 -0.00079 -0.00033 0.00123 0.00077 0.00079 0.00033 3.37977 3.43709 3.44942 2.67145 2.46684 2.82322 2.63010 2.68040 2.68039 2.84577 2.67042 2.07085 2.67042 2.07084 2.08284 2.08851 2.08857 2.67230 2.07048 2.67230 2.07048 2.07065 1.51257 1.94879 2.09734 2.02046 2.16538 2.10211 2.10212 2.07896 1.92147 2.11362 2.24809 2.10220 2.08464 2.09630 2.10220 2.08464 2.09630 1.95530 1.93290 1.93314 1.88334 1.88324 1.87292 2.09669 2.09097 2.09552 2.09669 2.09097 2.09552 2.08784 2.17386 2.02149 2.08964 2.09677 2.09677 0.00041 3.14153 -3.14156 -0.00053 3.14134 -0.00014 3.14149 0.00049 -1.57008 1.56973 1.57140 -1.57199 -0.00026 -3.14133 3.14145 0.00038 3.14023 0.00931 0.00040 -3.13051 -3.14022 -0.00931 -0.00040 3.13052 0.00513 2.10876 -2.09855 -3.13704 -1.03340 1.04247 0.00086 -3.13742 3.13170 -0.00658 -0.00087 3.13742 -3.13171 0.00658 -0.00212 -3.13956 3.13615 -0.00129 0.00212 3.13956 -3.13616 0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000895 0.000155 0.007672 0.001656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.797995e-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 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 13 12 6 12 4 12 5 6 7 8 9 10 14 11 15 16 17 18 13 19 13 20 21 1.7876 1.8179 1.8267 1.4135 1.3065 1.4943 1.3921 1.4185 1.4185 1.5065 1.4133 1.096 1.4133 1.096 1.1023 1.1052 1.1052 1.4143 1.0957 1.4143 1.0957 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 4 3 3 5 4 4 7 2 2 4 5 5 10 5 5 11 6 6 6 16 16 17 7 7 13 8 8 13 1 1 2 10 10 11 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 12 5 6 6 7 8 8 4 9 9 10 14 14 11 15 15 16 17 18 17 18 18 13 19 19 13 20 20 2 3 3 11 21 21 86.6893 111.6778 120.1549 115.7707 124.0744 120.4571 120.4573 119.0852 110.1248 121.1859 128.6892 120.4675 119.4243 120.1059 120.4675 119.4246 120.1056 111.993 110.7311 110.7446 107.9307 107.9258 107.3371 120.1307 119.8041 120.0649 120.1308 119.804 120.0649 119.7523 124.5103 115.7374 119.7183 120.1407 120.1407 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 12 12 6 6 12 12 4 4 3 3 6 6 3 3 5 5 4 4 8 8 4 4 7 7 2 2 2 4 4 4 5 5 14 14 5 5 15 15 7 7 19 19 8 8 20 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 6 6 12 12 4 4 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 4 9 1 3 5 6 1 2 7 8 7 8 2 9 2 9 10 14 10 14 11 15 11 15 16 17 18 16 17 18 13 19 13 19 13 20 13 20 11 21 11 21 10 21 10 -0.0103 179.9766 -180.0021 0.0136 180.0028 0.0039 180.0038 -0.0126 -89.8917 89.867 90.1071 -90.1341 0.0063 -179.9794 180.0074 0.0217 179.7882 0.3349 0.0261 -179.4272 -179.7877 -0.3343 -0.0257 179.4278 0.2553 120.778 -120.2706 -179.7604 -59.2377 59.7137 0.0119 -179.7726 179.4615 -0.3231 -0.0128 179.7727 -179.4625 0.323 -0.0505 -179.8389 179.7334 -0.055 0.0509 179.8394 -179.734 -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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 201.6316999999999 AuxInfo=1/0/N:9,13,10,11,7,8,6,5,4,12,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:21ClSN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s4;s2s4;s5;s5;s6;s7;s8;s1s2s3;s10s11;s7;s8;s9;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018861 0.000000 2.668667 2.599226 0.000000 3.889550 2.562777 1.415909 0.000000 5.142204 4.010409 2.480177 1.474352 0.000000 4.144696 1.749595 2.359741 1.374041 2.541665 0.000000 5.899839 4.855585 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-0.46151 -0.49166 -0.56702 0.00180 0.00059 -0.84589 -0.28297 -0.64295 -2.05757 0.00356 -1.16208 3.53639 -0.70996 -0.00150 -0.74852 -2.18639 -0.00002 0.03304 0.01402 -0.00001 -0.00639 0.00783 -0.02416 -0.02633 -0.08509 0.00612 0.08977 0.00001 -0.10200 0.05917 0.05413 0.00009 -0.05781 -0.02469 -0.00211 -0.00369 -0.00556 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22401 0.97476 1.00898 1.10173 0.89096 1.79171 1.79444 1.80245 0.22723 0.22717 0.22719 0.79390 0.82697 0.92144 0.67377 0.73148 0.93537 0.74106 1.22731 0.97807 1.00701 1.09332 0.82420 1.79698 1.79339 1.80619 0.21017 0.21077 0.20941 0.69284 0.64572 0.80176 0.39583 0.36306 0.83808 1.15978 0.83031 0.88860 0.73096 0.93825 1.11375 0.86864 -0.13050 0.24562 0.27219 1.17430 0.81393 0.75928 0.36552 0.91355 0.84751 0.84671 -0.24268 0.06462 0.25002 1.17430 0.81386 0.75708 0.41378 0.90209 0.79102 0.93136 -0.13774 0.19468 -0.21935 1.17435 0.81392 0.74559 0.61407 0.82274 0.95112 0.83955 0.01233 0.03966 0.29899 1.17438 0.81398 0.75483 0.54129 0.92714 0.76113 0.93573 0.08171 0.23999 0.17392 1.17438 0.81398 0.75483 0.54132 0.92714 0.76112 0.93573 0.08179 0.23990 0.17392 1.17413 0.81433 0.72248 0.71339 0.93464 0.88061 0.94117 0.20143 0.16654 0.21455 1.17439 0.81413 0.75679 0.50287 0.92441 0.75725 0.93945 0.01618 0.23686 0.09580 1.17439 0.81413 0.75679 0.50288 0.92441 0.75726 0.93945 0.01612 0.23690 0.09582 1.17428 0.81414 0.76993 0.60624 0.88568 0.84516 0.89126 0.06303 0.18900 0.27471 1.17439 0.81415 0.75639 0.51868 0.94321 0.75809 0.91784 0.15014 0.23989 -0.03160 0.51793 0.23170 0.51793 0.23171 0.50962 0.25469 0.50492 0.24384 0.50493 0.24384 0.51914 0.24822 0.51914 0.24823 0.51914 0.24633 -1.5503 2.8888 0.0024 3.2785 -84.5386 -90.7519 -84.2083 3.3672 0.0028 -0.0063 1.9610 -4.2523 2.2913 3.3672 0.0028 -0.0063 -170.4918 26.1896 0.0626 -35.3832 -8.7175 0.0063 -59.1619 -0.8989 0.0313 0.0164 -3478.3452 -854.9275 -323.3657 69.1923 0.2781 69.9267 -0.1335 0.2949 -0.1609 -774.1561 -641.9555 -214.0884 -0.1088 0.0785 23.0171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.6316999999999 AuxInfo=1/0/N:9,13,10,11,7,8,6,5,4,12,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:21ClSN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s4;s2s4;s5;s5;s6;s7;s8;s1s2s3;s10s11;s7;s8;s9;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.126194 0.000000 2.747444 2.667650 0.000000 3.979663 2.642752 1.413471 0.000000 5.262808 4.101319 2.520494 1.494306 0.000000 4.259240 1.817904 2.376298 1.392090 2.549866 0.000000 6.039841 4.964231 3.395519 2.528666 1.418538 3.433645 0.000000 6.039647 4.964426 3.395330 2.528667 1.418535 3.433841 2.445575 0.000000 5.712581 2.900066 3.832611 2.613263 3.171589 1.506460 3.835727 3.835834 0.000000 7.335999 6.332082 4.666844 3.827285 2.458163 4.717921 1.413255 2.824774 4.892128 0.000000 7.335836 6.332235 4.666703 3.827284 2.458159 4.718064 2.824772 1.413254 4.892216 2.446074 0.000000 1.787562 1.826703 1.306459 2.251441 3.644971 2.501612 4.507970 4.507820 3.987431 5.850280 5.850161 0.000000 7.908327 6.918918 5.190593 4.336744 2.842443 5.246942 2.450305 2.450305 5.345583 1.414253 1.414253 6.420628 0.000000 5.829890 4.789626 3.437400 2.734829 2.177364 3.469032 1.095962 3.437826 3.933195 2.179966 3.920705 4.380605 3.443659 0.000000 5.829542 4.789988 3.437078 2.734834 2.177363 3.469376 3.437827 1.095961 3.933377 3.920705 2.179961 4.380337 3.443657 4.341523 0.000000 5.982482 2.909869 4.536400 3.496809 4.243747 2.174465 4.887085 4.889450 1.102320 5.960155 5.962099 4.394814 6.433667 4.868635 4.872846 0.000000 6.291440 3.632112 4.246635 2.959941 3.183510 2.160920 3.424140 4.008606 1.105191 4.380720 4.851373 4.557008 5.012358 3.388922 4.381416 1.785129 0.000000 6.289729 3.628900 4.248022 2.962881 3.189797 2.161111 4.016286 3.430028 1.105219 4.859925 4.387774 4.556039 5.020654 4.388441 3.392428 1.785097 1.780714 0.000000 8.048212 7.095664 5.478549 4.703568 3.448322 5.531379 2.176520 3.920481 5.639231 1.095719 3.440305 6.623449 2.180223 2.507607 5.016400 6.657366 4.969518 5.702543 0.000000 8.047950 7.095905 5.478338 4.703567 3.448318 5.531594 3.920480 2.176518 5.639362 3.440305 1.095719 6.623264 2.180223 5.016399 2.507601 6.660454 5.693801 4.975737 4.347826 0.000000 8.959795 8.010115 6.260111 5.432584 3.938286 6.321359 3.443642 3.443642 6.328020 2.181142 2.181142 7.503706 1.095845 4.349555 4.349551 7.398691 5.935795 5.944203 2.513438 2.513438 0.000000 1.2383218 0.3312837 0.2889828 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= 157 157 157 157 157 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= 5253 NPrTT= 25946 LenC2= 4732 LenP2D= 15773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.15D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1297.67084563523 -1297.44533468449 0.225510950740 -1297.83930139026 -0.393966705773 -1297.88645258186 -0.047151191600 -1297.93269491103 -0.046242329165 -1297.94162149193 -0.008926580900 -1297.94231729286 -0.000695800931 -1297.94239747141 -0.000080178552 -1297.94240026880 -0.000002797392 -1297.94246053037 -0.000060261571 -1297.94246037453 0.000000155841 -1297.94246082596 -0.000000451423 -1297.94246099376 -0.000000167805 -1297.94246102892 -0.000000035154 -1297.94246103222 -0.000000003301 -1297.94246103246 -0.000000000246 -1297.94246103247 -0.000000000002 -1297.94246103246 0.000000000006 -1297.94246103 18 1.294159635105e+03 -4.868418755638e+03 1.372693032071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.09946230e-01 1.13654687e+00 9.38228312e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 16 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.037936317 -0.033126285 -0.000024718 0.037034850 0.017100596 0.000005745 -0.006488108 -0.003365629 0.000000580 0.002319002 -0.021200423 -0.000016775 0.008176370 0.005002487 -0.000000683 -0.004314981 -0.005140527 -0.000025658 0.001489103 0.000385237 -0.004707308 0.001491768 0.000377330 0.004707938 -0.013579017 0.020902791 0.000022656 -0.005503451 -0.001135924 -0.009654401 -0.005498778 -0.001151342 0.009653996 -0.038949515 0.021985997 0.000023189 -0.010241265 -0.001129301 0.000000732 0.002608967 0.000563224 -0.003469083 0.002609175 0.000557706 0.003468943 0.002624585 -0.000044453 -0.000006514 -0.000784731 0.000286867 -0.000593581 -0.000784192 0.000312041 0.000613989 -0.002575780 -0.000308255 -0.004007901 -0.002574396 -0.000314519 0.004008612 -0.004995923 -0.000557617 0.000000242 0.038949515 0.011261986 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1297.95293630073 -1297.95300940948 -0.000073108745 -1297.95298344956 0.000025959916 -1297.95302451078 -0.000041061221 -1297.95302634331 -0.000001832529 -1297.95315624888 -0.000129905566 -1297.95315643474 -0.000000185857 -1297.95315627088 0.000000163855 -1297.95315659381 -0.000000322928 -1297.95315661012 -0.000000016311 -1297.95315661131 -0.000000001186 -1297.95315661143 -0.000000000126 -1297.95315661144 -0.000000000005 -1297.95315661141 0.000000000029 -1297.95315661 14 1.293397692911e+03 -4.835206934051e+03 1.356550304631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 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 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 -100.726384 -88.138405 -14.023177 -10.012009 -9.959079 -9.954071 -9.928124 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-0.00030 0.83389 0.00069 0.46589 0.08169 -0.73124 0.00028 -0.00251 1.54647 0.00050 -0.10957 2.33529 0.12821 -0.00229 0.00097 0.18864 0.13909 -0.39702 -0.00151 0.01187 -0.66844 0.00072 0.32294 -0.13295 0.36787 0.06215 0.22516 0.35717 0.49520 -0.00360 3.91878 -0.01388 -0.06215 0.00323 -0.57357 -0.00081 -0.50999 -0.09114 0.00042 0.27353 0.00034 -0.14783 -0.62532 0.41253 0.31285 -0.93986 0.01164 -0.27813 -0.46098 0.57011 0.00258 0.00439 -0.77360 -0.52460 -0.47384 -2.07947 0.00273 1.02301 3.52736 -0.45404 -0.00217 -0.55517 -2.20112 -0.00001 0.03351 0.01233 -0.00001 -0.00561 0.00302 -0.01709 -0.02865 -0.08473 0.00548 0.09248 0.00001 -0.08963 0.05170 0.05120 0.00013 -0.05595 -0.03260 -0.00355 -0.00229 -0.00584 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74386 1.22398 0.97514 1.00934 1.10117 0.90650 1.79084 1.79356 1.80255 0.22784 0.22776 0.22754 0.77570 0.80921 0.91854 0.71372 0.76221 0.95640 0.74110 1.22726 0.97885 1.00670 1.09822 0.83879 1.79552 1.79232 1.80646 0.21061 0.21119 0.20959 0.67081 0.62731 0.80154 0.41617 0.38330 0.85427 1.15978 0.83031 0.89039 0.72828 0.93964 1.11129 0.87099 -0.13947 0.23896 0.27216 1.17433 0.81399 0.75842 0.37887 0.90380 0.84222 0.84517 -0.25312 0.05676 0.25358 1.17435 0.81391 0.75458 0.43971 0.88994 0.78842 0.92304 -0.13448 0.20039 -0.20769 1.17450 0.81393 0.74400 0.65486 0.78794 0.93436 0.82213 0.03976 0.04581 0.29942 1.17441 0.81401 0.75460 0.55547 0.91946 0.75517 0.92947 0.07421 0.24363 0.16818 1.17441 0.81401 0.75460 0.55550 0.91946 0.75516 0.92947 0.07429 0.24354 0.16819 1.17418 0.81433 0.72321 0.72469 0.92780 0.86721 0.94063 0.19514 0.16714 0.21357 1.17442 0.81416 0.75647 0.51565 0.91571 0.75388 0.93326 0.01803 0.24100 0.09288 1.17442 0.81416 0.75647 0.51566 0.91571 0.75389 0.93327 0.01799 0.24104 0.09289 1.17446 0.81411 0.76152 0.66297 0.85952 0.80854 0.86723 0.05053 0.18386 0.26930 1.17443 0.81417 0.75649 0.53253 0.93782 0.75164 0.91000 0.14530 0.24262 -0.02961 0.51477 0.24018 0.51477 0.24020 0.50859 0.25963 0.50460 0.24433 0.50460 0.24436 0.51565 0.25476 0.51565 0.25476 0.51557 0.25301 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 S N C C C C C C C C C C H H H H H H H H 0.034146 0.330003 0.097669 0.225969 0.357845 -0.316708 -0.388610 -0.388646 -0.747901 -0.215462 -0.215475 -0.452027 -0.235392 0.245054 0.245036 0.231782 0.251078 0.251042 0.229587 0.229584 0.231425 0.00000 -8.12262549e-01 1.21894148e+00 1.01504799e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0646 3.0982 0.0026 3.7231 -85.8546 -91.1736 -84.5389 4.4096 0.0029 -0.0055 1.3345 -3.9846 2.6501 4.4096 0.0029 -0.0055 -188.5650 29.2731 0.0737 -38.8280 -3.8814 0.0067 -63.6182 -0.1818 0.0353 0.0155 -3646.8833 -884.4740 -327.1116 103.4322 0.2852 90.6625 -0.1395 0.3079 -0.1598 -810.2267 -670.1875 -220.6282 -0.1230 0.0732 29.0579 0 -1297.9531566 4.147E-9 2.806E-4 0.9921598,-2.9624479,1.9702881,3.2784224,0.0021498,-0.0041079 C01 [X(C10H8Cl1N1S1)] -0.8122625 1.2189415 0.001015 @ 0.000195880 0.000052940 0.000001708 0.000287230 -0.000677472 0.000021209 0.000978492 0.000026376 0.000013632 -0.000022808 0.000358229 -0.000005043 -0.000095562 -0.000223632 0.000001409 -0.000896968 0.000086183 -0.000008740 0.000096042 0.000130960 -0.000064175 0.000095327 0.000130350 0.000063848 0.000623281 -0.000435193 -0.000003722 0.000021951 -0.000030402 0.000086968 0.000021797 -0.000029912 -0.000086835 -0.001199325 0.000506800 -0.000022692 0.000073605 0.000036056 0.000000036 -0.000044700 -0.000072446 0.000057736 -0.000044859 -0.000072588 -0.000057934 -0.000119768 0.000027390 -0.000004052 -0.000037194 0.000072518 0.000018653 -0.000028982 0.000077301 -0.000011897 0.000017694 -0.000000547 0.000036780 0.000017571 -0.000000647 -0.000036872 0.000061296 0.000037738 -0.000000014 201.6316999999999 AuxInfo=1/0/N:9,13,10,11,7,8,6,5,4,12,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:21ClSN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s4;s2s4;s5;s5;s6;s7;s8;s1s2s3;s10s11;s7;s8;s9;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000208191 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.6316999999999 0 1 AuxInfo=1/0/N:9,13,10,11,7,8,6,5,4,12,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:21ClSN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s4;s2s4;s5;s5;s6;s7;s8;s1s2s3;s10s11;s7;s8;s9;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22676.inp" -scrdir="/scratch/" chk=000208191-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 000208191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001155 0.000270 0.025800 0.007217 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.298496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 887.3058033208 162 368 162 54 54 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 0 201.6316999999999 AuxInfo=1/0/N:9,13,10,11,7,8,6,5,4,12,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:21ClSN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s4;s2s4;s5;s5;s6;s7;s8;s1s2s3;s10s11;s7;s8;s9;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.126193 0.000000 2.747444 2.667650 0.000000 3.979663 2.642751 1.413471 0.000000 5.262808 4.101319 2.520494 1.494306 0.000000 4.259239 1.817904 2.376297 1.392089 2.549865 0.000000 6.039841 4.964232 3.395519 2.528667 1.418539 3.433646 0.000000 6.039647 4.964425 3.395330 2.528666 1.418534 3.433839 2.445575 0.000000 5.712581 2.900066 3.832611 2.613263 3.171589 1.506460 3.835728 3.835834 0.000000 7.335999 6.332082 4.666844 3.827286 2.458163 4.717921 1.413255 2.824774 4.892128 0.000000 7.335836 6.332235 4.666703 3.827284 2.458159 4.718064 2.824772 1.413255 4.892216 2.446073 0.000000 1.787562 1.826703 1.306459 2.251441 3.644971 2.501612 4.507970 4.507819 3.987431 5.850279 5.850161 0.000000 7.908327 6.918918 5.190593 4.336745 2.842443 5.246942 2.450305 2.450306 5.345583 1.414253 1.414252 6.420629 0.000000 5.829889 4.789625 3.437400 2.734829 2.177364 3.469031 1.095962 3.437826 3.933195 2.179966 3.920704 4.380604 3.443659 0.000000 5.829542 4.789988 3.437078 2.734834 2.177363 3.469376 3.437827 1.095961 3.933377 3.920705 2.179962 4.380337 3.443657 4.341523 0.000000 5.982481 2.909868 4.536400 3.496809 4.243747 2.174466 4.887086 4.889450 1.102320 5.960155 5.962099 4.394813 6.433667 4.868634 4.872846 0.000000 6.291439 3.632112 4.246635 2.959941 3.183510 2.160920 3.424141 4.008605 1.105190 4.380720 4.851373 4.557008 5.012359 3.388923 4.381416 1.785128 0.000000 6.289728 3.628900 4.248022 2.962880 3.189797 2.161111 4.016286 3.430027 1.105219 4.859925 4.387774 4.556039 5.020654 4.388441 3.392428 1.785098 1.780713 0.000000 8.048212 7.095663 5.478549 4.703568 3.448322 5.531378 2.176519 3.920482 5.639231 1.095719 3.440305 6.623448 2.180224 2.507607 5.016400 6.657365 4.969518 5.702543 0.000000 8.047950 7.095905 5.478338 4.703566 3.448317 5.531594 3.920480 2.176519 5.639362 3.440305 1.095719 6.623264 2.180223 5.016399 2.507601 6.660454 5.693801 4.975737 4.347826 0.000000 8.959795 8.010115 6.260111 5.432584 3.938286 6.321359 3.443642 3.443642 6.328020 2.181142 2.181141 7.503706 1.095845 4.349555 4.349551 7.398691 5.935795 5.944202 2.513439 2.513438 0.000000 C10H8ClNS 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 0 201.6316999999999 AuxInfo=1/0/N:9,13,10,11,7,8,6,5,4,12,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:21ClSN2C3C3C3C3C3CC3C3C3C3HHHHHHHH/rB:;;s3;s4;s2s4;s5;s5;s6;s7;s8;s1s2s3;s10s11;s7;s8;s9;s9;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2383221 0.3312837 0.2889828 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= 5253 NPrTT= 25946 LenC2= 4732 LenP2D= 15773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.15D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1297.69915749719 -1297.01995990797 0.679197589216 -1297.62237453016 -0.602414622191 -1297.92296178496 -0.300587254795 -1297.93688090804 -0.013919123077 -1297.95051684622 -0.013635938188 -1297.95250924590 -0.001992399679 -1297.95303080895 -0.000521563049 -1297.95307760030 -0.000046791352 -1297.95309002175 -0.000012421448 -1297.95309401560 -0.000003993853 -1297.95316624383 -0.000072228224 -1297.95316635265 -0.000000108817 -1297.95316621510 0.000000137542 -1297.95316653788 -0.000000322776 -1297.95316655348 -0.000000015600 -1297.95316655404 -0.000000000565 -1297.95316655412 -0.000000000072 -1297.95316655414 -0.000000000028 -1297.95316655414 0.000000000007 -1297.95316655 20 1.293397665198e+03 -4.835206701156e+03 1.356550066083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337935. 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= 13203 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= 8.84D-15 1.52D-09 XBig12= 3.40D+02 9.81D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.84D-15 1.52D-09 XBig12= 1.15D+02 3.03D+00. 63 vectors produced by pass 2 Test12= 8.84D-15 1.52D-09 XBig12= 1.42D+00 2.43D-01. 63 vectors produced by pass 3 Test12= 8.84D-15 1.52D-09 XBig12= 2.94D-03 7.18D-03. 52 vectors produced by pass 4 Test12= 8.84D-15 1.52D-09 XBig12= 6.56D-07 9.20D-05. 13 vectors produced by pass 5 Test12= 8.84D-15 1.52D-09 XBig12= 5.95D-11 9.03D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.52D-09 XBig12= 1.03D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 319 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.571 -0.794 113.984 -0.003 -0.002 98.094 345.514 6.010 230.445 -0.001 -0.015 194.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT856.100S 2017-11-10T11:56:38.000+01:00 -100.72639 -88.13841 -14.02319 -10.01202 -9.95907 -9.95407 -9.92812 -9.91832 -9.91525 -9.91519 -9.91513 -9.91465 -9.91457 -9.20513 -7.73956 -7.03151 -7.01694 -7.01635 -5.76128 -5.75718 -5.75101 -0.91257 -0.80086 -0.78364 -0.75800 -0.71429 -0.68237 -0.67755 -0.63657 -0.55607 -0.55342 -0.53310 -0.50350 -0.47160 -0.43816 -0.41801 -0.41705 -0.39636 -0.39521 -0.38446 -0.38064 -0.37352 -0.37277 -0.34169 -0.32923 -0.31266 -0.31068 -0.29677 -0.28575 -0.26260 -0.24299 -0.23419 -0.23341 -0.21737 -0.07068 -0.05374 -0.04944 -0.04522 -0.01385 -0.00453 0.06463 0.08313 0.09366 0.10279 0.11447 0.12448 0.13580 0.14814 0.15242 0.16305 0.16435 0.18370 0.20195 0.20608 0.21445 0.22808 0.23470 0.24111 0.26207 0.27416 0.28443 0.29639 0.30102 0.30503 0.32806 0.33429 0.34746 0.35297 0.35962 0.37115 0.37285 0.37359 0.39801 0.39925 0.41524 0.42235 0.42745 0.43460 0.44281 0.45652 0.46407 0.48365 0.50573 0.51429 0.53732 0.53744 0.56173 0.56890 0.60400 0.61181 0.61500 0.62536 0.64978 0.65587 0.66202 0.68461 0.69094 0.72086 0.73472 0.76612 0.80070 0.85431 0.87174 0.90592 0.91112 0.92410 0.94408 1.00747 1.02637 1.06356 1.06680 1.08291 1.10222 1.11568 1.15611 1.17041 1.23638 1.25445 1.31616 1.41463 1.48894 5.07022 5.09616 5.18960 5.85802 5.87349 5.88221 7.38795 8.82542 22.27999 22.41711 22.46941 22.54460 22.57341 22.60918 22.64780 22.66161 22.68712 22.76913 31.50223 191.64193 217.73202 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 S N C C C C C C C C C C H H H H H H H H 0.034126 0.330038 0.097743 0.225864 0.357792 -0.316660 -0.388587 -0.388622 -0.747834 -0.215455 -0.215468 -0.452036 -0.235404 0.245041 0.245024 0.231764 0.251058 0.251022 0.229585 0.229582 0.231427 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S N C C C C C C C C C C 0.034126 0.330038 0.097743 0.225864 0.357792 -0.316660 -0.143545 -0.143599 -0.013990 0.014130 0.014114 -0.452036 -0.003977 0.00000 -9.00004422e-01 1.15568019e+00 2.84333873e-04 1.92571030e+02 -7.94071386e-01 1.13984010e+02 -2.75754336e-03 -2.09398644e-03 9.80936619e+01 -128.4876 -47.0551 -9.1793 -0.7163 -0.0034 -0.0023 -0.0022 7.7617 67.8616 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 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