Gaussian 09 GINC-KIMIK2068 CBGUSER 000184440 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.32339999999988 0 1 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23SSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s1s4;s1s5;s6;s7;s2s6;s3s7;s2s10;s3s11;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31349.inp" -scrdir="/scratch/" chk=000184440.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 000184440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 13 14 15 8 9 12 14 13 15 5 6 8 7 9 10 12 11 13 16 17 14 18 15 19 20 21 22 23 1.7354 1.7354 1.7364 1.741 1.7364 1.741 1.4602 1.4637 1.3645 1.4637 1.3645 1.4536 1.3649 1.4536 1.3649 1.0769 1.0769 1.3589 1.0815 1.3589 1.0815 1.0757 1.0757 1.0759 1.0759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 8 12 13 5 5 6 4 4 7 4 4 10 5 5 11 1 1 4 1 1 5 6 6 14 7 7 15 2 2 6 3 3 7 2 2 10 3 3 11 1 2 3 4 4 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 13 13 13 14 14 14 15 15 15 9 14 15 6 8 8 7 9 9 10 12 12 11 13 13 4 16 16 5 17 17 14 18 18 15 19 19 6 20 20 7 21 21 10 22 22 11 23 23 93.3041 93.3165 93.3165 122.4105 112.9422 124.6468 122.4108 112.9422 124.6465 121.5507 125.1161 113.3331 121.5505 125.1165 113.3329 110.4057 121.7101 127.8841 110.4058 121.71 127.8842 113.1777 121.2504 125.5718 113.1776 121.2502 125.572 109.9878 121.7947 128.217 109.9879 121.7947 128.2169 110.1849 121.2365 128.5784 110.185 121.2368 128.5781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 14 14 12 12 15 15 13 13 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 6 6 18 18 7 7 19 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 9 9 12 12 14 14 13 13 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 4 16 5 17 6 20 10 22 7 21 11 23 7 9 7 9 10 12 10 12 1 16 1 16 11 13 11 13 1 17 1 17 14 18 14 18 2 20 2 20 15 19 15 19 3 21 3 21 2 22 2 22 3 23 3 23 -0.0058 -179.9734 -0.0166 -179.9746 0.0054 179.7859 -0.0375 -179.8987 0.0069 179.7862 -0.0389 -179.8977 0.4167 -179.8127 -179.8102 -0.0395 90.9256 -89.1847 -88.8205 91.0692 0.0257 179.9908 179.7929 -0.242 91.0661 -89.0446 -88.6772 91.2121 0.0338 179.9884 179.7984 -0.2469 179.8447 -0.2923 -0.0571 179.8059 -179.8709 0.3665 0.0267 -179.7359 179.8447 -0.2935 -0.0567 179.8051 -179.872 0.3668 0.0253 -179.7359 0.0587 179.9068 -179.7973 0.0509 0.0595 179.9051 -179.7952 0.0503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34266 LenC2= 6330 LenP2D= 20607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 8.41D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00599 0.01236 0.01469 0.01542 0.01574 0.01612 0.01704 0.01830 0.01896 0.02006 0.02043 0.02134 0.02136 0.02211 0.02233 0.02264 0.02286 0.02605 0.03585 0.04648 0.10745 0.14173 0.15961 0.15973 0.15992 0.15996 0.16000 0.16065 0.18477 0.22449 0.23132 0.23504 0.23665 0.24195 0.24847 0.24985 0.24991 0.27206 0.28331 0.30671 0.30806 0.31086 0.31113 0.31413 0.32785 0.35813 0.35902 0.36239 0.36369 0.36414 0.36495 0.36501 0.36517 0.36650 0.36965 0.37327 0.41819 0.43847 0.48315 0.48663 0.50410 0.51646 0.52147 RFO step: Lambda=-1.05141384D-06. 1 2 3 0.00144118 0.00000150 0.00000000 0.00000125 0.00000066 0.00000066 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.38253 3.38259 3.38506 3.39668 3.38516 3.39669 2.76981 2.80118 2.62590 2.80125 2.62592 2.74800 2.62963 2.74809 2.62958 2.05654 2.05653 2.60969 2.06369 2.60967 2.06367 2.05774 2.05774 2.05617 2.05618 1.56410 1.56913 1.56910 2.18937 1.96103 2.13224 2.18940 1.96102 2.13222 2.16883 2.15737 1.95615 2.16872 2.15749 1.95614 1.96932 2.08171 2.22997 1.96930 2.08174 2.22998 1.98684 2.14439 2.15189 1.98684 2.14433 2.15195 1.96301 2.08171 2.23804 1.96302 2.08164 2.23810 1.94964 2.07890 2.25463 1.94966 2.07884 2.25466 0.00141 3.07734 0.00066 3.07694 -0.00281 3.11011 0.00011 3.13511 -0.00278 3.11007 0.00016 3.13499 0.07327 -3.10323 -3.10315 0.00354 0.77045 -2.41850 -2.33310 0.76114 -0.00303 -3.07215 3.10505 0.03593 0.77081 -2.41827 -2.33264 0.76146 -0.00245 -3.07197 3.10555 0.03603 3.09432 -0.03547 -0.00471 -3.13450 -3.09466 0.07877 0.00470 -3.10505 3.09434 -0.03540 -0.00458 -3.13432 -3.09463 0.07889 0.00461 -3.10506 0.00252 -3.13164 3.13226 -0.00190 0.00241 -3.13156 3.13209 -0.00188 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00004 -0.00014 -0.00002 -0.00016 -0.00003 0.00004 0.00006 0.00002 0.00007 0.00003 0.00003 -0.00005 0.00000 -0.00004 0.00001 0.00004 0.00004 0.00001 0.00001 0.00009 0.00009 0.00009 0.00006 0.00003 -0.00009 0.00006 0.00004 -0.00010 0.00005 -0.00013 0.00008 0.00006 -0.00015 0.00008 -0.00008 0.00003 0.00004 -0.00008 0.00003 0.00004 -0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00007 -0.00012 0.00003 0.00009 -0.00012 0.00004 0.00009 -0.00004 0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00007 0.00005 -0.00011 -0.00004 0.00007 0.00005 -0.00011 -0.00004 0.00002 0.00003 0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00006 0.00001 -0.00007 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00006 0.00001 -0.00007 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00012 0.00004 0.00005 -0.00003 0.00012 0.00004 0.00006 -0.00003 0.00002 0.00004 -0.00007 0.00019 0.00000 0.00019 0.00032 -0.00016 -0.00001 -0.00015 -0.00004 0.00010 0.00013 0.00008 0.00010 0.00004 0.00004 -0.00008 0.00001 -0.00008 0.00002 0.00003 0.00003 0.00001 0.00001 0.00012 0.00013 0.00013 0.00014 -0.00003 -0.00015 0.00016 0.00004 -0.00023 -0.00007 -0.00005 0.00008 -0.00017 0.00000 0.00013 -0.00005 -0.00010 0.00008 -0.00008 -0.00005 0.00005 0.00003 0.00004 -0.00009 0.00002 0.00000 -0.00004 -0.00014 0.00004 0.00006 -0.00018 0.00009 0.00006 -0.00011 0.00002 0.00010 -0.00011 0.00001 0.00010 -0.00039 -0.00130 0.00020 -0.00093 0.00144 0.00005 -0.00180 -0.00081 0.00142 0.00017 -0.00179 -0.00077 0.00177 0.00076 0.00068 -0.00033 0.00004 -0.00108 0.00123 0.00011 0.00049 0.00149 -0.00056 0.00045 -0.00015 -0.00125 0.00095 -0.00015 0.00003 0.00129 -0.00093 0.00032 -0.00166 -0.00028 -0.00066 0.00072 0.00025 0.00179 -0.00075 0.00080 -0.00166 -0.00046 -0.00067 0.00054 0.00026 0.00165 -0.00073 0.00066 0.00175 0.00064 0.00036 -0.00075 0.00174 0.00059 0.00053 -0.00062 0.00014 0.00008 0.00021 0.00001 0.00008 0.00002 -0.00041 -0.00015 0.00001 -0.00020 0.00001 -0.00018 0.00002 -0.00020 0.00006 0.00002 0.00003 0.00003 0.00001 0.00004 0.00002 0.00006 0.00006 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00014 -0.00012 -0.00001 0.00011 -0.00005 0.00037 -0.00050 0.00019 0.00051 -0.00060 0.00015 -0.00016 0.00005 0.00015 -0.00012 -0.00003 0.00018 -0.00006 0.00043 -0.00038 -0.00004 0.00049 -0.00046 -0.00017 -0.00014 0.00037 -0.00013 -0.00016 0.00035 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00038 0.00093 0.00063 0.00097 -0.00020 0.00152 -0.00085 -0.00014 -0.00017 0.00146 -0.00096 -0.00014 -0.00147 0.00017 0.00010 0.00174 -0.00159 0.00017 -0.00331 -0.00155 -0.00125 -0.00185 0.00027 -0.00033 -0.00118 0.00067 -0.00298 -0.00112 -0.00144 -0.00180 0.00014 -0.00022 -0.00027 0.00063 -0.00184 -0.00093 -0.00044 -0.00233 0.00114 -0.00075 -0.00034 0.00079 -0.00199 -0.00086 -0.00046 -0.00227 0.00121 -0.00060 0.00167 0.00087 0.00077 -0.00004 0.00184 0.00091 0.00071 -0.00022 0.00016 0.00012 0.00014 0.00020 0.00008 0.00021 -0.00009 -0.00031 -0.00001 -0.00035 -0.00003 -0.00008 0.00014 -0.00012 0.00015 0.00006 0.00007 -0.00005 0.00003 -0.00005 0.00004 0.00009 0.00009 0.00003 0.00003 0.00014 0.00014 0.00015 0.00017 0.00011 -0.00026 0.00015 0.00015 -0.00028 0.00030 -0.00055 0.00027 0.00035 -0.00060 0.00028 -0.00020 -0.00005 0.00023 -0.00020 -0.00008 0.00023 -0.00002 0.00047 -0.00048 -0.00002 0.00049 -0.00050 -0.00031 -0.00010 0.00043 -0.00031 -0.00008 0.00040 -0.00009 -0.00001 0.00011 -0.00011 0.00002 0.00010 -0.00002 -0.00037 0.00083 0.00004 0.00124 0.00157 -0.00264 -0.00095 0.00126 0.00163 -0.00275 -0.00091 0.00030 0.00093 0.00077 0.00140 -0.00155 -0.00091 -0.00208 -0.00143 -0.00076 -0.00035 -0.00029 0.00011 -0.00133 -0.00057 -0.00203 -0.00127 -0.00141 -0.00052 -0.00080 0.00010 -0.00194 0.00035 -0.00250 -0.00021 -0.00019 -0.00054 0.00039 0.00004 -0.00200 0.00033 -0.00266 -0.00032 -0.00021 -0.00062 0.00047 0.00006 0.00341 0.00150 0.00113 -0.00078 0.00359 0.00151 0.00125 -0.00083 3.38269 3.38271 3.38520 3.39688 3.38524 3.39691 2.76972 2.80087 2.62589 2.80089 2.62589 2.74792 2.62977 2.74797 2.62973 2.05660 2.05659 2.60963 2.06372 2.60962 2.06371 2.05783 2.05783 2.05621 2.05621 1.56424 1.56927 1.56925 2.18954 1.96115 2.13198 2.18955 1.96117 2.13194 2.16913 2.15683 1.95642 2.16907 2.15689 1.95642 1.96911 2.08165 2.23020 1.96909 2.08166 2.23021 1.98682 2.14486 2.15141 1.98682 2.14482 2.15145 1.96270 2.08161 2.23847 1.96271 2.08156 2.23850 1.94955 2.07888 2.25474 1.94956 2.07886 2.25476 0.00139 3.07697 0.00149 3.07698 -0.00156 3.11168 -0.00254 3.13416 -0.00153 3.11170 -0.00259 3.13408 0.07356 -3.10230 -3.10237 0.00494 0.76890 -2.41941 -2.33518 0.75970 -0.00379 -3.07251 3.10476 0.03604 0.76948 -2.41885 -2.33467 0.76018 -0.00386 -3.07249 3.10475 0.03613 3.09239 -0.03512 -0.00721 -3.13471 -3.09485 0.07824 0.00509 -3.10501 3.09233 -0.03507 -0.00724 -3.13464 -3.09483 0.07827 0.00508 -3.10500 0.00594 -3.13013 3.13338 -0.00269 0.00600 -3.13005 3.13334 -0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000056 0.005309 0.001441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.951696e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 13 14 15 8 9 12 14 13 15 5 6 8 7 9 10 12 11 13 16 17 14 18 15 19 20 21 22 23 1.79 1.79 1.7913 1.7974 1.7913 1.7975 1.4657 1.4823 1.3896 1.4824 1.3896 1.4542 1.3915 1.4542 1.3915 1.0883 1.0883 1.381 1.0921 1.381 1.092 1.0889 1.0889 1.0881 1.0881 -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 = -0.0002|-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 = 0.0|-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 8 12 13 5 5 6 4 4 7 4 4 10 5 5 11 1 1 4 1 1 5 6 6 14 7 7 15 2 2 6 3 3 7 2 2 10 3 3 11 1 2 3 4 4 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 13 13 13 14 14 14 15 15 15 9 14 15 6 8 8 7 9 9 10 12 12 11 13 13 4 16 16 5 17 17 14 18 18 15 19 19 6 20 20 7 21 21 10 22 22 11 23 23 89.6163 89.9044 89.9031 125.4419 112.3588 122.1684 125.4434 112.3584 122.1672 124.2648 123.6084 112.0791 124.2584 123.6152 112.0784 112.8336 119.273 127.7678 112.8325 119.2748 127.7684 113.8378 122.8646 123.2939 113.8376 122.8611 123.2976 112.4721 119.2734 128.2303 112.473 119.2693 128.2335 111.7061 119.112 129.1806 111.7073 119.109 129.1823 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 9 9 8 8 14 14 12 12 15 15 13 13 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 6 6 18 18 7 7 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 8 8 9 9 12 12 14 14 13 13 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 4 16 5 17 6 20 10 22 7 21 11 23 7 9 7 9 10 12 10 12 1 16 1 16 11 13 11 13 1 17 1 17 14 18 14 18 2 20 2 20 15 19 15 19 3 21 3 21 2 22 2 22 3 23 3 0.0806 176.3184 0.0376 176.2959 -0.1608 178.1963 0.0062 179.6285 -0.1594 178.1939 0.009 179.6216 4.1979 -177.8022 -177.7972 0.2027 44.1434 -138.5699 -133.6767 43.6099 -0.1735 -176.0213 177.9064 2.0585 44.1642 -138.5569 -133.6506 43.6283 -0.1405 -176.011 177.9347 2.0641 177.2916 -2.0323 -0.2699 -179.5938 -177.311 4.5135 0.2693 -177.9063 177.2923 -2.0283 -0.2624 -179.583 -177.309 4.5198 0.2642 -177.907 0.1446 -179.4297 179.4652 -0.1091 0.1383 -179.425 179.4555 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.32339999999988 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23SSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s1s4;s1s5;s6;s7;s2s6;s3s7;s2s10;s3s11;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.456432 0.000000 6.456595 5.804611 0.000000 2.554371 3.980758 4.909577 0.000000 2.554370 4.909985 3.980759 1.460150 0.000000 3.982777 2.549177 4.859794 1.463737 2.562351 0.000000 3.982773 4.860658 2.549179 2.562354 1.463735 3.029242 0.000000 1.735393 4.880347 6.172029 1.364531 2.355268 2.505092 3.731098 0.000000 1.735390 6.172288 4.880731 2.355269 1.364532 3.731098 2.505087 2.523947 0.000000 4.887810 2.551507 5.019902 2.545975 3.484957 1.453571 3.726072 3.426041 4.639893 0.000000 4.887403 5.023863 2.551509 3.486034 2.545972 3.728157 1.453573 4.640538 3.425020 4.611333 0.000000 4.891352 1.736429 5.257728 2.510745 3.452057 1.364875 3.672519 3.420776 4.626219 2.355278 3.866462 0.000000 4.891714 5.256267 1.736427 3.451090 2.510749 3.670623 1.364878 4.625644 3.421690 3.861602 2.355280 4.436410 0.000000 6.151408 1.740957 5.511518 3.717418 4.646172 2.348264 4.652762 4.600261 5.881423 1.358903 5.267233 2.529010 4.706898 0.000000 6.151135 5.515071 1.740958 4.646854 3.717418 4.654168 2.348267 5.881853 4.599620 5.266231 1.358904 4.711259 2.529010 5.722430 0.000000 2.477091 4.925202 7.092661 2.196912 3.398580 2.879859 4.716252 1.076917 3.575250 3.636016 5.576064 3.639640 5.562153 4.666478 6.803229 0.000000 2.477088 7.093058 4.925920 3.398582 2.196915 4.716253 2.879854 3.575251 1.076918 5.575125 3.634201 5.562994 3.641260 6.802581 4.665287 4.604955 0.000000 4.773059 3.608385 5.129810 2.799215 3.570923 2.216668 3.892528 3.505789 4.559797 1.081507 5.023006 3.357406 3.796197 2.173970 5.650471 3.750857 5.438359 0.000000 4.772321 5.135722 3.608388 3.572777 2.799210 3.896058 2.216669 4.560954 3.504023 5.024790 1.081508 3.802826 3.357408 5.653457 2.173974 5.440058 3.747746 5.551923 0.000000 4.952355 2.478033 5.602974 2.893864 3.668098 2.199235 3.916399 3.653625 4.703952 3.397555 3.793824 1.075711 4.900511 3.579616 4.726020 3.890619 5.581788 4.352668 3.436072 0.000000 4.953044 5.599360 2.478031 3.666341 2.893869 3.912971 2.199236 4.702859 3.655273 3.786936 3.397557 4.898668 1.075711 4.719439 3.579616 5.580172 3.893540 3.427125 4.352669 5.513973 0.000000 7.069222 2.476112 6.035897 4.702902 5.580630 3.392749 5.501688 5.536039 6.800956 2.197171 6.143395 3.577372 5.347566 1.075891 6.449107 5.543324 7.693985 2.659230 6.611797 4.605880 5.230372 0.000000 7.068819 6.040743 2.476116 5.581588 4.702899 5.503700 3.392750 6.801582 5.535136 6.143123 2.197169 5.352850 3.577373 6.450055 1.075892 7.694953 5.541625 6.609416 2.659230 5.238034 4.605881 7.144874 0.000000 0.4378931 0.4340039 0.2490505 -9.92365 -9.92364 -9.92213 -9.92212 -9.91820 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74102 1.22740 0.97683 1.00848 1.09201 0.80736 1.79120 1.80087 1.80578 0.21118 0.20944 0.20951 0.61728 0.74503 0.79678 0.27160 0.51007 0.82990 0.74102 1.22740 0.97691 1.00834 1.09229 0.81280 1.80336 1.80051 1.79385 0.20967 0.20981 0.21067 0.76855 0.73597 0.65285 0.71346 0.56360 0.35531 0.74102 1.22739 0.97691 1.00834 1.09229 0.81284 1.80340 1.80046 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0.87428 0.92193 0.85413 0.26204 0.18702 0.09104 0.51089 0.18806 0.51089 0.18807 0.51626 0.22406 0.51626 0.22402 0.51163 0.19948 0.51163 0.19952 0.51190 0.21140 0.51190 0.21141 0.0009 0.0415 -0.0002 0.0415 -107.2490 -110.1589 -100.5719 -0.0128 -4.4737 0.0086 -1.2557 -4.1656 5.4214 -0.0128 -4.4737 0.0086 0.2918 9.6582 0.0192 -0.0043 11.0467 0.0674 -0.0034 -7.1286 -0.1070 17.5016 -2810.4058 -2758.6698 -473.4564 1.1530 -129.9615 -1.2037 1.1749 -71.1368 0.6176 -812.0167 -518.0674 -546.4734 0.0841 -73.8437 -0.0847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.32339999999988 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23SSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s1s4;s1s5;s6;s7;s2s6;s3s7;s2s10;s3s11;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.542781 0.000000 6.542924 7.231649 0.000000 2.658053 4.091146 5.223106 0.000000 2.658070 5.223042 4.091255 1.465720 0.000000 4.085262 2.655312 5.467404 1.482320 2.620184 0.000000 4.085319 5.467452 2.655349 2.620233 1.482355 3.186126 0.000000 1.789960 4.804913 6.421746 1.389566 2.372506 2.514251 3.788994 0.000000 1.789988 6.421650 4.805099 2.372508 1.389576 3.788957 2.514276 2.522916 0.000000 5.167209 2.640840 5.022034 2.595989 3.277093 1.454181 3.312137 3.745294 4.572125 0.000000 5.167276 5.022321 2.640857 3.277174 2.595985 3.312305 1.454228 4.572116 3.745177 3.295691 0.000000 4.834967 1.791296 6.618194 2.533205 3.803911 1.391540 4.394008 3.115596 4.855338 2.360567 4.232836 0.000000 4.835049 6.618106 1.791348 3.803937 2.533294 4.393897 1.391512 4.855424 3.115818 4.232539 2.360574 5.678274 0.000000 6.378688 1.797446 5.960005 3.780552 4.596278 2.375920 4.543100 4.804395 5.902256 1.380988 4.206468 2.535509 5.446228 0.000000 6.378775 5.960196 1.797453 4.596320 3.780569 4.543156 2.375949 5.902247 4.804360 4.206307 1.380977 5.446441 2.535522 4.948035 0.000000 2.508642 4.674571 7.414838 2.228810 3.425695 2.872752 4.792585 1.088272 3.582326 4.121950 5.459165 3.065634 5.882463 4.960056 6.805671 0.000000 2.508686 7.414741 4.674830 3.425691 2.228820 4.792541 2.872768 3.582312 1.088267 5.459175 4.121749 5.882369 3.065978 6.805689 4.959979 4.618768 0.000000 5.236749 3.697029 4.316790 2.898002 3.146416 2.242936 2.928697 4.092517 4.395308 1.092058 3.148542 3.387319 3.535342 2.180695 3.853294 4.631673 5.152487 0.000000 5.236698 4.317403 3.697047 3.146477 2.897878 2.929071 2.242933 4.395189 4.092179 3.148836 1.092047 3.535865 3.387292 3.853811 2.180714 5.152378 4.631194 3.367052 0.000000 4.753588 2.510384 7.333162 2.911795 4.207335 2.235502 4.977699 3.101415 5.050523 3.416690 4.836615 1.088910 6.324206 3.596084 6.113312 2.859087 6.073944 4.401244 4.043137 0.000000 4.753756 7.332992 2.510381 4.207409 2.911978 4.977564 2.235504 5.050729 3.101881 4.836292 3.416712 6.324161 1.088908 6.113024 3.596078 6.074162 2.859820 4.042652 4.401236 6.951287 0.000000 7.361940 2.513516 6.241066 4.783491 5.472680 3.432079 5.232680 5.831415 6.794101 2.233755 4.818440 3.594190 5.956217 1.088079 5.311498 5.986528 7.643192 2.668771 4.567310 4.630454 6.609522 0.000000 7.362029 6.241434 2.513487 5.472754 4.783507 5.232833 3.432119 6.794095 5.831331 4.818404 2.233763 5.956547 3.594199 5.311659 1.088082 7.643178 5.986364 4.566901 2.668839 6.609931 4.630436 5.547598 0.000000 0.4748276 0.3584625 0.2163705 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= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 34266 LenC2= 6272 LenP2D= 20333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.03D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 181 182 182 182 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1654.84060861171 -1654.76201764705 0.078590964657 -1655.20300630691 -0.440988659865 -1655.21018895613 -0.007182649218 -1655.31698731162 -0.106798355488 -1655.31776577651 -0.000778464895 -1655.31807466504 -0.000308888530 -1655.31810311127 -0.000028446221 -1655.31810413860 -0.000001027339 -1655.31794935749 0.000154781111 -1655.31794977877 -0.000000421278 -1655.31794973817 0.000000040607 -1655.31794980117 -0.000000063003 -1655.31794980515 -0.000000003983 -1655.31794980562 -0.000000000466 -1655.31794980563 -0.000000000011 -1655.31794980566 -0.000000000034 -1655.31794981 17 1.651029863137e+03 -6.334916596831e+03 1.815736313005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 402653184 MDV= 237894424 LenX= 237894424 LenY= 237857883 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.69907445e-04 1.63220475e-02 -7.01669681e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000198742 0.054140016 -0.000021663 -0.022400885 -0.037697454 -0.026270844 0.022065507 -0.037884228 0.026283251 0.013736960 -0.014592726 -0.002633552 -0.013839990 -0.014488534 0.002653116 0.001278651 0.009135731 0.022674983 -0.001159830 0.009156288 -0.022680792 -0.007748354 -0.001131903 -0.000274509 0.007733687 -0.001186580 0.000273982 0.013918067 0.020263680 -0.002799367 -0.013767176 0.020374401 0.002790039 0.002537132 0.003531897 -0.003332841 -0.002530309 0.003547425 0.003328639 -0.004687178 -0.006128345 0.009100272 0.004662247 -0.006160195 -0.009096429 -0.006327957 0.003743394 -0.000351000 0.006353441 0.003693356 0.000351662 0.000254779 0.001609134 0.007501714 -0.000232021 0.001615518 -0.007499497 0.000518904 0.000464937 -0.008221670 -0.000527479 0.000461157 0.008220710 -0.004295789 -0.006219055 0.003549478 0.004258854 -0.006247914 -0.003545681 0.054140016 0.013387755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1655.34233592875 -1655.34238260405 -0.000046675304 -1655.34238230813 0.000000295929 -1655.34238280436 -0.000000496230 -1655.34238289474 -0.000000090383 -1655.34238290932 -0.000000014580 -1655.34238290937 -0.000000000052 -1655.34238290951 -0.000000000143 -1655.34238290951 0.000000000006 -1655.34238291 9 1.649885964158e+03 -6.271914231639e+03 1.784784436867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 402653184 MDV= 237894424 LenX= 237894424 LenY= 237857883 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.124300 -88.121868 -88.121866 -9.932807 -9.932797 -9.932476 -9.932468 -9.931662 -9.931649 -9.930983 -9.930802 -9.929008 -9.928996 -9.914143 -9.914137 -7.725910 -7.723424 -7.723418 -5.747611 -5.745201 -5.745200 -5.742927 -5.740411 -5.740410 -5.737787 -5.735294 -5.735293 -0.824053 -0.809946 -0.803406 -0.715463 -0.703306 -0.668125 -0.667445 -0.643388 -0.641419 -0.541022 -0.532969 -0.517891 -0.510501 -0.505468 -0.483127 -0.479210 -0.432734 -0.404034 -0.380333 -0.376693 -0.368950 -0.367065 -0.365905 -0.355687 -0.353306 -0.338904 -0.332012 -0.326744 -0.318868 -0.311537 -0.307600 -0.252037 -0.245351 -0.224955 -0.218014 -0.202780 -0.202279 -0.064466 -0.062863 -0.039965 -0.016754 -0.005125 0.002739 0.004395 0.031716 0.045476 0.049762 0.052254 0.062847 0.104043 0.107940 0.124460 0.127166 0.138957 0.142907 0.148113 0.157440 0.182337 0.206499 0.207711 0.225909 0.234007 0.245447 0.245820 0.260870 0.265899 0.273708 0.287002 0.291825 0.304204 0.305579 0.311919 0.323827 0.325332 0.337322 0.338562 0.345964 0.349947 0.351996 0.366657 0.373875 0.390868 0.396199 0.410391 0.426013 0.433529 0.438286 0.448840 0.458033 0.460157 0.473870 0.480083 0.506372 0.508889 0.527665 0.528156 0.543696 0.559969 0.565105 0.569509 0.589877 0.590450 0.611728 0.631408 0.632627 0.643284 0.662411 0.674259 0.686413 0.690658 0.694508 0.718877 0.767170 0.772004 0.814095 0.827482 0.830161 0.863823 0.895057 0.937995 0.960713 0.985111 0.987469 1.007427 1.009496 1.100350 1.129971 1.156197 1.161613 1.174163 1.210037 1.212314 1.280781 1.281024 1.362687 1.369538 5.083195 5.083315 5.085236 5.108600 5.108977 5.110724 5.207208 5.209212 5.211182 7.323811 7.372132 7.396214 22.282285 22.461637 22.481324 22.537216 22.570074 22.592624 22.639044 22.639483 22.680771 22.709399 22.720890 22.740448 191.563583 191.620437 191.650041 121.096046 121.096082 121.096089 15.952951 15.954050 15.955211 15.955632 15.953580 15.954258 15.955004 15.953995 15.954387 15.955133 15.954512 15.954879 18.391873 18.391939 18.391938 17.454257 17.454268 17.454269 17.460099 17.460239 17.460239 17.469834 17.469897 17.469899 1.630726 1.702666 1.752027 1.982539 1.799455 1.828641 1.835861 1.975843 1.760243 1.686101 1.661223 1.544317 1.534410 1.475325 1.319178 1.158713 1.427832 1.402579 1.459492 1.347783 1.303783 1.396622 1.467443 1.283127 1.583845 1.451633 1.404216 1.281651 1.933206 1.936114 1.953589 1.610522 1.496236 1.245244 1.412588 1.530565 1.297082 1.660123 1.605830 1.633132 1.572936 1.932562 2.018636 1.881225 1.558172 2.070091 2.173060 2.277339 1.619359 1.149646 1.228493 1.321294 1.163559 1.270223 1.353869 1.301323 1.322954 1.143447 1.206711 1.321642 1.282027 1.071861 1.293881 1.537800 1.588113 1.291559 1.556838 1.497445 1.344240 1.762511 1.411615 1.339825 1.573009 1.198770 1.511427 1.768614 1.543139 2.265921 1.975854 1.507755 2.028936 1.979083 1.964570 2.113075 1.716949 1.954985 2.400190 1.898054 2.604310 2.336017 1.858806 2.486228 2.354600 2.568897 2.045500 3.039591 2.289920 2.714365 2.512948 2.575367 2.417907 2.444376 2.301773 2.120197 2.445069 2.435939 3.021069 2.610636 2.592680 2.309968 2.391715 1.871303 2.167886 2.729346 2.702497 2.871727 2.381884 2.642144 2.935333 3.027699 3.038443 3.059404 3.073831 3.096282 3.077462 2.898454 2.852296 2.977262 2.964970 2.620036 2.628699 2.843122 2.755906 2.746586 2.851235 2.782931 13.840844 13.840048 13.839666 13.896513 13.896010 13.896267 13.877810 13.876731 13.875980 29.721560 29.751468 29.770637 57.408480 57.396180 57.400668 57.409843 57.398353 57.402238 57.406956 57.412376 57.405313 57.391055 57.385013 57.381685 495.137302 495.199223 495.233745 1.649885964158D+03 PT4131.300S 2017-10-14T00:09:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S S C C C C C C C C C C C C H H H H H H H H 0.348250 0.323607 0.323583 0.342205 0.342224 0.429186 0.429336 -0.778502 -0.778503 -0.254965 -0.255204 -0.790047 -0.790096 -0.571918 -0.571779 0.301047 0.301044 0.259679 0.259722 0.288898 0.288843 0.276696 0.276695 0.00000 -9.93248 -9.93247 -9.93166 -9.93165 -9.93098 -9.93080 -9.92901 -9.92900 -9.91414 -9.91414 -7.72591 -7.72342 -7.72342 -5.74761 -5.74520 -5.74520 -5.74293 -5.74041 -5.74041 -5.73779 -5.73529 -5.73529 -0.82405 -0.80995 -0.80341 -0.71546 -0.70331 -0.66813 -0.66745 -0.64339 -0.64142 -0.54102 -0.53297 -0.51789 -0.51050 -0.50547 -0.48313 -0.47921 -0.43273 -0.40403 -0.38033 -0.37669 -0.36895 -0.36707 -0.36591 -0.35569 -0.35331 -0.33890 -0.33201 -0.32674 -0.31887 -0.31154 -0.30760 -0.25204 -0.24535 -0.22495 -0.21801 -0.20278 -0.20228 -0.06447 -0.06286 -0.03997 -0.01675 -0.00512 0.00274 0.00439 0.03172 0.04548 0.04976 0.05225 0.06285 0.10404 0.10794 0.12446 0.12717 0.13896 0.14291 0.14811 0.15744 0.18234 0.20650 0.20771 0.22591 0.23401 0.24545 0.24582 0.26087 0.26590 0.27371 0.28700 0.29183 0.30420 0.30558 0.31192 0.32383 0.32533 0.33732 0.33856 0.34596 0.34995 0.35200 0.36666 0.37388 0.39087 0.39620 0.41039 0.42601 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0.84031 0.93626 0.82017 0.16201 0.22470 0.16556 1.17443 0.81417 0.75223 0.66503 0.83962 0.93693 0.82019 0.16277 0.22399 0.16551 0.50766 0.20999 0.50766 0.20998 0.51016 0.21873 0.51016 0.21872 0.50748 0.21303 0.50748 0.21303 0.50764 0.22555 0.50764 0.22555 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S S C C C C C C C C C C C C H H H H H H H H 0.304853 0.279770 0.279744 0.375901 0.375942 0.420380 0.420327 -0.766898 -0.766891 -0.230412 -0.230396 -0.776074 -0.776050 -0.554877 -0.554863 0.282352 0.282362 0.271109 0.271114 0.279488 0.279493 0.266813 0.266813 0.00000 -2.76101664e-04 -1.27593846e-01 -3.98728071e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0007 -0.3243 -0.0001 0.3243 -108.5457 -103.6761 -107.6793 0.0143 2.9579 -0.0086 -1.9120 2.9576 -1.0456 0.0143 2.9579 -0.0086 0.1550 -43.9765 -0.0078 -0.1951 9.9650 0.1334 0.0032 -7.8074 -0.1447 21.6139 -3500.0398 -2614.3012 -487.2526 2.5838 -330.5389 0.4520 1.3669 -336.2657 0.9579 -907.0334 -626.1658 -545.7306 0.0510 -150.9039 0.2716 0 -1655.3423829 4.346E-9 8.435E-5 -1.4215368,2.1989199,-0.777383,0.0106483,2.1991364,-0.006416 C01 [X(C12H8S3)] -0.0002761 -0.1275938 -0.0000399 @ 0.000017278 -0.000100367 -0.000029808 0.000156938 -0.000036765 -0.000059256 -0.000170410 -0.000016378 0.000065233 -0.000036907 -0.000071406 0.000000217 0.000054356 -0.000063249 -0.000005797 -0.000021064 0.000033125 0.000183606 0.000008543 0.000035796 -0.000225273 -0.000083161 -0.000015859 -0.000043950 0.000061232 -0.000023243 0.000088683 0.000160557 -0.000070013 -0.000143414 -0.000160263 -0.000052463 0.000162670 -0.000044181 0.000158867 -0.000096618 0.000058526 0.000141342 0.000107783 -0.000108380 0.000065252 0.000172195 0.000118573 0.000059305 -0.000181723 -0.000024377 0.000011247 -0.000003577 0.000025313 0.000013781 0.000013932 -0.000017892 -0.000061504 0.000013891 0.000011851 -0.000066074 -0.000016307 -0.000051442 0.000017746 -0.000019216 0.000048468 0.000022310 0.000017981 -0.000013810 0.000008606 0.000036928 0.000010255 0.000009944 -0.000038180 240.32339999999988 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23SSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s1s4;s1s5;s6;s7;s2s6;s3s7;s2s10;s3s11;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000184440 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H8S3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.32339999999988 0 1 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23SSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s1s4;s1s5;s6;s7;s2s6;s3s7;s2s10;s3s11;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-725.inp" -scrdir="/scratch/" chk=000184440-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 000184440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000290 0.000107 0.009142 0.003625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.933766e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.9014332609 190 428 190 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.32339999999988 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23SSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s1s4;s1s5;s6;s7;s2s6;s3s7;s2s10;s3s11;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.542780 0.000000 6.542925 7.231650 0.000000 2.658053 4.091146 5.223106 0.000000 2.658070 5.223042 4.091255 1.465719 0.000000 4.085262 2.655311 5.467405 1.482321 2.620185 0.000000 4.085319 5.467452 2.655350 2.620232 1.482356 3.186127 0.000000 1.789960 4.804912 6.421746 1.389566 2.372506 2.514251 3.788994 0.000000 1.789989 6.421650 4.805099 2.372508 1.389575 3.788957 2.514276 2.522916 0.000000 5.167209 2.640840 5.022034 2.595989 3.277093 1.454181 3.312137 3.745293 4.572125 0.000000 5.167276 5.022321 2.640858 3.277173 2.595985 3.312305 1.454228 4.572116 3.745177 3.295692 0.000000 4.834966 1.791296 6.618194 2.533205 3.803911 1.391539 4.394007 3.115596 4.855337 2.360567 4.232836 0.000000 4.835049 6.618107 1.791349 3.803936 2.533294 4.393898 1.391513 4.855424 3.115817 4.232539 2.360574 5.678274 0.000000 6.378688 1.797446 5.960006 3.780552 4.596278 2.375920 4.543100 4.804395 5.902255 1.380988 4.206468 2.535509 5.446229 0.000000 6.378775 5.960197 1.797452 4.596320 3.780570 4.543156 2.375949 5.902247 4.804360 4.206308 1.380978 5.446441 2.535522 4.948035 0.000000 2.508641 4.674572 7.414838 2.228810 3.425695 2.872752 4.792584 1.088271 3.582325 4.121950 5.459165 3.065635 5.882463 4.960056 6.805671 0.000000 2.508686 7.414741 4.674831 3.425691 2.228820 4.792542 2.872769 3.582312 1.088267 5.459175 4.121750 5.882369 3.065978 6.805689 4.959980 4.618768 0.000000 5.236748 3.697029 4.316790 2.898002 3.146416 2.242937 2.928697 4.092517 4.395308 1.092058 3.148543 3.387319 3.535342 2.180696 3.853295 4.631673 5.152487 0.000000 5.236697 4.317404 3.697048 3.146476 2.897878 2.929071 2.242932 4.395189 4.092178 3.148836 1.092046 3.535865 3.387292 3.853811 2.180714 5.152378 4.631193 3.367052 0.000000 4.753588 2.510384 7.333163 2.911795 4.207335 2.235502 4.977699 3.101415 5.050523 3.416691 4.836615 1.088911 6.324206 3.596084 6.113313 2.859088 6.073945 4.401245 4.043137 0.000000 4.753756 7.332992 2.510381 4.207409 2.911978 4.977565 2.235504 5.050728 3.101880 4.836292 3.416712 6.324161 1.088907 6.113024 3.596077 6.074162 2.859821 4.042652 4.401235 6.951288 0.000000 7.361940 2.513516 6.241066 4.783491 5.472680 3.432079 5.232680 5.831415 6.794101 2.233755 4.818440 3.594191 5.956216 1.088080 5.311498 5.986529 7.643193 2.668771 4.567310 4.630455 6.609522 0.000000 7.362029 6.241434 2.513488 5.472754 4.783508 5.232833 3.432119 6.794095 5.831332 4.818404 2.233763 5.956546 3.594199 5.311659 1.088082 7.643178 5.986365 4.566901 2.668839 6.609931 4.630436 5.547597 0.000000 C12H8S3 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 0 240.32339999999988 AuxInfo=1/0/N:10,11,14,15,12,13,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23SSSC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s1s4;s1s5;s6;s7;s2s6;s3s7;s2s10;s3s11;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4748277 0.3584625 0.2163705 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= 7021 NPrTT= 34266 LenC2= 6272 LenP2D= 20333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.03D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -1654.88446770876 -1654.75619450139 0.128273207370 -1655.21900742230 -0.462812920910 -1655.19583183092 0.023175591380 -1655.33204512877 -0.136213297843 -1655.34127190832 -0.009226779554 -1655.34213750559 -0.000865597272 -1655.34223012978 -0.000092624183 -1655.34224145983 -0.000011330050 -1655.34239560396 -0.000154144131 -1655.34239529207 0.000000311883 -1655.34239577517 -0.000000483093 -1655.34239597242 -0.000000197252 -1655.34239604519 -0.000000072777 -1655.34239604571 -0.000000000512 -1655.34239604575 -0.000000000043 -1655.34239604577 -0.000000000019 -1655.34239605 17 1.649885976559e+03 -6.271914141243e+03 1.784784335378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242909. IVT= 129484 IEndB= 129484 NGot= 402653184 MDV= 237894116 LenX= 237894116 LenY= 237857575 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120507. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.12D-14 1.39D-09 XBig12= 4.87D+02 1.01D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.12D-14 1.39D-09 XBig12= 9.86D+01 1.94D+00. 69 vectors produced by pass 2 Test12= 1.12D-14 1.39D-09 XBig12= 9.83D-01 1.02D-01. 69 vectors produced by pass 3 Test12= 1.12D-14 1.39D-09 XBig12= 1.98D-03 9.16D-03. 65 vectors produced by pass 4 Test12= 1.12D-14 1.39D-09 XBig12= 9.07D-07 8.44D-05. 16 vectors produced by pass 5 Test12= 1.12D-14 1.39D-09 XBig12= 1.43D-10 1.40D-06. 3 vectors produced by pass 6 Test12= 1.12D-14 1.39D-09 XBig12= 1.28D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 360 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.027 0.004 211.353 21.401 -0.001 97.433 399.280 0.015 436.832 78.762 -0.004 190.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1228.700S 2017-10-14T00:15:11.000+02:00 -88.12431 -88.12187 -88.12186 -9.93281 -9.93280 -9.93247 -9.93246 -9.93166 -9.93165 -9.93098 -9.93080 -9.92901 -9.92900 -9.91414 -9.91414 -7.72592 -7.72342 -7.72342 -5.74762 -5.74520 -5.74520 -5.74294 -5.74041 -5.74041 -5.73780 -5.73529 -5.73529 -0.82405 -0.80994 -0.80341 -0.71546 -0.70331 -0.66812 -0.66744 -0.64339 -0.64142 -0.54102 -0.53297 -0.51789 -0.51050 -0.50547 -0.48313 -0.47921 -0.43274 -0.40404 -0.38033 -0.37669 -0.36895 -0.36707 -0.36591 -0.35569 -0.35331 -0.33890 -0.33201 -0.32674 -0.31887 -0.31154 -0.30760 -0.25204 -0.24535 -0.22496 -0.21801 -0.20278 -0.20228 -0.06447 -0.06286 -0.03996 -0.01676 -0.00513 0.00274 0.00439 0.03171 0.04547 0.04976 0.05226 0.06284 0.10405 0.10794 0.12446 0.12715 0.13896 0.14290 0.14810 0.15744 0.18233 0.20648 0.20772 0.22586 0.23402 0.24545 0.24583 0.26084 0.26586 0.27375 0.28698 0.29185 0.30420 0.30556 0.31192 0.32388 0.32534 0.33731 0.33858 0.34595 0.34995 0.35198 0.36662 0.37388 0.39087 0.39622 0.41039 0.42606 0.43350 0.43829 0.44882 0.45804 0.46019 0.47386 0.48011 0.50637 0.50888 0.52764 0.52816 0.54368 0.55997 0.56509 0.56950 0.58987 0.59047 0.61175 0.63142 0.63263 0.64331 0.66240 0.67425 0.68642 0.69067 0.69451 0.71890 0.76720 0.77200 0.81410 0.82749 0.83014 0.86381 0.89505 0.93800 0.96071 0.98510 0.98747 1.00744 1.00951 1.10030 1.12997 1.15617 1.16166 1.17415 1.21001 1.21230 1.28079 1.28102 1.36269 1.36955 5.08320 5.08333 5.08524 5.10858 5.10897 5.11070 5.20719 5.20919 5.21120 7.32382 7.37214 7.39623 22.28228 22.46164 22.48133 22.53721 22.57007 22.59262 22.63904 22.63948 22.68077 22.70940 22.72089 22.74045 191.56358 191.62044 191.65004 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S S C C C C C C C C C C C C H H H H H H H H 0.304841 0.279725 0.279701 0.375762 0.375790 0.420554 0.420518 -0.766880 -0.766864 -0.230512 -0.230497 -0.776067 -0.776049 -0.554841 -0.554823 0.282346 0.282356 0.271139 0.271142 0.279515 0.279521 0.266812 0.266810 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 S S S C C C C C C C C C C C C 0.304841 0.279725 0.279701 0.375762 0.375790 0.420554 0.420518 -0.484535 -0.484508 0.040628 0.040646 -0.496552 -0.496528 -0.288029 -0.288013 0.00000 -1.38163665e-04 -1.27737362e-01 5.87391454e-05 2.01026935e+02 4.06542842e-03 2.11352905e+02 2.14010495e+01 -1.33021916e-03 9.74329582e+01 -5.1015 -0.0011 0.0026 0.0029 4.6265 6.9281 42.2920 44.8053 74.0749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.2796 44.8039 74.0704 101.3561 107.3272 126.4434 252.0775 259.5208 280.7981 343.3477 360.5417 419.5455 443.8132 461.7866 502.9619 586.8956 602.4954 615.2032 646.0131 647.7861 684.5221 685.4369 689.3980 722.6278 729.2016 741.7672 763.3618 781.9554 784.8418 799.2415 808.8391 817.8167 827.7252 850.6392 887.0827 890.3025 891.9127 985.0900 1051.6150 1095.8287 1097.5586 1159.0551 1180.7273 1184.6392 1224.4079 1227.4082 1336.6191 1347.0302 1359.3149 1435.5498 1447.8519 1483.2832 1533.6753 1562.9340 1563.4889 3184.7175 3185.1439 3228.2682 3228.3039 3232.4702 3235.5140 3241.7338 3241.7511 9.3561 4.8007 4.3283 8.6178 4.9307 7.2787 8.2442 9.0519 6.0820 7.9610 8.3156 5.1601 4.2649 4.5325 4.9242 9.7882 8.5607 4.7122 4.4366 2.9169 1.5525 1.2282 1.2655 5.4021 2.7777 3.3785 2.4849 1.5322 1.8938 2.9764 5.6463 2.4937 4.4001 4.8468 2.7132 1.5680 1.3224 2.7145 1.6904 1.0926 1.0956 1.1897 1.2444 1.5355 1.4260 1.8168 2.3973 3.3203 7.9924 8.8425 7.9167 6.7086 6.9606 8.1683 7.2253 1.0924 1.0921 1.0953 1.0952 1.0938 1.0974 1.1007 1.1008 0.0099 0.0057 0.0140 0.0522 0.0335 0.0686 0.3087 0.3592 0.2825 0.5530 0.6369 0.5351 0.4949 0.5695 0.7339 1.9864 1.8309 1.0508 1.0909 0.7212 0.4286 0.3400 0.3544 1.6620 0.8702 1.0952 0.8532 0.5520 0.6873 1.1202 2.1764 0.9827 1.7762 2.0663 1.2579 0.7323 0.6198 1.5520 1.1014 0.7731 0.7776 0.9417 1.0222 1.2696 1.2596 1.6126 2.5235 3.5497 8.7010 10.7364 9.7779 8.6962 9.6464 11.7561 10.4063 6.5281 6.5280 6.7252 6.7253 6.7340 6.7684 6.8152 6.8156 0.0135 0.3229 0.1583 1.0886 0.1413 0.1778 0.0236 0.4580 0.5049 0.9587 0.0001 0.1608 0.7421 0.2293 4.5277 3.8315 10.7520 1.0425 9.3946 39.7853 0.8392 9.2821 2.1366 8.9073 2.9670 5.5426 51.6477 158.5759 30.4646 82.5065 49.7600 6.3566 2.6211 1.4367 0.4885 0.5193 4.1788 2.3619 3.1452 7.2915 3.9330 6.1927 7.7337 6.3364 2.7301 4.8231 7.5388 2.9785 0.0351 16.6678 22.4395 0.1124 1.2009 2.8516 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