Gaussian 09 GINC-KIMIK2022 CBGUSER 000240059 EM64L-G09RevD.01 2-Feb-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 239.59359999999987 0 1 AuxInfo=1/0/N:13,10,14,15,11,12,16,6,17,8,7,9,1,4,5,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s8;s8;s10;s11;s12;s2s13;s1s14s15;s6;s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22085.inp" -scrdir="/scratch/" chk=000240059.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 000240059 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 16 9 6 9 20 8 9 21 7 18 19 10 11 12 13 22 14 23 15 24 16 25 17 26 17 27 28 1.7247 1.4055 1.3967 1.2176 1.4875 1.4233 1.0195 1.4301 1.4209 1.0212 1.4837 1.1258 1.1186 1.3729 1.4128 1.4078 1.4418 1.0723 1.3944 1.0875 1.3936 1.0976 1.3709 1.073 1.3969 1.0906 1.3978 1.0914 1.0675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 7 6 6 9 8 8 9 4 4 4 7 7 18 2 2 6 5 5 11 3 3 4 7 7 13 8 8 14 8 8 15 10 10 16 11 11 17 12 12 17 2 2 13 1 1 14 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 9 20 20 9 21 21 7 18 19 18 19 19 6 10 10 11 12 12 4 5 5 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 17 27 27 13 28 28 14 15 15 105.7139 116.8344 114.0074 119.5038 124.6582 115.6529 119.1749 111.9092 109.7811 107.4203 110.553 110.4712 106.517 114.5871 110.1878 135.2238 116.9102 122.6483 120.432 122.099 124.0302 113.7669 106.7644 128.0529 125.1789 119.6859 120.9338 119.3803 119.6181 120.4888 119.8929 106.7878 125.1951 128.0169 119.1494 120.366 120.4846 119.3472 120.1895 120.4633 110.546 113.1329 136.321 119.0642 119.1687 121.767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 16 16 7 7 9 9 9 20 20 20 6 6 20 20 9 9 21 21 8 8 21 21 4 4 18 18 19 19 2 2 6 6 5 5 12 12 5 5 11 11 7 7 22 22 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 26 12 12 27 27 2 2 2 2 4 4 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 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 16 16 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 10 13 28 7 18 19 7 18 19 3 5 3 5 11 12 11 12 3 4 3 4 2 10 2 10 2 10 13 22 13 22 14 23 14 23 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 2 28 2 28 1 15 1 15 1 14 1 14 179.7526 0.0988 -0.1347 179.7982 107.1923 -15.954 -131.3898 -38.8547 -162.001 82.5632 16.6123 -166.9555 160.7233 -22.8445 174.3833 -6.7368 2.7082 -178.4119 2.6961 -173.6568 174.0994 -2.2536 -101.2055 78.3333 21.503 -158.9582 139.1527 -41.3086 -0.0289 -179.3453 -179.5821 1.1016 178.6772 -1.2649 -0.229 179.8289 -178.671 1.5012 0.1706 -179.6572 -0.054 -179.8859 179.2874 -0.5445 0.1294 -179.9237 -179.9275 0.0194 -0.0147 -179.9985 179.8142 -0.1697 0.1184 -179.7922 179.944 0.0334 179.9875 0.0267 0.0407 -179.9201 179.9543 -0.0849 -0.0619 179.8989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 42005 LenC2= 6908 LenP2D= 22526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.95D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00190 0.00613 0.01211 0.01248 0.01343 0.01393 0.01594 0.01760 0.01865 0.01970 0.02038 0.02061 0.02078 0.02116 0.02124 0.02136 0.02147 0.02150 0.02313 0.04265 0.04999 0.05386 0.06109 0.06546 0.10107 0.13082 0.15405 0.15925 0.15985 0.16000 0.16000 0.16010 0.16020 0.16043 0.16093 0.20992 0.21627 0.22029 0.22253 0.22558 0.23068 0.23871 0.24762 0.24992 0.25211 0.26605 0.27906 0.29831 0.31433 0.31735 0.33626 0.34082 0.34465 0.34673 0.34776 0.35137 0.36278 0.36890 0.37241 0.37808 0.38620 0.40997 0.41606 0.41961 0.42280 0.42876 0.43987 0.44133 0.44518 0.44840 0.46032 0.46191 0.47750 0.48707 0.53099 0.60658 0.88929 RFO step: Lambda=-2.92030149D-07. 1 2 3 0.00273176 0.00000286 0.00000000 0.00000183 0.00000117 0.00000117 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 R29 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 A46 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 D63 D64 3.45330 2.67312 2.65768 2.39648 2.78440 2.63825 1.92907 2.68420 2.65895 1.93142 2.83069 2.08957 2.09264 2.62137 2.68786 2.68684 2.73962 2.05719 2.66313 2.07409 2.66679 2.06200 2.61460 2.05601 2.66009 2.06647 2.65873 2.06715 2.05271 1.86287 2.10591 2.05502 2.12143 2.22770 2.00737 2.04805 1.97435 1.84505 1.93525 1.95010 1.88359 1.87351 2.05035 1.90428 2.32830 2.04742 2.15289 2.08287 2.13594 2.16871 1.97854 1.87526 2.19598 2.21193 2.10934 2.09688 2.07696 2.09038 2.08294 2.10985 1.86269 2.21652 2.20397 2.07387 2.10340 2.10591 2.09177 2.09159 2.09982 1.91967 2.01800 2.34552 2.07954 2.08552 2.11812 -3.12154 -0.00069 0.00247 -3.14046 2.30084 0.16154 -1.86351 -0.79765 -2.93695 1.32119 0.06290 -3.08141 -3.12345 0.01542 3.13077 -0.01045 -0.02362 3.11835 0.04267 -3.09614 -3.08587 0.05851 -1.15629 2.01229 0.92341 -2.19120 2.97920 -0.13541 -0.00124 -3.13783 3.11502 -0.02157 -3.13987 0.00111 0.00136 -3.14084 3.13853 -0.00662 -0.00268 3.13536 0.00272 -3.13702 3.13925 -0.00049 0.00074 -3.14140 -3.14024 0.00080 0.00190 -3.14159 -3.13608 0.00361 -0.00320 3.14008 3.13655 -0.00335 3.14073 -0.00156 -0.00031 3.14058 3.14114 0.00024 0.00145 -3.13944 -0.00008 -0.00002 0.00001 -0.00023 0.00005 0.00011 0.00003 0.00010 0.00007 -0.00002 0.00000 -0.00005 0.00001 0.00008 0.00003 0.00001 0.00000 0.00005 0.00004 0.00001 0.00004 -0.00002 0.00007 0.00004 0.00007 0.00002 0.00010 0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00007 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00006 0.00006 0.00000 0.00002 0.00009 -0.00011 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00005 0.00003 -0.00008 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 -0.00008 0.00001 -0.00031 0.00019 0.00031 0.00009 0.00029 0.00011 -0.00004 -0.00008 -0.00009 0.00005 0.00011 0.00003 -0.00003 0.00002 0.00007 0.00008 0.00002 0.00006 -0.00003 0.00006 0.00007 0.00010 0.00003 0.00015 0.00001 0.00007 -0.00013 0.00004 -0.00017 0.00016 -0.00002 -0.00014 0.00017 0.00017 0.00003 -0.00006 0.00022 -0.00016 -0.00022 -0.00010 0.00012 -0.00001 -0.00013 0.00006 0.00007 0.00020 0.00008 -0.00029 -0.00005 0.00020 -0.00015 -0.00008 0.00003 0.00005 -0.00003 -0.00003 0.00006 -0.00009 -0.00009 0.00018 0.00012 -0.00002 -0.00010 0.00009 0.00002 -0.00011 0.00014 -0.00021 0.00007 0.00013 0.00004 -0.00017 -0.00030 -0.00020 0.00051 0.00008 -0.00022 -0.00062 -0.00035 -0.00170 -0.00210 -0.00183 -0.00091 -0.00031 0.00062 0.00122 -0.00045 -0.00051 0.00003 -0.00003 0.00002 -0.00060 -0.00047 -0.00109 0.00053 0.00040 0.00085 0.00072 0.00060 0.00048 -0.00016 0.00019 -0.00005 0.00031 -0.00010 -0.00008 -0.00004 -0.00002 0.00009 0.00013 0.00003 0.00007 0.00047 0.00009 0.00012 -0.00026 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00004 -0.00061 -0.00006 -0.00023 0.00031 0.00003 0.00003 0.00005 0.00005 -0.00005 -0.00004 -0.00003 -0.00003 -0.00006 -0.00001 0.00003 -0.00009 -0.00009 0.00001 -0.00002 -0.00006 0.00005 -0.00001 0.00008 -0.00004 0.00001 0.00002 0.00002 -0.00001 0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00006 0.00003 0.00008 0.00003 0.00003 0.00008 -0.00002 0.00015 -0.00014 0.00005 -0.00003 -0.00002 -0.00004 -0.00012 0.00010 -0.00016 0.00014 0.00009 0.00016 -0.00002 -0.00014 0.00001 0.00000 -0.00001 -0.00008 0.00020 -0.00012 -0.00002 0.00010 -0.00008 0.00001 0.00002 -0.00003 -0.00004 0.00006 -0.00002 0.00006 -0.00009 0.00004 0.00007 -0.00002 -0.00004 0.00011 -0.00003 -0.00008 -0.00009 0.00004 0.00005 0.00009 0.00006 -0.00015 -0.00010 -0.00020 0.00008 0.00011 -0.00211 -0.00180 -0.00188 -0.00193 -0.00162 -0.00171 0.00047 0.00013 0.00029 -0.00005 -0.00026 -0.00042 -0.00014 -0.00030 -0.00054 -0.00020 -0.00066 -0.00031 0.00036 0.00049 0.00006 0.00018 0.00016 0.00028 0.00023 0.00016 0.00012 0.00005 -0.00019 -0.00020 -0.00003 -0.00005 0.00023 0.00037 0.00007 0.00020 -0.00018 -0.00027 -0.00011 -0.00020 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00003 -0.00019 -0.00017 0.00006 0.00003 0.00015 0.00011 0.00002 0.00003 0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00046 -0.00009 0.00004 -0.00040 0.00010 0.00032 0.00006 0.00024 0.00017 -0.00005 0.00000 -0.00014 0.00005 0.00012 0.00005 -0.00004 0.00007 0.00011 0.00007 0.00002 0.00006 -0.00003 0.00009 0.00009 0.00016 0.00006 0.00023 0.00004 0.00009 -0.00005 0.00003 -0.00002 0.00004 0.00003 -0.00017 0.00014 0.00013 -0.00009 0.00005 0.00006 -0.00002 -0.00013 0.00005 0.00009 -0.00015 -0.00013 0.00006 0.00007 0.00013 0.00028 -0.00041 -0.00007 0.00030 -0.00023 -0.00006 0.00005 0.00001 -0.00007 0.00003 0.00004 -0.00003 -0.00019 0.00022 0.00018 -0.00004 -0.00014 0.00020 -0.00001 -0.00019 0.00005 -0.00017 0.00012 0.00022 0.00010 -0.00032 -0.00039 -0.00040 0.00059 0.00019 -0.00233 -0.00242 -0.00223 -0.00364 -0.00372 -0.00354 -0.00044 -0.00018 0.00091 0.00117 -0.00071 -0.00093 -0.00011 -0.00033 -0.00052 -0.00079 -0.00113 -0.00140 0.00089 0.00089 0.00090 0.00091 0.00076 0.00076 0.00007 0.00035 0.00007 0.00035 -0.00029 -0.00028 -0.00007 -0.00007 0.00032 0.00050 0.00009 0.00028 0.00029 -0.00018 0.00000 -0.00046 0.00000 -0.00003 0.00000 -0.00003 -0.00004 -0.00003 -0.00023 -0.00021 -0.00055 -0.00004 -0.00009 0.00042 0.00006 0.00005 0.00009 0.00008 -0.00004 -0.00004 -0.00005 -0.00005 3.45284 2.67303 2.65772 2.39608 2.78450 2.63857 1.92913 2.68443 2.65911 1.93138 2.83069 2.08943 2.09270 2.62149 2.68791 2.68680 2.73969 2.05730 2.66320 2.07411 2.66684 2.06196 2.61469 2.05610 2.66025 2.06653 2.65896 2.06719 2.05281 1.86282 2.10594 2.05500 2.12147 2.22773 2.00721 2.04819 1.97449 1.84495 1.93529 1.95016 1.88357 1.87338 2.05040 1.90438 2.32816 2.04729 2.15295 2.08294 2.13606 2.16899 1.97813 1.87519 2.19628 2.21170 2.10928 2.09693 2.07697 2.09031 2.08298 2.10989 1.86266 2.21633 2.20419 2.07406 2.10336 2.10577 2.09197 2.09158 2.09963 1.91972 2.01782 2.34564 2.07975 2.08563 2.11781 -3.12193 -0.00109 0.00306 -3.14028 2.29851 0.15912 -1.86574 -0.80128 -2.94068 1.31765 0.06246 -3.08159 -3.12254 0.01659 3.13006 -0.01138 -0.02373 3.11801 0.04215 -3.09693 -3.08700 0.05711 -1.15540 2.01318 0.92431 -2.19030 2.97996 -0.13465 -0.00117 -3.13747 3.11509 -0.02121 -3.14016 0.00082 0.00129 -3.14091 3.13885 -0.00611 -0.00259 3.13563 0.00301 -3.13719 3.13925 -0.00095 0.00075 -3.14143 -3.14024 0.00076 0.00186 3.14157 -3.13631 0.00340 -0.00375 3.14004 3.13646 -0.00293 3.14078 -0.00151 -0.00022 3.14067 3.14110 0.00021 0.00140 -3.13949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000038 0.009273 0.002732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.822109e-07 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 R29 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 16 9 6 9 20 8 9 21 7 18 19 10 11 12 13 22 14 23 15 24 16 25 17 26 17 27 28 1.8274 1.4146 1.4064 1.2682 1.4734 1.3961 1.0208 1.4204 1.4071 1.0221 1.4979 1.1058 1.1074 1.3872 1.4224 1.4218 1.4497 1.0886 1.4093 1.0976 1.4112 1.0912 1.3836 1.088 1.4077 1.0935 1.4069 1.0939 1.0862 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 A46 7 6 6 9 8 8 9 4 4 4 7 7 18 2 2 6 5 5 11 3 3 4 7 7 13 8 8 14 8 8 15 10 10 16 11 11 17 12 12 17 2 2 13 1 1 14 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 9 20 20 9 21 21 7 18 19 18 19 19 6 10 10 11 12 12 4 5 5 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 17 27 27 13 28 28 14 15 15 106.7346 120.6596 117.7437 121.5491 127.6377 115.0141 117.3444 113.1222 105.7133 110.8816 111.7325 107.9218 107.3444 117.4764 109.1075 133.4019 117.3085 123.3518 119.3397 122.3801 124.2577 113.362 107.4444 125.8204 126.7345 120.8565 120.1426 119.0009 119.7701 119.3439 120.8857 106.7243 126.9974 126.2782 118.8242 120.516 120.6597 119.8497 119.8393 120.3109 109.9889 115.6226 134.3884 119.1487 119.4918 121.3596 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D63 16 16 7 7 9 9 9 20 20 20 6 6 20 20 9 9 21 21 8 8 21 21 4 4 18 18 19 19 2 2 6 6 5 5 12 12 5 5 11 11 7 7 22 22 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 26 12 12 27 2 2 2 2 4 4 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 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 16 16 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 10 13 28 7 18 19 7 18 19 3 5 3 5 11 12 11 12 3 4 3 4 2 10 2 10 2 10 13 22 13 22 14 23 14 23 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 2 28 2 28 1 15 1 15 1 14 1 -178.8509 -0.0396 0.1416 -179.9353 131.8286 9.2555 -106.7711 -45.7019 -168.275 75.6984 3.6041 -176.552 -178.9606 0.8832 179.3798 -0.5988 -1.3534 178.6681 2.4449 -177.3956 -176.8071 3.3524 -66.2503 115.2957 52.9073 -125.5467 170.6955 -7.7585 -0.0708 -179.7841 178.4776 -1.2357 -179.9014 0.0634 0.078 -179.9572 179.8245 -0.3791 -0.1536 179.6428 0.1557 -179.7379 179.8657 -0.028 0.0427 -179.9891 -179.9226 0.0457 0.1089 180.0 -179.6844 0.2068 -0.1836 179.9135 179.7111 -0.1918 179.9504 -0.0896 -0.0178 179.9422 179.9738 0.014 0.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 239.59359999999987 AuxInfo=1/0/N:13,10,14,15,11,12,16,6,17,8,7,9,1,4,5,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s8;s8;s10;s11;s12;s2s13;s1s14s15;s6;s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.982992 0.000000 6.781842 3.866415 0.000000 8.203975 3.332699 2.313070 0.000000 5.927586 4.905578 2.331908 2.382200 0.000000 9.331454 2.431530 2.778404 1.487522 3.732442 0.000000 10.084331 1.405523 3.777351 2.461964 4.499003 1.483730 0.000000 4.499133 5.971882 2.920758 3.742964 1.430054 4.992722 5.771044 0.000000 6.875833 3.829003 1.217600 1.423342 1.420869 2.479947 3.426903 2.524865 0.000000 11.070808 2.278670 5.046515 3.373497 5.366882 2.641688 1.372942 6.703520 4.508754 0.000000 3.989729 7.130165 4.313830 4.783193 2.422755 6.154403 6.856384 1.412765 3.763449 7.630903 0.000000 3.992140 6.174735 2.794184 4.406248 2.489784 5.386898 6.212359 1.407771 3.000773 7.315191 2.447956 0.000000 11.591687 2.274681 5.796546 4.486196 6.201163 3.736392 2.259579 7.424343 5.389348 1.441804 8.347372 7.934093 0.000000 2.695634 8.262862 5.275260 6.083944 3.707807 7.399245 8.112590 2.427223 4.945273 8.938746 1.394384 2.816388 9.583646 0.000000 2.697844 7.455236 4.127665 5.791328 3.749677 6.774433 7.576323 2.421420 4.392331 8.670390 2.812126 1.393637 9.225996 2.441542 0.000000 10.955679 1.396724 5.185032 4.429089 5.933758 3.608549 2.233763 7.007538 5.026023 2.258296 8.048064 7.296791 1.370889 9.184353 8.534651 0.000000 1.724672 8.387692 5.181977 6.487810 4.203108 7.646684 8.408298 2.774462 5.178353 9.382256 2.406876 2.409487 9.960585 1.396877 1.397825 9.384406 0.000000 9.080665 2.511541 2.305752 2.147917 3.948110 1.125769 2.154446 4.995850 2.540339 3.477330 6.294470 5.088834 4.328005 7.419287 6.429393 3.864585 7.459126 0.000000 10.077742 3.287636 3.573126 2.111952 4.440266 1.118618 2.147952 5.725318 3.258931 2.937832 6.826416 6.169104 4.207181 8.095047 7.548894 4.320184 8.391211 1.798529 0.000000 8.490660 3.609366 3.193211 1.019522 2.567485 2.118062 2.607160 3.996666 2.120056 3.121477 4.803602 4.901192 4.258343 6.171682 6.246168 4.449666 6.767138 3.013254 2.598906 0.000000 6.403425 5.245600 3.219295 2.526337 1.021234 3.992607 4.647671 2.086255 2.115771 5.287131 2.534889 3.370388 6.189366 3.925937 4.507444 6.136471 4.708138 4.457883 4.579713 2.318168 0.000000 11.536063 3.320557 5.627375 3.644643 5.688268 3.093731 2.202235 7.087222 4.943781 1.072337 7.905761 7.838553 2.238352 9.262663 9.204358 3.289541 9.825401 4.082682 3.070244 3.208216 5.441616 0.000000 4.843770 7.303887 4.848969 4.802398 2.641419 6.253269 6.879677 2.181305 4.058654 7.484965 1.087496 3.437504 8.250051 2.148219 3.899605 8.124216 3.391424 6.579014 6.849557 4.606046 2.307943 7.632560 0.000000 4.859155 5.540127 2.073710 4.105128 2.748439 4.825823 5.682646 2.180457 2.697997 6.894875 3.444742 1.097574 7.484006 3.913958 2.161378 6.741132 3.406353 4.339645 5.625193 4.778894 3.751875 7.500649 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|27 H 1S|2S|28 H 1S|2S 0.74381 1.22406 0.97419 1.01014 1.08510 0.92460 1.78550 1.80069 1.80299 0.22816 0.22745 0.22731 0.71027 0.89783 0.92664 0.57707 0.91386 0.96261 1.13242 0.85923 0.96292 0.88649 1.17438 1.07613 1.16825 0.36832 0.23009 0.35590 1.13241 0.85929 0.96809 0.83686 1.28281 1.07179 1.07211 0.43064 0.30588 0.29244 1.15925 0.83107 0.82812 0.73582 0.93530 1.10626 1.04086 0.14084 0.36472 0.26029 1.15911 0.83119 0.81672 0.75576 0.96910 1.08262 1.07076 0.18432 0.32704 0.31275 1.17425 0.81425 0.72443 0.71630 0.80881 0.95188 0.89924 0.06838 0.23483 0.12144 1.17442 0.81405 0.77147 0.30688 0.91259 0.71932 0.90826 0.05936 -0.08239 0.04820 1.17439 0.81410 0.76696 0.29447 0.81422 0.87274 0.88892 -0.08583 -0.01491 -0.01818 1.17445 0.81438 0.79311 0.12685 0.85469 0.82127 0.83238 0.08559 0.09144 0.11257 1.17430 0.81421 0.74848 0.51632 0.85250 0.94444 0.85922 0.15967 0.21361 0.14229 1.17431 0.81411 0.74794 0.53291 0.91182 0.87026 0.86275 0.11347 0.22170 0.19525 1.17432 0.81408 0.75191 0.54255 0.93890 0.84046 0.86139 0.05812 0.13858 0.18598 1.17434 0.81425 0.75554 0.46573 0.87805 0.88244 0.88297 0.22160 -0.03153 0.22098 1.17435 0.81409 0.75320 0.49661 0.92675 0.84777 0.85659 0.07971 0.08855 0.14664 1.17436 0.81404 0.75219 0.52397 0.91138 0.86457 0.85295 -0.02061 0.19236 0.14719 1.17443 0.81413 0.77524 0.44770 0.79130 0.98426 0.78515 0.14103 0.13449 0.13512 1.17435 0.81401 0.75254 0.60496 0.80320 0.89154 0.91110 -0.03575 0.11949 0.13437 0.49057 0.22554 0.50657 0.25066 0.49987 0.21711 0.49835 0.20984 0.51833 0.21031 0.51926 0.25248 0.50071 0.18641 0.51675 0.22081 0.51420 0.23415 0.51342 0.23310 0.51879 0.21298 -3.9883 3.2260 3.3661 6.1355 -108.2395 -97.3954 -104.2025 0.8612 -3.6278 5.2215 -4.9604 5.8837 -0.9234 0.8612 -3.6278 5.2215 -276.4411 5.4659 3.2911 -64.0799 24.6092 41.5933 -49.0185 6.9111 11.8085 22.0335 -9842.9469 -613.3147 -558.2998 306.8186 -43.9503 209.8675 5.8679 119.9729 0.0257 -1581.0034 -1560.0544 -181.8599 31.2704 8.3809 64.5354 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 0 0 239.59359999999987 AuxInfo=1/0/N:13,10,14,15,11,12,16,6,17,8,7,9,1,4,5,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s8;s8;s10;s11;s12;s2s13;s1s14s15;s6;s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.469149 0.000000 7.016921 4.307496 0.000000 8.333629 3.080581 2.335304 0.000000 6.063520 4.860899 2.365784 2.342396 0.000000 9.539927 2.489991 2.834378 1.473444 3.723269 0.000000 10.592726 1.414556 4.073591 2.479577 4.694476 1.497939 0.000000 4.644876 6.081988 2.989666 3.712951 1.420416 5.012399 6.032142 0.000000 7.053102 3.937999 1.268161 1.396103 1.407054 2.493612 3.638628 2.537389 0.000000 11.880967 2.282508 5.404641 3.632925 5.890665 2.650198 1.387169 7.273322 4.914304 0.000000 4.108066 7.058046 4.391539 4.742915 2.427850 6.149940 7.051242 1.422353 3.775294 8.206312 0.000000 4.120180 6.630722 2.898182 4.433485 2.501951 5.491355 6.622149 1.421814 3.062243 7.944083 2.454886 0.000000 12.550589 2.285290 6.286370 4.612299 6.683075 3.772943 2.287301 8.023890 5.801529 1.449746 8.890156 8.711196 0.000000 2.797644 8.328003 5.388777 6.073518 3.732619 7.438348 8.380601 2.462776 4.990218 9.572197 1.409266 2.841976 10.236865 0.000000 2.801849 7.967353 4.255128 5.831369 3.774242 6.901087 8.021022 2.450622 4.469811 9.346952 2.819480 1.411202 10.080830 2.454041 0.000000 11.732616 1.406383 5.713064 4.324815 6.125973 3.669118 2.263745 7.364796 5.294133 2.273873 8.239528 7.983266 1.383584 9.523698 9.301741 0.000000 1.827407 8.711375 5.314164 6.511768 4.236319 7.742410 8.788094 2.817470 5.249963 10.064206 2.424950 2.438735 10.757647 1.407660 1.406941 9.984386 0.000000 9.291072 2.762042 2.312783 2.067900 3.879699 1.105753 2.166359 4.981773 2.495258 3.384822 6.261113 5.176518 4.349343 7.442632 6.553698 4.037680 7.548811 0.000000 10.078188 3.391440 3.433757 2.135532 4.321963 1.107379 2.119195 5.592313 3.144304 2.795695 6.704059 6.057969 4.150830 7.987026 7.450418 4.376267 8.292825 1.782990 0.000000 8.571657 3.321518 3.252019 1.020817 2.523723 2.147904 2.722381 3.940332 2.117203 3.622450 4.708175 4.917546 4.539547 6.102349 6.261779 4.363613 6.747275 2.981022 2.629880 0.000000 6.523545 4.884305 3.245488 2.459525 1.022066 3.930201 4.697460 2.071213 2.084603 5.751280 2.527916 3.377449 6.493324 3.934804 4.521790 6.015082 4.727568 4.337992 4.490536 2.206389 0.000000 12.394799 3.333496 5.894350 4.061719 6.364294 3.060519 2.208367 7.763953 5.392621 1.088618 8.679324 8.453279 2.274806 10.057854 9.862063 3.327763 10.571553 3.865558 2.791642 3.990384 6.193594 0.000000 4.963393 6.994654 4.911406 4.733270 2.643750 6.198565 6.961468 2.189881 4.049028 8.000025 1.097562 3.452493 8.642964 2.165751 3.917012 8.067290 3.416841 6.493085 6.727292 4.462759 2.293809 8.441105 0.000000 4.984275 6.193844 2.173596 4.151996 2.747557 4.967698 6.154413 2.175487 2.765161 7.502224 3.441169 1.091162 8.299593 3.933086 2.182434 7.582168 3.433486 4.474699 5.521557 4.832497 3.749552 8.011029 4.351759 0.000000 13.588849 3.335434 7.369429 5.641810 7.707894 4.802515 3.340396 9.058835 6.864840 2.276816 9.874656 9.782501 1.087996 11.230908 11.149250 2.208953 11.795918 5.395126 5.067701 5.489701 7.456742 2.755591 9.568231 9.385272 0.000000 2.929614 9.136601 6.426692 6.918252 4.605736 8.328507 9.205618 3.454973 5.933516 10.342697 2.178735 3.935497 10.967736 1.093529 3.444542 10.268433 2.178813 8.410436 8.864045 6.827421 4.624586 10.815128 2.496724 5.026612 11.925956 0.000000 2.930791 8.552656 4.689065 6.543552 4.669036 7.469711 8.624613 3.442230 5.151223 9.976180 3.913353 2.173541 10.713493 3.442604 1.093889 9.906049 2.174755 6.983854 7.999050 7.082795 5.496649 10.496081 5.010867 2.515644 11.794252 4.344672 0.000000 11.956628 2.116392 6.285937 5.095791 6.641198 4.574859 3.265266 7.779582 5.909899 3.352998 8.596744 8.365140 2.279667 9.819217 9.616158 1.086249 10.265332 4.817644 5.373622 5.133618 6.534969 4.390778 8.433273 7.995293 2.789036 10.533364 10.200388 0.000000 1.7034184 0.1171346 0.1155913 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= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 42005 LenC2= 6783 LenP2D= 22067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.58D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1182.55193609551 -1182.48697940099 0.064956694520 -1182.74979825818 -0.262818857190 -1182.77712033354 -0.027322075355 -1182.85495270829 -0.077832374753 -1182.85817957083 -0.003226862535 -1182.85913813786 -0.000958567033 -1182.85921788257 -0.000079744716 -1182.85922918270 -0.000011300124 -1182.85917849595 0.000050686750 -1182.85917805631 0.000000439637 -1182.85917879364 -0.000000737326 -1182.85917889980 -0.000000106161 -1182.85917891484 -0.000000015039 -1182.85917891583 -0.000000000997 -1182.85917891595 -0.000000000119 -1182.85917891594 0.000000000017 -1182.85917892 17 1.178819795494e+03 -5.117900345514e+03 1.587050102246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56913738e+00 1.26920479e+00 1.32433185e+00 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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.045324225 -0.016048684 -0.000562260 -0.001642500 0.001918167 0.002084546 0.003071563 -0.043951437 -0.047108679 0.008172789 -0.015504353 -0.003513309 -0.002050614 -0.003822783 -0.007943251 -0.000228265 0.014801627 -0.017480647 0.007854190 -0.001134521 -0.014143241 -0.017582723 0.008945877 0.005813318 -0.004708625 0.051990812 0.048113893 -0.004082460 -0.005052837 0.003959492 -0.002966710 -0.000207371 -0.001125307 -0.010019139 -0.007867285 -0.010817986 -0.000771046 0.004807761 0.001689222 0.003627437 0.004443840 0.005340680 0.002875853 -0.002500265 -0.001925122 0.002854789 -0.006768606 -0.002002106 -0.022207035 0.006799579 -0.000777836 0.001367819 0.009067133 0.012828635 0.001224321 -0.006285157 0.003729661 0.002011564 0.003503810 0.003145429 -0.001873773 -0.000097788 -0.000464343 -0.001317048 0.011760219 -0.000093802 -0.002492198 0.004398521 0.003715360 0.002918235 0.003237917 0.004353596 -0.007604883 -0.002478989 0.007762037 0.002055784 0.000555522 0.001211905 0.000817423 -0.001208486 -0.000898186 -0.004628974 -0.013302224 0.005108300 0.051990812 0.013405565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1182.87543689987 -1182.87551477232 -0.000077872454 -1182.87551466582 0.000000106505 -1182.87553623949 -0.000021573678 -1182.87553572124 0.000000518255 -1182.87553651684 -0.000000795600 -1182.87553661347 -0.000000096635 -1182.87553665631 -0.000000042833 -1182.87553665710 -0.000000000794 -1182.87553665720 -0.000000000101 -1182.87553665722 -0.000000000018 -1182.87553666 11 1.178154187847e+03 -5.070565199768e+03 1.563731696563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -100.695918 -18.835205 -18.738554 -14.049767 -14.036325 -10.039192 -9.969285 -9.964924 -9.961949 -9.960020 -9.956229 -9.921892 -9.921358 -9.919809 -9.919156 -9.917043 -9.907694 -9.174932 -7.000652 -6.986935 -6.986713 -1.023241 -0.969526 -0.875938 -0.852054 -0.801933 -0.754595 -0.740397 -0.715887 -0.690117 -0.672487 -0.634561 -0.584016 -0.567390 -0.553019 -0.543463 -0.523431 -0.509528 -0.496066 -0.479931 -0.444911 -0.428775 -0.417090 -0.412349 -0.406871 -0.398661 -0.388139 -0.386320 -0.381586 -0.375518 -0.362378 -0.351751 -0.346212 -0.337982 -0.325305 -0.320626 -0.303709 -0.262847 -0.258938 -0.255984 -0.237393 -0.230057 -0.225994 -0.210398 -0.192517 -0.048659 -0.047967 -0.042765 -0.009352 0.006601 0.013378 0.024437 0.065095 0.080380 0.089701 0.097297 0.097724 0.109300 0.118253 0.124740 0.128238 0.139129 0.145868 0.151108 0.155066 0.158846 0.169854 0.177254 0.197803 0.216992 0.217707 0.224569 0.254503 0.259812 0.265918 0.270777 0.278539 0.279830 0.292142 0.298146 0.300832 0.303426 0.315709 0.316464 0.325709 0.336712 0.340232 0.345290 0.352114 0.353571 0.361231 0.364800 0.367847 0.380590 0.387173 0.398002 0.399609 0.405532 0.415613 0.419622 0.422788 0.428579 0.434424 0.447023 0.459009 0.483477 0.484211 0.498327 0.517816 0.543059 0.563172 0.572415 0.597231 0.605238 0.613389 0.618804 0.625160 0.631864 0.646060 0.684190 0.694500 0.717201 0.731650 0.734007 0.751757 0.779765 0.786172 0.796383 0.801364 0.827399 0.842341 0.849163 0.870022 0.889187 0.905536 0.929111 0.943618 0.959409 0.960961 0.997063 1.018323 1.031167 1.060605 1.092260 1.104415 1.117409 1.123838 1.134278 1.184286 1.220619 1.244739 1.285825 1.342760 1.360006 1.406971 1.433536 1.476823 1.700024 1.705477 5.881738 5.912910 5.916548 8.811044 22.261531 22.355510 22.390381 22.424528 22.519127 22.562286 22.564353 22.616774 22.625996 22.684179 22.704278 22.765037 31.458442 31.505093 41.490175 41.546252 217.712447 137.016911 29.115959 29.117705 22.045047 22.046094 15.960133 15.956111 15.957409 15.956601 15.956655 15.957706 15.955033 15.955036 15.955495 15.955760 15.954849 15.954517 21.398092 20.479145 20.497564 20.497459 2.485107 2.324558 2.191541 1.945547 1.943711 2.258541 1.822519 1.760204 1.614386 2.002205 1.813728 1.605475 1.651043 1.616344 1.580001 1.536991 1.578138 1.343066 1.292580 1.488011 1.670760 1.456555 1.334699 1.480077 1.448498 1.391595 1.464202 1.329871 1.367957 1.972363 1.674547 1.255691 1.926678 2.194492 1.421317 1.635408 2.379299 1.585050 1.990598 1.164398 1.798677 2.185142 1.679700 1.726538 1.739825 1.495814 1.763656 2.623840 1.913893 1.825704 1.317978 1.828011 1.455170 1.619070 1.779543 1.407413 1.268861 1.428834 1.676967 1.749238 1.531019 1.395732 1.368898 1.463049 1.488238 1.325732 1.351713 1.782338 1.330780 1.227517 1.109729 1.308202 1.447919 1.550586 1.680394 1.346711 1.684936 1.731812 1.593482 1.528256 1.474960 1.623550 1.788799 1.357236 1.617949 2.011200 1.697478 1.663488 1.814739 1.585584 1.729846 1.990290 1.848391 1.903854 1.569323 2.151670 1.704163 1.901663 1.908799 2.379504 2.209686 1.779409 1.843386 1.877661 2.536005 1.780644 3.353060 2.557275 2.126413 2.106660 2.310457 2.646688 2.716130 2.156175 2.931913 2.464476 2.698458 2.746299 2.527180 3.207299 2.488764 2.491615 2.655834 2.634059 2.755452 2.831063 2.831588 2.985474 2.672825 2.527497 2.872597 2.821429 2.774172 2.697449 2.981993 3.005963 2.936691 2.811179 2.878056 2.761520 3.056192 2.735842 3.359366 2.824891 2.687971 2.941997 2.748743 2.682855 2.804634 3.024870 2.783548 2.842525 2.889652 3.411790 3.286877 3.771814 5.342035 4.990215 16.519698 16.515904 16.580194 34.858793 57.408622 57.402615 57.395401 57.402040 57.408037 57.405620 57.407608 57.392663 57.387459 57.396181 57.385808 57.382551 80.072397 80.073345 105.845470 105.846438 561.916012 1.178154187847D+03 PT2300.300S Fri Feb 2 07:37:03 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 27 28 Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.022290 -0.214134 -0.252314 -0.402534 -0.509372 -0.513808 0.367845 0.493130 0.293255 -0.425047 -0.444518 -0.306292 -0.264368 -0.184262 -0.212403 -0.182860 -0.169815 0.283888 0.242768 0.283019 0.291807 0.271361 0.228263 0.312875 0.262438 0.251653 0.253483 0.268231 0.00000 -10.03919 -9.96928 -9.96492 -9.96195 -9.96002 -9.95623 -9.92189 -9.92136 -9.91981 -9.91916 -9.91704 -9.90769 -9.17493 -7.00065 -6.98693 -6.98671 -1.02324 -0.96953 -0.87594 -0.85205 -0.80193 -0.75459 -0.74040 -0.71589 -0.69012 -0.67249 -0.63456 -0.58402 -0.56739 -0.55302 -0.54346 -0.52343 -0.50953 -0.49607 -0.47993 -0.44491 -0.42878 -0.41709 -0.41235 -0.40687 -0.39866 -0.38814 -0.38632 -0.38159 -0.37552 -0.36238 -0.35175 -0.34621 -0.33798 -0.32531 -0.32063 -0.30371 -0.26285 -0.25894 -0.25598 -0.23739 -0.23006 -0.22599 -0.21040 -0.19252 -0.04866 -0.04797 -0.04276 -0.00935 0.00660 0.01338 0.02444 0.06510 0.08038 0.08970 0.09730 0.09772 0.10930 0.11825 0.12474 0.12824 0.13913 0.14587 0.15111 0.15507 0.15885 0.16985 0.17725 0.19780 0.21699 0.21771 0.22457 0.25450 0.25981 0.26592 0.27078 0.27854 0.27983 0.29214 0.29815 0.30083 0.30343 0.31571 0.31646 0.32571 0.33671 0.34023 0.34529 0.35211 0.35357 0.36123 0.36480 0.36785 0.38059 0.38717 0.39800 0.39961 0.40553 0.41561 0.41962 0.42279 0.42858 0.43442 0.44702 0.45901 0.48348 0.48421 0.49833 0.51782 0.54306 0.56317 0.57241 0.59723 0.60524 0.61339 0.61880 0.62516 0.63186 0.64606 0.68419 0.69450 0.71720 0.73165 0.73401 0.75176 0.77977 0.78617 0.79638 0.80136 0.82740 0.84234 0.84916 0.87002 0.88919 0.90554 0.92911 0.94362 0.95941 0.96096 0.99706 1.01832 1.03117 1.06060 1.09226 1.10442 1.11741 1.12384 1.13428 1.18429 1.22062 1.24474 1.28583 1.34276 1.36001 1.40697 1.43354 1.47682 1.70002 1.70548 5.88174 5.91291 5.91655 8.81104 22.26153 22.35551 22.39038 22.42453 22.51913 22.56229 22.56435 22.61677 22.62600 22.68418 22.70428 22.76504 31.45844 31.50509 41.49017 41.54625 217.71245 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 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-0.13728 2.46106 -0.27264 -0.50403 -0.73779 0.73594 0.47065 -0.21976 1.13673 0.04405 0.00124 0.00094 -0.03549 0.06333 0.11841 -0.06804 0.21958 -0.27084 -0.01563 -0.56426 0.27453 0.39295 0.36140 -0.19975 0.18500 -0.34428 0.01783 -0.22647 -0.13815 -0.17761 0.09205 0.00028 0.45855 -0.72931 1.27081 2.37784 -1.43986 -2.05853 0.45154 -1.76106 -0.77227 0.00370 -1.42295 -0.38650 0.68534 0.55953 -0.36700 -0.87286 -0.00851 0.00006 0.00054 0.00476 -0.01274 -0.03705 -0.06892 0.01311 -0.01549 0.00103 -0.01583 0.00291 -0.00064 -0.00935 0.00054 0.04337 0.00050 0.00270 -0.00961 -0.05645 0.00652 -0.00247 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 27 H 1S 2S 28 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|27 H 1S|2S|28 H 1S|2S 0.74383 1.22403 0.97451 1.01050 1.08647 0.92852 1.78290 1.80176 1.80296 0.22888 0.22788 0.22748 0.67027 0.90543 0.92396 0.59115 0.96482 0.97420 1.13241 0.85926 0.96034 0.89022 1.16374 1.11637 1.13487 0.32829 0.29516 0.34251 1.13250 0.85922 0.97048 0.85922 1.28615 1.06567 1.03615 0.44951 0.36239 0.27529 1.15912 0.83123 0.81914 0.70744 0.94573 1.13824 1.03464 0.12929 0.39327 0.25772 1.15908 0.83120 0.81732 0.74465 0.96595 1.14717 1.02007 0.16258 0.41966 0.22536 1.17423 0.81425 0.72810 0.68626 0.80280 0.97107 0.89513 0.04300 0.22514 0.11761 1.17445 0.81405 0.76948 0.33099 0.93550 0.73951 0.84861 -0.04421 -0.01843 0.09749 1.17440 0.81414 0.76687 0.29727 0.81139 0.83773 0.91988 -0.09194 0.09340 -0.11559 1.17447 0.81443 0.79266 0.11572 0.84913 0.80502 0.84127 0.10969 0.11893 0.07643 1.17434 0.81423 0.74968 0.52588 0.88004 0.91573 0.83801 0.09019 0.22692 0.19869 1.17433 0.81413 0.74696 0.54618 0.90836 0.83229 0.88822 0.11532 0.24724 0.16636 1.17435 0.81410 0.75266 0.54935 0.92834 0.80226 0.89491 0.05259 0.19359 0.16208 1.17437 0.81427 0.75480 0.47724 0.92117 0.86507 0.84063 0.18527 0.02756 0.19287 1.17438 0.81412 0.75416 0.51120 0.92038 0.80622 0.88974 0.05448 0.16649 0.09625 1.17439 0.81407 0.75350 0.53389 0.90880 0.81104 0.89454 -0.02356 0.21385 0.11952 1.17447 0.81416 0.77368 0.45914 0.75353 0.95571 0.83102 0.07610 0.14806 0.18388 1.17448 0.81402 0.74812 0.64454 0.75165 0.86127 0.92535 -0.03511 0.18569 0.04868 0.49920 0.22250 0.51097 0.25005 0.49663 0.21283 0.49937 0.21090 0.51139 0.22760 0.51512 0.26440 0.50356 0.18249 0.51024 0.23497 0.51195 0.23514 0.51141 0.23548 0.51004 0.22879 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 27 28 Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.069534 -0.223183 -0.296579 -0.415824 -0.493035 -0.457586 0.352564 0.492460 0.302234 -0.413715 -0.439396 -0.324232 -0.253262 -0.187418 -0.200028 -0.169756 -0.118697 0.278307 0.238978 0.290549 0.289732 0.261006 0.220480 0.313942 0.254794 0.252916 0.253115 0.261170 0.00000 -1.87058450e+00 1.26316845e+00 1.42288553e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7546 3.2107 3.6166 6.7819 -109.5559 -101.8323 -102.3528 -1.3558 -1.1220 2.4615 -4.9756 2.7481 2.2275 -1.3558 -1.1220 2.4615 -375.4052 -4.3864 13.5714 -72.7412 21.4669 41.8483 -42.1572 -2.2175 9.0135 29.9924 -10990.1349 -410.7611 -615.1201 153.7746 165.8754 125.4608 -21.9439 308.8743 -1.3369 -1797.1845 -1765.5732 -148.3906 -19.9207 79.6858 66.4197 0 -1182.8755367 7.912E-9 6.994E-5 -3.699212,2.0431125,1.6560995,-1.0080048,-0.8341479,1.830056 C01 [X(C12H11Cl1N2O2)] -1.8705845 1.2631684 1.4228855 @ -0.000078540 0.000013806 0.000004970 0.000032196 -0.000046604 -0.000062170 -0.000044251 0.000130904 0.000180898 -0.000029234 -0.000009972 0.000087366 -0.000084267 0.000053948 0.000093931 -0.000021235 -0.000031837 -0.000028812 0.000042445 -0.000096869 0.000050789 0.000067656 -0.000033893 -0.000036601 0.000091563 -0.000218372 -0.000323008 -0.000003565 0.000051086 0.000008958 -0.000029016 0.000030621 0.000036329 -0.000043062 -0.000021134 -0.000029419 -0.000051887 -0.000013424 -0.000034794 -0.000071182 0.000015142 0.000002262 -0.000085633 0.000005433 -0.000008996 0.000056390 0.000070978 0.000024716 0.000285173 -0.000047254 0.000002253 -0.000015472 0.000045549 0.000018670 -0.000012862 -0.000007163 -0.000017028 0.000001116 0.000047233 0.000007371 0.000020491 0.000010198 -0.000021589 -0.000052058 0.000029409 -0.000011603 -0.000002670 0.000013390 0.000005355 0.000016933 0.000005724 0.000012334 -0.000038182 0.000037274 0.000009652 0.000018525 0.000011348 0.000008323 0.000015622 -0.000013165 -0.000000684 0.000015008 -0.000032354 0.000020526 239.59359999999987 AuxInfo=1/0/N:13,10,14,15,11,12,16,6,17,8,7,9,1,4,5,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s8;s8;s10;s11;s12;s2s13;s1s14s15;s6;s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000240059 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.59359999999987 0 1 AuxInfo=1/0/N:13,10,14,15,11,12,16,6,17,8,7,9,1,4,5,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s8;s8;s10;s11;s12;s2s13;s1s14s15;s6;s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22807.inp" -scrdir="/scratch/" chk=000240059-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 000240059 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000342 0.000074 0.094976 0.032541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.509755e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1145.8038056376 200 464 200 65 65 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 28 28 28 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 0 0 239.59359999999987 AuxInfo=1/0/N:13,10,14,15,11,12,16,6,17,8,7,9,1,4,5,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s8;s8;s10;s11;s12;s2s13;s1s14s15;s6;s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.469149 0.000000 7.016921 4.307497 0.000000 8.333629 3.080581 2.335303 0.000000 6.063520 4.860900 2.365785 2.342396 0.000000 9.539928 2.489991 2.834378 1.473444 3.723269 0.000000 10.592726 1.414556 4.073591 2.479577 4.694476 1.497938 0.000000 4.644877 6.081988 2.989665 3.712951 1.420416 5.012399 6.032141 0.000000 7.053103 3.937999 1.268160 1.396103 1.407055 2.493612 3.638628 2.537389 0.000000 11.880968 2.282508 5.404642 3.632925 5.890665 2.650198 1.387169 7.273322 4.914304 0.000000 4.108066 7.058046 4.391539 4.742915 2.427850 6.149941 7.051242 1.422354 3.775294 8.206313 0.000000 4.120180 6.630723 2.898182 4.433485 2.501952 5.491355 6.622149 1.421813 3.062243 7.944083 2.454886 0.000000 12.550589 2.285289 6.286370 4.612298 6.683074 3.772942 2.287300 8.023889 5.801529 1.449745 8.890156 8.711195 0.000000 2.797643 8.328003 5.388776 6.073518 3.732619 7.438348 8.380601 2.462776 4.990218 9.572197 1.409266 2.841976 10.236865 0.000000 2.801849 7.967354 4.255128 5.831368 3.774242 6.901087 8.021022 2.450622 4.469811 9.346952 2.819480 1.411202 10.080829 2.454040 0.000000 11.732616 1.406383 5.713064 4.324815 6.125974 3.669118 2.263745 7.364796 5.294133 2.273873 8.239528 7.983266 1.383584 9.523698 9.301741 0.000000 1.827407 8.711376 5.314164 6.511768 4.236320 7.742410 8.788095 2.817471 5.249963 10.064207 2.424951 2.438736 10.757647 1.407660 1.406941 9.984387 0.000000 9.291073 2.762042 2.312783 2.067900 3.879699 1.105753 2.166359 4.981773 2.495257 3.384822 6.261113 5.176518 4.349342 7.442631 6.553698 4.037680 7.548811 0.000000 10.078189 3.391440 3.433757 2.135532 4.321964 1.107379 2.119195 5.592314 3.144304 2.795695 6.704059 6.057970 4.150829 7.987026 7.450418 4.376267 8.292825 1.782990 0.000000 8.571657 3.321518 3.252020 1.020818 2.523722 2.147904 2.722381 3.940331 2.117204 3.622451 4.708175 4.917546 4.539546 6.102349 6.261778 4.363613 6.747275 2.981023 2.629881 0.000000 6.523546 4.884305 3.245488 2.459525 1.022065 3.930202 4.697459 2.071213 2.084604 5.751281 2.527916 3.377449 6.493323 3.934804 4.521790 6.015082 4.727568 4.337992 4.490537 2.206388 0.000000 12.394799 3.333496 5.894350 4.061719 6.364294 3.060518 2.208367 7.763953 5.392621 1.088619 8.679323 8.453279 2.274806 10.057853 9.862062 3.327763 10.571553 3.865557 2.791642 3.990384 6.193594 0.000000 4.963392 6.994655 4.911406 4.733270 2.643750 6.198566 6.961468 2.189881 4.049029 8.000026 1.097561 3.452492 8.642964 2.165751 3.917012 8.067291 3.416841 6.493085 6.727293 4.462759 2.293809 8.441105 0.000000 4.984275 6.193844 2.173595 4.151996 2.747557 4.967698 6.154413 2.175487 2.765161 7.502224 3.441169 1.091162 8.299592 3.933086 2.182434 7.582168 3.433486 4.474699 5.521557 4.832497 3.749552 8.011028 4.351759 0.000000 13.588849 3.335433 7.369429 5.641810 7.707893 4.802515 3.340396 9.058834 6.864839 2.276815 9.874656 9.782500 1.087996 11.230907 11.149250 2.208952 11.795918 5.395126 5.067700 5.489701 7.456742 2.755592 9.568231 9.385271 0.000000 2.929614 9.136601 6.426692 6.918251 4.605736 8.328507 9.205618 3.454973 5.933516 10.342697 2.178735 3.935496 10.967735 1.093529 3.444541 10.268433 2.178813 8.410436 8.864046 6.827420 4.624586 10.815128 2.496724 5.026612 11.925956 0.000000 2.930791 8.552657 4.689065 6.543552 4.669037 7.469711 8.624613 3.442230 5.151223 9.976181 3.913353 2.173541 10.713493 3.442603 1.093890 9.906050 2.174754 6.983854 7.999051 7.082795 5.496649 10.496081 5.010867 2.515644 11.794252 4.344671 0.000000 11.956628 2.116392 6.285937 5.095791 6.641198 4.574858 3.265265 7.779582 5.909899 3.352997 8.596744 8.365140 2.279666 9.819217 9.616158 1.086249 10.265333 4.817644 5.373622 5.133618 6.534969 4.390778 8.433273 7.995292 2.789035 10.533364 10.200388 0.000000 C12H11ClN2O2 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 0 0 239.59359999999987 AuxInfo=1/0/N:13,10,14,15,11,12,16,6,17,8,7,9,1,4,5,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s8;s8;s10;s11;s12;s2s13;s1s14s15;s6;s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7034187 0.1171346 0.1155913 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= 42005 LenC2= 6783 LenP2D= 22067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.58D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1182.57460611187 -1182.43221845138 0.142387660492 -1182.76124480775 -0.329026356367 -1182.77823734545 -0.016992537703 -1182.86538688858 -0.087149543137 -1182.87422429203 -0.008837403445 -1182.87544386402 -0.001219571987 -1182.87553521890 -0.000091354881 -1182.87555041870 -0.000015199799 -1182.87553679439 0.000013624302 -1182.87553659912 0.000000195277 -1182.87553698873 -0.000000389611 -1182.87553710052 -0.000000111796 -1182.87553712686 -0.000000026338 -1182.87553712818 -0.000000001320 -1182.87553712829 -0.000000000113 -1182.87553712831 -0.000000000011 -1182.87553713 17 1.178154173336e+03 -5.070565183280e+03 1.563731667178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083779. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 4.66D+02 1.23D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 1.18D+02 2.26D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 7.23D-01 1.60D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 9.85D-04 5.73D-03. 72 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 1.75D-07 3.51D-05. 11 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 1.88D-11 5.44D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 2.89D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 422 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.364 -4.238 122.962 -17.156 8.878 102.388 419.466 -11.983 249.389 -49.502 35.931 191.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1378.100S Fri Feb 2 07:43:00 2018 -100.69592 -18.83520 -18.73855 -14.04976 -14.03632 -10.03919 -9.96928 -9.96493 -9.96195 -9.96002 -9.95623 -9.92190 -9.92136 -9.91981 -9.91916 -9.91705 -9.90770 -9.17493 -7.00066 -6.98694 -6.98672 -1.02324 -0.96953 -0.87594 -0.85205 -0.80194 -0.75460 -0.74040 -0.71589 -0.69012 -0.67249 -0.63456 -0.58402 -0.56739 -0.55302 -0.54346 -0.52343 -0.50953 -0.49607 -0.47993 -0.44491 -0.42878 -0.41709 -0.41235 -0.40687 -0.39866 -0.38814 -0.38632 -0.38159 -0.37552 -0.36238 -0.35175 -0.34621 -0.33798 -0.32530 -0.32063 -0.30371 -0.26285 -0.25894 -0.25599 -0.23739 -0.23006 -0.22599 -0.21040 -0.19252 -0.04866 -0.04797 -0.04277 -0.00936 0.00660 0.01338 0.02444 0.06510 0.08038 0.08970 0.09730 0.09772 0.10931 0.11825 0.12474 0.12823 0.13913 0.14587 0.15111 0.15507 0.15885 0.16988 0.17725 0.19780 0.21699 0.21771 0.22457 0.25449 0.25982 0.26591 0.27078 0.27853 0.27982 0.29217 0.29815 0.30083 0.30345 0.31572 0.31650 0.32571 0.33672 0.34024 0.34528 0.35212 0.35357 0.36124 0.36479 0.36785 0.38057 0.38716 0.39798 0.39956 0.40552 0.41562 0.41963 0.42279 0.42857 0.43445 0.44702 0.45901 0.48348 0.48420 0.49834 0.51782 0.54304 0.56319 0.57243 0.59723 0.60524 0.61339 0.61880 0.62515 0.63188 0.64605 0.68420 0.69448 0.71723 0.73166 0.73402 0.75175 0.77976 0.78616 0.79637 0.80138 0.82740 0.84234 0.84916 0.87003 0.88920 0.90553 0.92911 0.94362 0.95941 0.96097 0.99705 1.01833 1.03118 1.06061 1.09227 1.10442 1.11740 1.12385 1.13429 1.18428 1.22061 1.24477 1.28582 1.34276 1.36000 1.40699 1.43353 1.47683 1.70003 1.70550 5.88172 5.91287 5.91654 8.81104 22.26153 22.35551 22.39039 22.42453 22.51913 22.56229 22.56435 22.61677 22.62600 22.68417 22.70428 22.76503 31.45845 31.50510 41.49018 41.54626 217.71244 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 27 28 Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.069540 -0.223168 -0.296631 -0.415855 -0.493076 -0.457531 0.352549 0.492378 0.302421 -0.413755 -0.439353 -0.324294 -0.253258 -0.187446 -0.200026 -0.169738 -0.118655 0.278282 0.238958 0.290547 0.289726 0.261027 0.220468 0.313976 0.254789 0.252932 0.253113 0.261158 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 O O N N C C C C C C C C C C C C -0.069540 -0.223168 -0.296631 -0.125308 -0.203350 0.059709 0.352549 0.492378 0.302421 -0.152727 -0.218885 -0.010318 0.001531 0.065486 0.053087 0.091420 -0.118655 0.00000 1.98542005e+00 -1.37857413e+00 -1.13015574e+00 2.70363736e+02 -4.23778078e+00 1.22961654e+02 -1.71558361e+01 8.87777027e+00 1.02387964e+02 -9.2893 -2.2292 -0.0007 0.0012 0.0018 0.3340 14.7886 29.9513 39.1095 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 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|A|A|A|A|A|A 14.6995 29.8726 39.0262 49.1405 70.4676 104.2653 131.9516 172.7011 216.0733 223.2994 279.5116 308.9419 311.4557 345.5378 373.4633 401.3892 411.1982 475.3833 506.5074 583.2677 594.1517 613.1124 623.6573 662.8286 689.4184 699.4454 706.3477 733.2521 762.1541 808.6990 821.4676 831.2346 844.5576 866.7886 875.7839 879.5399 931.4253 934.4779 979.1985 991.6143 997.3970 1022.7862 1047.9599 1072.8476 1092.9177 1115.0949 1133.8888 1183.2927 1185.2533 1207.0994 1222.7642 1255.5352 1268.6658 1294.1937 1340.3838 1363.8609 1368.4405 1401.1987 1466.8379 1473.4093 1484.2304 1489.1548 1508.0038 1589.1741 1594.2849 1608.8483 1642.6617 2988.1614 3050.0618 3116.5937 3164.9484 3172.7382 3194.9839 3217.8168 3233.4636 3268.9594 3527.3342 3552.5963 6.1609 4.8186 4.9442 7.3018 6.9431 6.0691 6.0783 3.2606 7.4352 7.2396 4.9858 3.0446 3.0957 4.3732 2.5825 3.1312 3.0159 4.6932 2.6311 1.2271 3.1786 5.3103 6.1332 5.4981 6.2250 3.9254 7.6516 1.2706 4.4390 1.4110 1.3802 4.4478 1.4041 4.7362 3.0688 1.6155 1.3556 2.7121 1.3120 4.3195 2.7440 1.6354 3.2336 2.7820 4.1835 1.3586 1.5543 1.1115 1.7397 1.8613 2.0213 1.4480 2.1354 1.3908 1.4804 3.8962 2.3027 4.5662 1.1103 1.8060 2.4812 4.1275 2.4479 6.7575 6.2920 6.0992 4.2716 1.0623 1.0987 1.0901 1.0910 1.0949 1.0953 1.0933 1.0978 1.1084 1.0762 1.0776 0.0008 0.0025 0.0044 0.0104 0.0203 0.0389 0.0624 0.0573 0.2045 0.2127 0.2295 0.1712 0.1769 0.3076 0.2122 0.2972 0.3005 0.6249 0.3977 0.2460 0.6611 1.1761 1.4055 1.4232 1.7432 1.1315 2.2493 0.4025 1.5192 0.5437 0.5488 1.8107 0.5901 2.0966 1.3868 0.7363 0.6929 1.3954 0.7412 2.5025 1.6083 1.0080 2.0923 1.8866 2.9442 0.9953 1.1774 0.9169 1.4400 1.5979 1.7806 1.3449 2.0250 1.3725 1.5671 4.2700 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