Gaussian 09 GINC-KIMIK2073 CBGUSER 000290238 EM64L-G09RevD.01 9-Apr-2018 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 251.67049999999983 0 1 AuxInfo=1/0/N:12,17,15,16,13,14,10,6,11,5,9,8,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:26ClSN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s3s5;s3s4;s1s4s5;s2s6;s8;s6;s11;s11;s13;s14;s15s16;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10878.inp" -scrdir="/scratch/" chk=000290238.chk nprocshared=4 mem=3GB #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 000290238 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 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 5 5 5 6 6 8 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 9 7 10 7 8 8 9 6 7 9 10 12 11 18 13 14 19 20 21 15 22 16 23 17 24 17 25 26 1.7184 1.7423 1.7492 1.3484 1.372 1.3873 1.3482 1.4571 1.4287 1.4073 1.3598 1.4813 1.4782 1.0776 1.4075 1.4074 1.0993 1.102 1.102 1.3961 1.0939 1.3962 1.0943 1.3988 1.089 1.3987 1.089 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 8 6 6 7 5 5 10 2 2 3 3 3 4 1 1 4 2 2 6 8 8 13 6 6 6 19 19 20 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 8 9 7 9 9 10 12 12 3 5 5 4 11 11 4 5 5 6 18 18 13 14 14 19 20 21 20 21 21 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 92.0904 116.1819 118.7881 112.1789 133.3804 114.4408 112.3142 122.5376 125.1483 124.6863 110.4031 124.9106 123.2034 118.9352 117.8614 116.6701 120.8547 122.4752 113.0134 119.4849 127.5017 120.0706 120.3108 119.6186 112.5272 111.4709 111.4715 106.9976 106.9965 107.0646 119.9881 119.9897 120.0222 119.9776 119.9959 120.0265 120.1936 119.7732 120.0332 120.2056 119.7608 120.0336 120.0166 119.9903 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 10 10 7 7 8 8 7 7 9 9 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 5 10 10 10 3 3 4 4 8 8 14 14 8 8 13 13 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 25 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 10 10 7 7 8 8 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 5 6 18 2 5 4 11 3 11 1 5 10 12 10 12 2 3 2 3 1 4 1 4 2 18 2 18 19 20 21 19 20 21 13 14 13 14 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 26 180.0 -0.0003 0.0014 179.9997 -179.9985 0.0019 -0.0009 -179.9976 0.0004 179.9972 179.9974 -0.0008 0.0019 -179.9976 -179.9967 0.0038 -0.0008 179.9989 179.9981 -0.0022 0.0021 -179.9998 -179.9965 0.0016 -0.0021 179.9998 179.9973 -0.0007 179.9905 -59.7964 59.7782 -0.009 120.2042 -120.2212 -0.0599 179.9402 179.9432 -0.0567 179.9997 -0.0004 -0.0004 179.9995 179.9986 -0.0016 -0.0013 179.9985 0.0014 -179.9967 -179.9985 0.0034 0.0019 -179.9958 -179.9978 0.0044 -0.0007 179.9994 179.9974 -0.0025 -0.001 179.9989 179.9968 -0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 156 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 26 26 26 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= 8256 NPrTT= 41423 LenC2= 7181 LenP2D= 23240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.57D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01013 0.01055 0.01414 0.01546 0.01597 0.01651 0.01708 0.01775 0.01956 0.02007 0.02019 0.02059 0.02072 0.02101 0.02105 0.02115 0.02123 0.02125 0.02133 0.02185 0.02207 0.07341 0.07402 0.13744 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16030 0.16157 0.16981 0.22000 0.22001 0.23492 0.24100 0.25000 0.25000 0.25000 0.25000 0.25052 0.25552 0.26655 0.29654 0.30413 0.31941 0.33457 0.33562 0.33775 0.34328 0.34362 0.34609 0.34803 0.34884 0.34927 0.34968 0.36326 0.37407 0.39501 0.41198 0.41614 0.44814 0.45287 0.45606 0.45925 0.46468 0.48421 0.49639 0.52206 0.52677 0.54855 RFO step: Lambda=-1.35066659D-05. 1 2 3 0.00214729 0.00000500 0.00000000 0.00000245 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.46363 3.41809 3.41705 2.54106 2.58867 2.61195 2.51169 2.75385 2.72766 2.69042 2.61430 2.85819 2.79482 2.05989 2.68694 2.68636 2.08522 2.08645 2.08648 2.66273 2.06755 2.66368 2.06751 2.67660 2.07054 2.67559 2.07046 2.07104 1.55063 2.02557 2.07852 1.98126 2.35096 1.95097 1.93921 2.20728 2.13669 2.13975 1.94266 2.20078 2.14625 2.07637 2.06056 2.01648 2.10242 2.16428 2.01102 2.05880 2.21337 2.09737 2.09923 2.08659 1.92533 1.94402 1.94323 1.89082 1.89119 1.86706 2.09613 2.07027 2.11678 2.09608 2.06903 2.11807 2.09805 2.09083 2.09430 2.09804 2.09054 2.09460 2.09148 2.09576 2.09595 -3.14061 0.00037 -0.00059 3.14132 3.14078 -0.00012 -0.00011 -3.14009 0.00043 3.14043 -3.13966 -0.00055 -0.00032 -3.14118 3.14027 -0.00058 -0.00011 3.14085 -3.14094 0.00002 -0.00128 -3.14028 3.13932 0.00032 0.00063 -3.14132 3.14152 -0.00043 3.13888 -1.04389 1.03852 -0.00189 2.09852 -2.10225 -0.00251 3.13878 3.14061 -0.00128 3.14146 -0.00008 0.00016 -3.14137 -3.14137 0.00019 -0.00008 3.14148 -0.00010 -3.14148 3.14143 0.00005 -0.00006 3.14147 3.14156 -0.00008 -0.00004 -3.14150 3.14134 -0.00012 0.00012 3.14158 -3.14142 0.00005 0.00116 -0.00059 -0.00089 -0.00029 -0.00016 0.00107 -0.00072 -0.00052 0.00043 -0.00011 -0.00044 -0.00007 -0.00041 -0.00036 -0.00015 -0.00010 -0.00014 -0.00003 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00023 -0.00011 -0.00024 -0.00011 -0.00008 0.00007 0.00021 0.00036 -0.00019 0.00028 -0.00009 0.00004 -0.00040 0.00036 0.00002 -0.00011 0.00009 -0.00056 0.00027 0.00028 0.00035 -0.00035 0.00000 0.00019 -0.00030 0.00011 0.00006 -0.00006 0.00000 0.00024 0.00008 0.00011 -0.00017 -0.00017 -0.00011 -0.00003 0.00012 -0.00009 -0.00001 0.00014 -0.00013 0.00001 0.00004 -0.00005 -0.00001 0.00005 -0.00004 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00002 0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00004 -0.00003 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00335 0.00145 0.00062 -0.00050 0.00031 0.00018 -0.00166 -0.00062 -0.00047 -0.00007 -0.00047 -0.00003 -0.00044 -0.00019 -0.00022 -0.00023 -0.00023 -0.00021 -0.00020 -0.00049 0.00003 -0.00050 0.00006 -0.00038 -0.00015 -0.00039 -0.00014 -0.00016 -0.00003 0.00027 -0.00019 0.00047 0.00067 -0.00114 0.00048 0.00044 -0.00092 0.00011 -0.00056 0.00045 -0.00075 0.00033 0.00042 -0.00052 -0.00084 0.00136 -0.00035 -0.00038 0.00073 -0.00002 -0.00015 0.00017 -0.00041 -0.00033 -0.00037 0.00051 0.00054 0.00013 -0.00015 -0.00004 0.00019 -0.00014 -0.00005 0.00019 -0.00001 0.00006 -0.00004 -0.00002 0.00005 -0.00003 0.00014 -0.00007 -0.00007 0.00020 0.00014 -0.00017 -0.00006 -0.00008 -0.00002 0.00003 0.00025 0.00001 -0.00020 0.00023 -0.00009 -0.00002 0.00008 -0.00017 -0.00007 -0.00010 -0.00016 0.00001 -0.00004 -0.00009 0.00024 -0.00024 0.00010 0.00014 0.00002 0.00005 -0.00007 -0.00027 -0.00012 -0.00043 -0.00016 -0.00001 -0.00032 -0.00010 -0.00018 0.00010 0.00002 -0.00007 -0.00005 0.00000 0.00003 0.00007 0.00005 0.00000 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00362 -0.00185 -0.00284 -0.00036 -0.00045 0.00237 -0.00087 -0.00137 0.00151 -0.00026 -0.00052 0.00011 -0.00109 -0.00083 -0.00010 0.00003 -0.00031 0.00005 -0.00002 0.00028 -0.00015 0.00028 -0.00014 -0.00020 -0.00021 -0.00022 -0.00020 -0.00009 0.00003 0.00093 0.00170 -0.00060 0.00086 -0.00026 -0.00032 -0.00162 0.00194 -0.00016 -0.00004 0.00019 -0.00204 0.00102 0.00102 0.00197 -0.00144 -0.00052 0.00093 -0.00164 0.00071 0.00025 -0.00019 -0.00005 0.00161 0.00062 0.00086 -0.00120 -0.00116 -0.00091 -0.00003 0.00061 -0.00058 0.00005 0.00081 -0.00086 0.00003 0.00025 -0.00028 -0.00008 0.00032 -0.00024 0.00009 -0.00004 -0.00005 -0.00147 -0.00176 0.00195 0.00091 -0.00019 0.00014 0.00032 -0.00254 -0.00124 0.00160 -0.00223 0.00173 0.00014 -0.00069 0.00109 0.00026 0.00130 0.00100 0.00057 0.00027 0.00198 -0.00217 0.00292 -0.00124 -0.00156 -0.00042 -0.00077 0.00037 -0.00021 -0.00024 -0.00040 -0.00113 -0.00115 -0.00131 0.00127 0.00152 -0.00144 -0.00119 0.00008 0.00007 -0.00016 -0.00017 -0.00006 -0.00005 0.00018 0.00020 0.00006 -0.00001 0.00006 -0.00001 -0.00010 0.00000 -0.00011 -0.00001 0.00003 -0.00003 0.00010 0.00004 0.00000 0.00005 -0.00011 -0.00005 0.00698 -0.00040 -0.00222 -0.00085 -0.00014 0.00255 -0.00253 -0.00199 0.00104 -0.00033 -0.00099 0.00008 -0.00153 -0.00103 -0.00032 -0.00020 -0.00054 -0.00017 -0.00023 -0.00021 -0.00012 -0.00021 -0.00008 -0.00058 -0.00035 -0.00061 -0.00035 -0.00025 -0.00001 0.00120 0.00151 -0.00013 0.00153 -0.00140 0.00016 -0.00117 0.00102 -0.00004 -0.00060 0.00064 -0.00279 0.00135 0.00144 0.00145 -0.00229 0.00084 0.00058 -0.00203 0.00145 0.00023 -0.00035 0.00012 0.00120 0.00029 0.00048 -0.00069 -0.00062 -0.00078 -0.00018 0.00057 -0.00039 -0.00009 0.00076 -0.00067 0.00002 0.00031 -0.00033 -0.00009 0.00036 -0.00027 0.00023 -0.00011 -0.00012 -0.00127 -0.00161 0.00178 0.00085 -0.00027 0.00012 0.00035 -0.00229 -0.00122 0.00140 -0.00200 0.00165 0.00012 -0.00061 0.00092 0.00019 0.00119 0.00084 0.00058 0.00023 0.00189 -0.00193 0.00268 -0.00114 -0.00142 -0.00039 -0.00073 0.00030 -0.00048 -0.00035 -0.00082 -0.00129 -0.00116 -0.00163 0.00117 0.00134 -0.00134 -0.00117 0.00000 0.00003 -0.00016 -0.00014 0.00002 0.00000 0.00018 0.00017 0.00005 0.00000 0.00003 -0.00002 -0.00010 -0.00002 -0.00008 0.00000 0.00003 -0.00002 0.00009 0.00003 -0.00001 0.00005 -0.00009 -0.00004 3.47061 3.41769 3.41483 2.54021 2.58853 2.61450 2.50916 2.75186 2.72870 2.69009 2.61331 2.85827 2.79329 2.05887 2.68662 2.68616 2.08468 2.08629 2.08626 2.66253 2.06743 2.66347 2.06743 2.67602 2.07019 2.67498 2.07011 2.07079 1.55062 2.02676 2.08004 1.98113 2.35249 1.94957 1.93937 2.20611 2.13771 2.13971 1.94206 2.20142 2.14346 2.07772 2.06200 2.01793 2.10013 2.16512 2.01160 2.05677 2.21482 2.09760 2.09888 2.08670 1.92652 1.94431 1.94371 1.89013 1.89058 1.86628 2.09595 2.07084 2.11640 2.09599 2.06979 2.11740 2.09807 2.09114 2.09397 2.09795 2.09091 2.09433 2.09171 2.09564 2.09583 3.14130 -0.00124 0.00119 -3.14101 3.14051 0.00000 0.00024 3.14080 -0.00079 -3.14135 3.14152 0.00110 -0.00020 3.14140 3.14119 -0.00040 0.00108 -3.14150 -3.14036 0.00025 0.00060 3.14097 -3.14119 -0.00082 -0.00079 3.14148 3.14079 -0.00013 3.13840 -1.04424 1.03770 -0.00318 2.09736 -2.10389 -0.00134 3.14012 3.13927 -0.00246 3.14146 -0.00005 0.00000 -3.14151 -3.14136 0.00019 0.00011 -3.14153 -0.00005 -3.14149 3.14146 0.00002 -0.00016 3.14146 3.14148 -0.00008 0.00000 -3.14152 3.14143 -0.00009 0.00011 -3.14155 -3.14151 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001164 0.000229 0.007384 0.002145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.374310e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 5 5 5 6 6 8 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 9 7 10 7 8 8 9 6 7 9 10 12 11 18 13 14 19 20 21 15 22 16 23 17 24 17 25 26 1.8329 1.8088 1.8082 1.3447 1.3699 1.3822 1.3291 1.4573 1.4434 1.4237 1.3834 1.5125 1.479 1.09 1.4219 1.4216 1.1034 1.1041 1.1041 1.4091 1.0941 1.4096 1.0941 1.4164 1.0957 1.4159 1.0956 1.0959 -DE/DX = 0.0012|-DE/DX = -0.0006|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0011|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 8 6 6 7 5 5 10 2 2 3 3 3 4 1 1 4 2 2 6 8 8 13 6 6 6 19 19 20 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 8 9 7 9 9 10 12 12 3 5 5 4 11 11 4 5 5 6 18 18 13 14 14 19 20 21 20 21 21 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 88.8444 116.0563 119.0906 113.5177 134.7 111.7823 111.1087 126.4678 122.4235 122.5986 111.3061 126.0953 122.9711 118.9671 118.0617 115.5357 120.4598 124.0044 115.2231 117.9604 126.8165 120.1705 120.2769 119.5526 110.3131 111.384 111.3388 108.3361 108.3574 106.9748 120.0997 118.6176 121.2827 120.0965 118.5468 121.3566 120.2095 119.796 119.9946 120.2089 119.7792 120.0119 119.8328 120.0779 120.0893 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 10 10 7 7 8 8 7 7 9 9 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 5 10 10 10 3 3 4 4 8 8 14 14 8 8 13 13 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 10 10 7 7 8 8 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 5 6 18 2 5 4 11 3 11 1 5 10 12 10 12 2 3 2 3 1 4 1 4 2 18 2 18 19 20 21 19 20 21 13 14 13 14 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 180.0561 0.0215 -0.0338 -180.0154 179.9533 -0.0068 -0.0062 180.0859 0.0249 -180.0665 180.1106 -0.0314 -0.0185 180.0238 179.9242 -0.0334 -0.0065 -180.0425 -179.9626 0.0013 -0.0736 180.0751 -180.1301 0.0186 0.0361 180.0157 179.9957 -0.0246 179.8447 -59.8105 59.5028 -0.1085 120.2363 -120.4503 -0.144 179.8388 179.9435 -0.0736 179.9922 -0.0043 0.0093 -179.9873 -179.9874 0.0107 -0.0044 -180.0063 -0.006 -179.9938 179.9905 0.0027 -0.0036 179.9932 179.9983 -0.0048 -0.0021 -179.9947 179.9856 -0.007 0.0069 -180.0004 -179.9899 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.67049999999983 AuxInfo=1/0/N:12,17,15,16,13,14,10,6,11,5,9,8,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:26ClSN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s3s5;s3s4;s1s4s5;s2s6;s8;s6;s11;s11;s13;s14;s15s16;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325556 0.000000 4.505225 2.743720 0.000000 2.617311 4.460452 2.427313 0.000000 2.722776 2.610030 2.462595 2.415697 0.000000 3.315530 2.601625 3.686737 3.825358 1.457072 0.000000 3.999672 1.742314 1.348449 2.727168 1.428651 2.394941 0.000000 3.916756 3.971356 1.372049 1.387308 2.772084 4.209948 2.309432 0.000000 1.718364 3.917635 2.788138 1.348244 1.407252 2.630608 2.384340 2.354545 0.000000 4.647151 1.749212 3.845060 4.720532 2.340202 1.359765 2.513510 4.742567 3.720869 0.000000 5.063045 5.199259 2.455598 2.454848 4.249907 5.687121 3.669165 1.478162 3.692000 6.162015 0.000000 3.101631 4.043327 5.010979 4.569653 2.576663 1.481327 3.796774 5.286628 3.228283 2.522397 6.747416 0.000000 6.354633 5.412120 2.847317 3.740989 5.120132 6.473521 4.194960 2.500236 4.853270 6.686341 1.407549 7.691739 0.000000 5.178487 6.449469 3.737807 2.836798 5.089214 6.544751 4.812478 2.503079 4.184975 7.218129 1.407351 7.401820 2.433077 0.000000 7.487944 6.775977 4.243398 4.882745 6.480264 7.854456 5.590836 3.780478 6.096263 8.081437 2.427898 9.040999 1.396107 2.800934 0.000000 6.523924 7.626777 4.883235 4.233009 6.455998 7.913067 6.066038 3.782332 5.581185 8.524897 2.427690 8.796756 2.800666 1.396213 2.422947 0.000000 7.562369 7.768986 5.087395 5.081379 7.052853 8.489198 6.392669 4.281299 6.401788 8.905400 2.803139 9.532903 2.422827 2.422999 1.398810 1.398735 0.000000 5.488378 2.465039 4.868565 5.784166 3.384130 2.189566 3.559255 5.814267 4.733758 1.077582 7.222707 2.890621 7.691786 8.294418 9.082463 9.596135 9.948137 0.000000 4.163619 4.403785 5.840976 5.634272 3.500007 2.156501 4.548453 6.263346 4.303049 2.687026 7.737102 1.099280 8.604632 8.455926 9.975096 9.847702 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72466 -88.13211 -14.02244 -14.02080 -10.01544 -9.99233 -9.98659 -9.94721 -9.94211 -9.94080 -9.91979 -9.90833 -9.90543 -9.90520 -9.90463 -9.90435 -9.90414 -9.20609 -7.73634 -7.03135 -7.01852 -7.01684 -5.75814 -5.75285 -5.74747 -0.93570 -0.86324 -0.84151 -0.79545 -0.78683 -0.72850 -0.72333 -0.68555 -0.68115 -0.63666 -0.61078 -0.58657 -0.55101 -0.54100 -0.52633 -0.50147 -0.48147 -0.44458 -0.43290 -0.42536 -0.41814 -0.40606 -0.39968 -0.38713 -0.38510 -0.37724 -0.37303 -0.35585 -0.35574 -0.34681 -0.32342 -0.31697 -0.31182 -0.30284 -0.28460 -0.27808 -0.26569 -0.26218 -0.23431 -0.23057 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22401 0.97489 1.00872 1.09734 0.90107 1.80064 1.78696 1.80109 0.22655 0.22796 0.22743 0.90635 0.72960 0.90232 0.85252 0.59319 0.93389 0.74104 1.22734 0.97786 1.00652 1.09667 0.82450 1.79085 1.79960 1.80675 0.21122 0.20961 0.20910 0.61263 0.72931 0.81196 0.25885 0.48750 0.82257 1.15968 0.83032 0.87976 0.75035 0.97626 1.10206 0.86726 -0.05401 0.17797 0.27233 1.15970 0.83031 0.88180 0.73153 0.98509 1.08552 0.86983 -0.04042 0.17813 0.28499 1.17425 0.81391 0.75079 0.36954 0.92005 0.89387 0.83083 -0.09517 -0.27696 0.20653 1.17433 0.81395 0.75767 0.29764 0.89431 0.91960 0.79739 -0.17675 -0.21789 0.18357 1.17428 0.81388 0.74866 0.66957 0.90707 0.89128 0.81789 0.06997 0.14515 0.25981 1.17445 0.81391 0.77848 0.39111 0.93746 0.82939 0.76972 -0.03850 0.27321 0.21971 1.17433 0.81390 0.75046 0.69383 0.90900 0.85776 0.81447 0.14563 0.04799 0.23423 1.17430 0.81404 0.74511 0.75665 0.91194 0.90548 0.83504 0.23124 0.08405 0.29762 1.17432 0.81381 0.75624 0.45174 0.89290 0.93725 0.79390 -0.08910 -0.27132 0.21392 1.17414 0.81430 0.72246 0.72411 0.90854 0.91042 0.93524 0.20064 0.19695 0.22297 1.17437 0.81397 0.75468 0.55365 0.93663 0.94287 0.74218 0.05056 0.17492 0.22041 1.17437 0.81398 0.75484 0.55112 0.93562 0.94466 0.74089 0.04409 0.17357 0.21985 1.17438 0.81409 0.75451 0.51633 0.92907 0.93626 0.75941 0.00656 0.09936 0.24220 1.17438 0.81410 0.75466 0.51677 0.92987 0.93560 0.75934 0.00833 0.09601 0.24250 1.17441 0.81411 0.75902 0.51289 0.94752 0.91911 0.74682 0.15498 -0.02774 0.23310 0.51167 0.19476 0.51249 0.25877 0.50724 0.24778 0.50724 0.24777 0.51209 0.21320 0.51139 0.21101 0.51895 0.24811 0.51890 0.24803 0.51879 0.24742 1.8873 -0.3254 0.0509 1.9158 -84.6812 -112.0733 -115.8738 -1.1111 0.3262 -0.4886 19.5282 -7.8639 -11.6644 -1.1111 0.3262 -0.4886 -90.7028 -5.5598 -5.4266 -44.9699 -11.6489 0.2862 -27.1625 2.2713 -0.2268 2.1669 -5065.3068 -1727.0959 -161.2210 -62.1277 -2.5766 5.8493 95.6671 -22.8114 105.8235 -1153.2958 -1095.0744 -326.6262 6.9477 -2.0001 13.4985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.67049999999983 AuxInfo=1/0/N:12,17,15,16,13,14,10,6,11,5,9,8,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:26ClSN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s3s5;s3s4;s1s4s5;s2s6;s8;s6;s11;s11;s13;s14;s15s16;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.523039 0.000000 4.604362 2.774980 0.000000 2.688179 4.516897 2.418223 0.000000 2.834084 2.693028 2.485656 2.431063 0.000000 3.421429 2.704736 3.715627 3.841735 1.457274 0.000000 4.107461 1.808776 1.344671 2.713156 1.443414 2.426063 0.000000 3.997512 4.014791 1.369863 1.382185 2.797487 4.236276 2.302801 0.000000 1.832875 3.994325 2.773925 1.329127 1.423706 2.658815 2.373925 2.337388 0.000000 4.773630 1.808224 3.857647 4.732817 2.342996 1.383430 2.531683 4.757718 3.747699 0.000000 5.125455 5.229540 2.454834 2.453773 4.276066 5.714377 3.663994 1.478954 3.674880 6.177031 0.000000 3.286123 4.156166 5.103022 4.685477 2.651677 1.512489 3.879274 5.395887 3.363895 2.538760 6.859238 0.000000 6.440368 5.427159 2.857152 3.752909 5.158300 6.513753 4.201090 2.514502 4.850363 6.707402 1.421869 7.807641 0.000000 5.214372 6.500850 3.749760 2.845898 5.122793 6.578179 4.818371 2.515579 4.174828 7.245458 1.421561 7.527094 2.456913 0.000000 7.573041 6.800062 4.266141 4.906656 6.530788 7.907048 5.609822 3.805989 6.104253 8.115404 2.452893 9.171754 1.409058 2.829719 0.000000 6.565361 7.682556 4.907766 4.255441 6.503295 7.960526 6.085116 3.807091 5.584388 8.564801 2.453021 8.935217 2.829747 1.409560 2.450734 0.000000 7.631387 7.815866 5.118859 5.112249 7.110627 8.548332 6.419942 4.313769 6.415091 8.951228 2.834816 9.677651 2.449493 2.449458 1.416393 1.415859 0.000000 5.621470 2.511210 4.893306 5.809285 3.397579 2.215726 3.590395 5.841694 4.774738 1.090048 7.249718 2.876125 7.723413 8.334150 9.126817 9.648293 10.005432 0.000000 4.370462 4.432263 5.875086 5.725404 3.535081 2.159624 4.574102 6.329407 4.418750 2.640657 7.805954 1.103449 8.664930 8.552472 10.052046 9.955982 10.638123 2.528700 0.000000 3.004429 4.767269 5.416579 4.700983 2.992300 2.173578 4.294098 5.546422 3.407151 3.269325 6.964226 1.104103 7.994622 7.511204 9.321329 8.911716 9.733291 3.641279 1.789745 0.000000 2.996801 4.767232 5.413808 4.696079 2.989733 2.173027 4.292190 5.542397 3.402602 3.270020 6.959414 1.104119 7.990734 7.504890 9.316819 8.905148 9.727562 3.643146 1.789999 1.774805 0.000000 6.695575 4.703960 2.485622 4.079202 4.959130 6.190878 3.777454 2.707942 4.961790 6.167532 2.170018 7.588297 1.094100 3.440048 2.187130 3.923648 3.449191 7.121048 8.347349 7.863104 7.860473 0.000000 4.432204 6.684224 4.069538 2.467260 4.892639 6.308579 4.905923 2.708569 3.723899 7.158912 2.168945 7.070040 3.439578 1.094077 3.923574 2.188342 3.449539 8.244410 8.139272 6.971714 6.964643 4.328719 0.000000 8.563725 7.217733 4.910297 5.879389 7.301730 8.619059 6.243110 4.685097 7.017792 8.680399 3.444899 9.953368 2.172626 3.925400 1.095681 3.443968 2.181364 9.642377 10.777880 10.148832 10.144862 2.521689 5.019241 0.000000 6.931269 8.647295 5.878379 4.896184 7.257624 8.705563 6.988401 4.686345 6.201463 9.415264 3.444819 9.563390 3.925387 2.172863 3.444133 1.095640 2.181035 10.504546 10.617969 9.472762 9.465432 5.019274 2.523091 4.350131 0.000000 8.654811 8.856563 6.189553 6.182197 8.206526 9.644081 7.501149 5.409718 7.493381 10.032805 3.930765 10.769580 3.441740 3.441866 2.182481 2.182121 1.095949 11.081473 11.733397 10.812983 10.807025 4.356953 4.357698 2.513409 2.513329 0.000000 0.6957788 0.2320312 0.1741942 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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 41423 LenC2= 7156 LenP2D= 23080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1467.10758036954 -1467.14763171735 -0.040051347802 -1467.38324371452 -0.235611997172 -1467.38322920190 0.000014512616 -1467.41404057886 -0.030811376960 -1467.41761189007 -0.003571311211 -1467.41774409482 -0.000132204746 -1467.41777164738 -0.000027552561 -1467.41788087798 -0.000109230602 -1467.41788020229 0.000000675692 -1467.41788125827 -0.000001055982 -1467.41788137706 -0.000000118784 -1467.41788142740 -0.000000050346 -1467.41788142863 -0.000000001223 -1467.41788142870 -0.000000000074 -1467.41788142877 -0.000000000067 -1467.41788142872 0.000000000046 -1467.41788143 17 1.462859394082e+03 -6.069106089538e+03 1.831931506037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.42501787e-01 -1.28023684e-01 2.00349442e-02 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 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.014352516 0.044124360 -0.005481178 -0.007087113 -0.049019574 0.006193363 -0.003441434 -0.002074297 0.000241617 0.003393474 -0.001655738 0.000225563 0.012947481 -0.005347867 0.000769377 -0.009859100 0.020659922 -0.002646398 -0.017240171 0.018404981 -0.002427540 0.008320182 0.000524936 -0.000027082 -0.032772460 -0.031624839 0.003797635 0.007783456 0.000396497 -0.000024095 0.013491872 -0.000220402 0.000105378 0.016638440 0.010001444 -0.001197049 0.003879413 -0.011412002 0.001451746 0.003987111 0.011845262 -0.001458632 -0.002894202 -0.008896301 0.001094247 -0.003563504 0.008575421 -0.001092272 -0.012456817 0.000066098 -0.000081671 0.006488866 -0.003325272 0.000446000 0.002291182 -0.003606745 0.000470108 0.000065153 0.001413108 -0.000644217 0.000016009 0.001560715 0.000259988 0.002279954 0.001513269 -0.000175488 0.002255858 -0.001741051 0.000223186 -0.002171019 -0.003814629 0.000470584 -0.002250481 0.003713379 -0.000476702 -0.004454665 -0.000060677 -0.000016467 0.049019574 0.011118176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1467.43069380489 -1467.43083805743 -0.000144252538 -1467.43080113363 0.000036923797 -1467.43086306922 -0.000061935591 -1467.43086531268 -0.000002243459 -1467.43086552885 -0.000000216171 -1467.43086557307 -0.000000044217 -1467.43086557545 -0.000000002381 -1467.43086557585 -0.000000000402 -1467.43086557600 -0.000000000151 -1467.43086557600 0.000000000001 -1467.43086558 11 1.462091195425e+03 -6.031923775387e+03 1.813809411917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 402653184 MDV= 183882782 LenX= 183882782 LenY= 183840725 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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562.000628 1.462091195425D+03 PT862.800S Mon Apr 9 15:45:58 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S N N C C C C C C C C C C C C C H H H H H H H H H 0.061627 0.376106 0.038025 0.033513 0.412348 0.556178 -0.497566 -0.148943 -0.441596 -0.755481 0.326338 -0.809771 -0.364230 -0.352995 -0.232173 -0.231545 -0.234223 0.293567 0.228741 0.244975 0.244985 0.274705 0.277602 0.232946 0.233072 0.233794 0.00000 -9.99781 -9.99521 -9.95744 -9.95003 -9.94874 -9.92496 -9.91512 -9.91198 -9.91170 -9.91031 -9.90990 -9.90941 -9.19339 -7.73730 -7.01901 -7.00594 -7.00477 -5.75922 -5.75479 -5.74843 -0.94164 -0.85765 -0.82574 -0.78468 -0.77430 -0.72252 -0.72034 -0.68492 -0.67999 -0.63558 -0.61007 -0.58780 -0.55030 -0.54192 -0.52816 -0.50070 -0.47981 -0.43997 -0.42844 -0.42328 -0.41283 -0.40286 -0.39765 -0.38596 -0.38201 -0.37740 -0.36927 -0.35901 -0.34677 -0.34274 -0.32790 -0.31578 -0.31490 -0.30456 -0.27889 -0.27673 -0.27260 -0.26144 -0.23721 -0.23158 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0.00054 0.04638 0.36565 0.34046 -2.76081 -0.47603 1.30310 1.16020 -0.57108 -1.74148 -2.18561 0.18015 0.89090 -1.98682 -0.10378 -0.00004 -0.00049 0.01507 0.00001 0.00867 0.01282 -0.01699 -0.01884 -0.04811 -0.03834 0.09986 0.02819 0.00089 -0.00867 -0.06408 0.00364 -0.00085 0.00058 0.07661 0.03637 -0.02366 -0.00875 0.00023 -0.00309 -0.00350 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74385 1.22399 0.97515 1.00930 1.09564 0.91153 1.80046 1.78536 1.80131 0.22709 0.22875 0.22784 0.89781 0.70073 0.90020 0.89322 0.63133 0.95989 0.74109 1.22727 0.97876 1.00614 1.09981 0.84642 1.79019 1.79755 1.80702 0.21155 0.21025 0.20937 0.60017 0.69821 0.81056 0.29932 0.49440 0.84511 1.15968 0.83030 0.88138 0.74803 0.97750 1.10188 0.86741 -0.05655 0.17769 0.27295 1.15965 0.83035 0.88065 0.71761 0.99915 1.08406 0.87454 -0.05225 0.16706 0.28316 1.17430 0.81393 0.75161 0.39181 0.91825 0.88079 0.82668 -0.11838 -0.32394 0.20937 1.17438 0.81399 0.75648 0.33969 0.88776 0.90591 0.79035 -0.17843 -0.20130 0.18435 1.17437 0.81387 0.74592 0.69800 0.89705 0.86838 0.80650 0.08479 0.14301 0.25713 1.17444 0.81393 0.77852 0.38354 0.93802 0.82791 0.77593 -0.03720 0.26510 0.21802 1.17443 0.81391 0.74358 0.75156 0.90216 0.81848 0.80212 0.15639 0.04537 0.22710 1.17442 0.81404 0.74522 0.76656 0.89180 0.88552 0.81655 0.24259 0.08093 0.30288 1.17435 0.81384 0.75482 0.46922 0.88854 0.93106 0.79011 -0.08622 -0.26392 0.21684 1.17418 0.81432 0.72338 0.72687 0.89058 0.90717 0.93767 0.18765 0.19856 0.22827 1.17439 0.81399 0.75488 0.56305 0.93141 0.93735 0.73856 0.04688 0.17160 0.22415 1.17440 0.81399 0.75508 0.56195 0.92995 0.93992 0.73683 0.03985 0.17124 0.22330 1.17441 0.81412 0.75430 0.52906 0.92110 0.92994 0.75537 0.00923 0.09607 0.24492 1.17441 0.81413 0.75451 0.52923 0.92212 0.92921 0.75516 0.01302 0.09120 0.24495 1.17444 0.81414 0.75890 0.52777 0.94179 0.90978 0.74146 0.14991 -0.02533 0.23694 0.50770 0.21393 0.51064 0.26513 0.50614 0.24690 0.50611 0.24699 0.51175 0.21481 0.51107 0.21166 0.51563 0.25482 0.51557 0.25442 0.51553 0.25351 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S N N C C C C C C C C C C C C C H H H H H H H H H -0.013467 0.326822 0.039715 0.056017 0.475596 0.526817 -0.489028 -0.138188 -0.435095 -0.720505 0.311364 -0.788652 -0.356285 -0.346517 -0.228529 -0.227933 -0.229801 0.278367 0.224227 0.246956 0.246906 0.273435 0.277262 0.229556 0.230007 0.230954 0.00000 5.98939915e-01 -3.16765487e-01 4.47046028e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5224 -0.8051 0.1136 1.7259 -83.9069 -113.2151 -116.5920 -2.0857 0.4497 -0.4408 20.6644 -8.6438 -12.0206 -2.0857 0.4497 -0.4408 -88.6450 -15.1548 -4.9493 -47.3744 -14.2578 0.8058 -26.4570 1.1671 0.7887 2.4924 -5082.5279 -1817.0686 -164.2239 -72.7570 -1.0694 -15.4451 100.5324 -21.9863 111.8844 -1184.6236 -1115.4187 -343.4932 8.2018 -0.0148 10.5445 0 -1467.4308656 6.129E-9 4.674E-4 15.3635111,-6.4264645,-8.9370466,-1.5506681,0.3343247,-0.3277457 C01 [X(C13H9Cl1N2S1)] 0.5989399 -0.3167655 0.0447046 @ 0.000648251 0.000975486 -0.000161783 0.000475659 0.000953613 -0.000071447 0.000550992 0.000407364 -0.000070412 0.001624781 0.000477154 -0.000113785 0.000972413 0.000829014 -0.000110659 -0.000121844 -0.000732495 0.000124601 -0.000239677 -0.000930975 0.000073053 -0.001581507 -0.001028066 0.000203426 -0.001530309 -0.000949298 0.000237305 -0.000608785 -0.000019166 -0.000063643 0.000196141 -0.000110199 -0.000011441 -0.000363055 -0.000182266 0.000054972 0.000175972 0.000158008 -0.000025095 0.000215665 -0.000152501 0.000012555 -0.000107283 0.000041225 -0.000003277 -0.000117021 -0.000018171 0.000004386 0.000176300 0.000001345 -0.000002049 -0.000407854 -0.000031072 -0.000001449 -0.000044199 0.000243697 -0.000025794 0.000104428 0.000031343 0.000044652 0.000104610 0.000024450 -0.000077602 -0.000104763 -0.000017272 0.000000561 -0.000133435 0.000035966 -0.000009580 0.000020001 0.000113005 -0.000016398 0.000019206 -0.000118267 0.000010562 0.000075313 -0.000001921 -0.000001658 251.67049999999983 AuxInfo=1/0/N:12,17,15,16,13,14,10,6,11,5,9,8,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:26ClSN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s3s5;s3s4;s1s4s5;s2s6;s8;s6;s11;s11;s13;s14;s15s16;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000290238 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.67049999999983 0 1 AuxInfo=1/0/N:12,17,15,16,13,14,10,6,11,5,9,8,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:26ClSN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s3s5;s3s4;s1s4s5;s2s6;s8;s6;s11;s11;s13;s14;s15s16;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4543.inp" -scrdir="/scratch/" chk=000290238-Freq.chk nprocshared=4 mem=3GB #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 000290238 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 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001641 0.000467 0.008449 0.003271 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.900262e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.5922892653 204 468 204 67 67 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.67049999999983 AuxInfo=1/0/N:12,17,15,16,13,14,10,6,11,5,9,8,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:26ClSN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s3s5;s3s4;s1s4s5;s2s6;s8;s6;s11;s11;s13;s14;s15s16;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.523039 0.000000 4.604362 2.774980 0.000000 2.688179 4.516897 2.418223 0.000000 2.834084 2.693028 2.485657 2.431062 0.000000 3.421429 2.704736 3.715627 3.841734 1.457274 0.000000 4.107461 1.808776 1.344671 2.713156 1.443414 2.426063 0.000000 3.997511 4.014791 1.369863 1.382185 2.797487 4.236275 2.302801 0.000000 1.832875 3.994325 2.773925 1.329127 1.423706 2.658815 2.373926 2.337387 0.000000 4.773630 1.808225 3.857647 4.732816 2.342995 1.383429 2.531682 4.757718 3.747698 0.000000 5.125455 5.229540 2.454834 2.453773 4.276067 5.714377 3.663995 1.478954 3.674881 6.177031 0.000000 3.286122 4.156167 5.103022 4.685476 2.651676 1.512489 3.879273 5.395886 3.363894 2.538759 6.859237 0.000000 6.440368 5.427159 2.857152 3.752910 5.158300 6.513754 4.201091 2.514504 4.850364 6.707402 1.421869 7.807642 0.000000 5.214372 6.500850 3.749760 2.845898 5.122793 6.578178 4.818372 2.515579 4.174829 7.245457 1.421561 7.527093 2.456914 0.000000 7.573041 6.800061 4.266140 4.906656 6.530788 7.907048 5.609822 3.805989 6.104254 8.115403 2.452892 9.171753 1.409057 2.829720 0.000000 6.565361 7.682557 4.907766 4.255441 6.503296 7.960526 6.085117 3.807092 5.584389 8.564802 2.453021 8.935217 2.829747 1.409560 2.450734 0.000000 7.631387 7.815865 5.118859 5.112249 7.110627 8.548332 6.419943 4.313770 6.415091 8.951227 2.834816 9.677651 2.449493 2.449458 1.416393 1.415859 0.000000 5.621471 2.511211 4.893306 5.809285 3.397579 2.215726 3.590395 5.841694 4.774738 1.090049 7.249718 2.876126 7.723414 8.334150 9.126817 9.648294 10.005432 0.000000 4.370462 4.432263 5.875086 5.725403 3.535081 2.159624 4.574101 6.329406 4.418749 2.640657 7.805954 1.103450 8.664930 8.552471 10.052045 9.955982 10.638123 2.528699 0.000000 3.004429 4.767270 5.416579 4.700982 2.992299 2.173579 4.294098 5.546422 3.407151 3.269325 6.964227 1.104103 7.994622 7.511204 9.321329 8.911717 9.733291 3.641280 1.789746 0.000000 2.996801 4.767232 5.413808 4.696078 2.989732 2.173027 4.292189 5.542396 3.402601 3.270019 6.959413 1.104119 7.990734 7.504890 9.316818 8.905148 9.727561 3.643146 1.789999 1.774805 0.000000 6.695576 4.703960 2.485623 4.079202 4.959130 6.190878 3.777454 2.707943 4.961790 6.167532 2.170018 7.588297 1.094100 3.440049 2.187129 3.923649 3.449191 7.121049 8.347349 7.863104 7.860472 0.000000 4.432204 6.684225 4.069537 2.467261 4.892640 6.308579 4.905924 2.708569 3.723900 7.158912 2.168945 7.070039 3.439579 1.094077 3.923574 2.188342 3.449539 8.244410 8.139272 6.971714 6.964643 4.328719 0.000000 8.563725 7.217733 4.910297 5.879389 7.301730 8.619058 6.243111 4.685097 7.017793 8.680399 3.444899 9.953368 2.172626 3.925400 1.095681 3.443968 2.181363 9.642377 10.777879 10.148832 10.144861 2.521689 5.019241 0.000000 6.931269 8.647295 5.878379 4.896184 7.257625 8.705563 6.988401 4.686345 6.201463 9.415263 3.444819 9.563389 3.925387 2.172863 3.444134 1.095640 2.181035 10.504547 10.617969 9.472762 9.465432 5.019275 2.523091 4.350132 0.000000 8.654811 8.856564 6.189553 6.182198 8.206526 9.644081 7.501150 5.409719 7.493382 10.032805 3.930765 10.769580 3.441740 3.441867 2.182482 2.182121 1.095950 11.081474 11.733397 10.812984 10.807024 4.356953 4.357698 2.513409 2.513329 0.000000 C13H9ClN2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.67049999999983 AuxInfo=1/0/N:12,17,15,16,13,14,10,6,11,5,9,8,7,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:26ClSN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s3s5;s3s4;s1s4s5;s2s6;s8;s6;s11;s11;s13;s14;s15s16;s10;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6957787 0.2320312 0.1741942 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= 8256 NPrTT= 41423 LenC2= 7156 LenP2D= 23080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1467.14286717001 -1467.15693382515 -0.014066655138 -1467.38988569703 -0.232951871877 -1467.38294958374 0.006936113288 -1467.42040494067 -0.037455356929 -1467.43043926489 -0.010034324226 -1467.43069917177 -0.000259906883 -1467.43073753744 -0.000038365663 -1467.43074090771 -0.000003370271 -1467.43085770986 -0.000116802148 -1467.43085748393 0.000000225930 -1467.43085777655 -0.000000292629 -1467.43085814611 -0.000000369559 -1467.43085817477 -0.000000028659 -1467.43085817680 -0.000000002031 -1467.43085817695 -0.000000000150 -1467.43085817696 -0.000000000009 -1467.43085817695 0.000000000014 -1467.43085818 18 1.462091090782e+03 -6.031923519881e+03 1.813809281657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 402653184 MDV= 183882450 LenX= 183882450 LenY= 183840393 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939955. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.13D-14 1.23D-09 XBig12= 9.48D+02 2.31D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.13D-14 1.23D-09 XBig12= 1.61D+02 2.43D+00. 78 vectors produced by pass 2 Test12= 1.13D-14 1.23D-09 XBig12= 1.46D+00 1.98D-01. 78 vectors produced by pass 3 Test12= 1.13D-14 1.23D-09 XBig12= 2.94D-03 8.02D-03. 67 vectors produced by pass 4 Test12= 1.13D-14 1.23D-09 XBig12= 8.66D-07 9.22D-05. 17 vectors produced by pass 5 Test12= 1.13D-14 1.23D-09 XBig12= 9.43D-11 9.26D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.23D-09 XBig12= 9.85D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 398 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.145 9.764 202.983 0.005 -0.021 69.881 611.355 43.323 482.157 0.070 -0.009 106.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1383.500S 2018-04-12T14:36:55.000+02:00 -100.71434 -88.13592 -14.02842 -14.02740 -10.02151 -9.99781 -9.99521 -9.95744 -9.95004 -9.94875 -9.92497 -9.91512 -9.91198 -9.91170 -9.91031 -9.90990 -9.90941 -9.19339 -7.73729 -7.01901 -7.00595 -7.00478 -5.75922 -5.75479 -5.74843 -0.94164 -0.85765 -0.82574 -0.78468 -0.77431 -0.72252 -0.72034 -0.68492 -0.67999 -0.63558 -0.61007 -0.58780 -0.55030 -0.54193 -0.52816 -0.50070 -0.47981 -0.43997 -0.42844 -0.42328 -0.41283 -0.40286 -0.39765 -0.38596 -0.38201 -0.37740 -0.36927 -0.35901 -0.34677 -0.34275 -0.32791 -0.31578 -0.31491 -0.30456 -0.27889 -0.27673 -0.27260 -0.26143 -0.23721 -0.23157 -0.22519 -0.21099 -0.10445 -0.08412 -0.04424 -0.04107 -0.03985 -0.00703 -0.00430 0.03505 0.06459 0.09245 0.10027 0.11324 0.11997 0.12757 0.12928 0.13517 0.13833 0.15208 0.15548 0.16689 0.17102 0.19540 0.20131 0.20676 0.20964 0.21788 0.22642 0.23510 0.24564 0.25535 0.26067 0.26419 0.27558 0.27724 0.28514 0.30081 0.31165 0.31451 0.32333 0.32960 0.33071 0.35141 0.35399 0.35473 0.35617 0.36042 0.37104 0.37945 0.38316 0.38931 0.39417 0.40236 0.40660 0.41101 0.42203 0.43909 0.44942 0.45888 0.46749 0.46784 0.47986 0.49474 0.50170 0.50337 0.53006 0.54886 0.56745 0.57398 0.58646 0.59680 0.59764 0.61501 0.62427 0.63540 0.65749 0.66730 0.68006 0.68599 0.68717 0.71783 0.71948 0.74230 0.75946 0.76610 0.82646 0.86116 0.87120 0.90410 0.91954 0.93930 0.95520 0.96153 0.98944 0.99538 1.02706 1.03763 1.05592 1.06539 1.07500 1.09462 1.10701 1.13146 1.14809 1.19449 1.20228 1.23103 1.27746 1.28452 1.36481 1.44336 1.48747 1.53767 5.07277 5.09734 5.21743 5.87170 5.90400 5.94258 7.45394 8.86230 22.27923 22.36093 22.49566 22.52563 22.55292 22.56801 22.59643 22.60184 22.64981 22.68091 22.68329 22.71298 22.77335 31.50571 31.56567 191.72183 217.77154 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S N N C C C C C C C C C C C C C H H H H H H H H H -0.013462 0.326890 0.039719 0.056032 0.475680 0.526738 -0.489117 -0.138246 -0.435137 -0.720442 0.311284 -0.788645 -0.356245 -0.346503 -0.228489 -0.227905 -0.229835 0.278341 0.224230 0.246962 0.246907 0.273446 0.277288 0.229543 0.229997 0.230969 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 15 16 17 Cl S N N C C C C C C C C C C C C C -0.013462 0.326890 0.039719 0.056032 0.475680 0.526738 -0.489117 -0.138246 -0.435137 -0.442100 0.311284 -0.070546 -0.082799 -0.069215 0.001054 0.002092 0.001134 0.00000 -5.95756938e-01 -3.26147494e-01 -1.61645678e-03 3.25144785e+02 9.76415247e+00 2.02982699e+02 5.05601938e-03 -2.07523077e-02 6.98810795e+01 -2.9478 -2.5353 -0.0020 -0.0020 -0.0016 5.1594 45.0557 48.9902 83.8764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.0236 48.9559 83.8734 96.0189 181.6644 190.0350 192.2594 209.5544 242.9670 243.6936 285.7090 311.3437 314.6184 388.7454 405.4618 456.6942 463.1949 520.5179 546.6363 579.9154 580.6997 602.7481 615.1007 686.7553 689.3049 704.3712 757.1618 772.5743 783.5862 793.1590 809.0952 816.0853 865.4825 956.5781 986.3493 989.3301 999.9660 1009.8800 1017.0550 1029.3639 1044.9652 1077.8140 1083.0432 1143.9973 1172.6963 1183.0919 1215.7176 1229.5137 1308.6317 1315.6491 1348.2015 1383.5833 1395.1523 1406.7924 1437.5965 1448.8029 1461.8083 1464.0985 1489.4317 1523.7415 1556.6614 1585.9229 1612.1063 2991.6452 3080.4068 3093.1736 3127.2218 3139.8976 3154.9334 3167.4467 3173.7654 3217.8880 4.7168 4.1205 7.6454 6.2581 1.8900 11.0502 2.3918 3.1827 4.0418 4.6981 6.9011 5.6152 8.4886 6.2290 2.8651 10.9239 3.7198 7.5792 4.7646 8.8841 7.3931 8.5780 6.4820 5.5976 7.3113 1.7207 1.9464 6.3947 1.6282 10.6374 6.2795 3.5584 1.2451 1.4332 3.2985 5.6992 1.3761 1.3309 2.3554 2.1904 1.4888 1.7582 3.0385 2.2977 1.0557 1.1245 3.1931 3.0976 8.9541 1.4780 5.1915 5.6416 7.5451 1.2318 3.2634 4.2819 1.2219 1.0442 2.8817 4.9698 6.7297 6.3291 6.1673 1.0360 1.0981 1.1002 1.0853 1.0895 1.0943 1.0948 1.0992 1.0957 0.0056 0.0058 0.0317 0.0340 0.0367 0.2351 0.0521 0.0823 0.1406 0.1644 0.3319 0.3207 0.4951 0.5546 0.2775 1.3424 0.4702 1.2099 0.8388 1.7603 1.4689 1.8361 1.4449 1.5555 2.0468 0.5030 0.6574 2.2488 0.5890 3.9428 2.4220 1.3963 0.5495 0.7727 1.8907 3.2866 0.8107 0.7997 1.4355 1.3674 0.9578 1.2034 2.0999 1.7717 0.8554 0.9274 2.7806 2.7590 9.0346 1.5073 5.5598 6.3630 8.6528 1.4363 3.9737 5.2955 1.5384 1.3187 3.7666 6.7984 9.6081 9.3790 9.4434 5.4632 6.1393 6.2022 6.2537 6.3287 6.4177 6.4717 6.5234 6.6846 2.0383 0.5664 0.1714 1.0392 0.1207 0.8828 0.5072 0.0840 0.6806 1.0756 0.6537 0.5062 8.4053 2.0557 0.0006 1.7782 4.1634 0.2627 0.0005 0.1578 18.7730 9.2896 0.2788 1.0448 9.7988 70.2574 68.4708 2.3232 0.3873 87.5205 36.6314 19.4611 0.0001 5.4137 5.2854 2.3222 0.0004 0.8529 16.1856 13.6381 6.7467 7.5354 33.6730 44.0155 0.0622 20.3438 15.1058 52.2829 72.9167 16.7278 50.2027 112.9780 66.5433 27.3739 91.7558 183.3494 52.8228 16.5227 29.0717 51.0144 171.4078 0.4127 2.9833 25.8410 11.4357 16.8908 0.0647 15.1798 27.6093 9.4746 21.4369 1.6193 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.04 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 -0.29 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.04 0.00 0.00 -0.23 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 -0.41 -0.11 0.02 -0.30 0.11 -0.02 -0.30 0.00 0.00 0.26 0.00 0.00 -0.19 0.00 0.00 0.11 0.00 0.00 -0.37 0.00 0.00 -0.22 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 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