Gaussian 09 GINC-KIMIK2072 CBGUSER 000174417 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.15149999999994 0 1 AuxInfo=1/0/N:13,12,10,8,11,9,7,6,5,2,3,4,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SOO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s7;s6s10;s9s11;s8;s10;s12;s13;s13;s13;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22745.inp" -scrdir="/scratch/" chk=000174417.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000174417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 13 13 13 2 3 4 7 23 9 19 20 11 21 22 8 10 9 13 12 11 14 12 15 16 17 18 1.6337 1.4542 1.4532 1.7509 0.9861 1.4125 1.0123 1.0093 1.4105 1.0112 1.0113 1.3949 1.3948 1.3948 1.497 1.395 1.3948 1.0867 1.395 1.0881 1.0919 1.0945 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 9 9 19 11 11 21 1 1 8 7 7 9 5 5 8 7 7 11 6 6 10 9 9 11 8 8 8 16 16 17 1 1 1 1 1 1 2 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 13 13 13 3 4 7 4 7 7 23 19 20 20 21 22 22 8 10 10 9 13 13 8 12 12 11 14 14 10 12 12 11 15 15 16 17 18 17 18 18 107.0903 108.2166 105.0631 120.8569 107.8126 106.7639 115.404 118.8303 121.6978 118.2703 120.0575 120.0308 119.9114 121.3354 118.6673 119.9973 120.011 120.2032 119.7858 120.8802 119.1267 119.993 120.0 121.2203 118.7795 119.9989 119.9964 120.0048 119.9939 120.0835 119.9225 113.3553 110.3522 112.4496 109.6012 102.5802 108.1482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 2 3 3 4 4 19 19 20 20 21 21 22 22 1 1 10 10 1 1 8 8 7 7 13 13 7 7 7 9 9 9 5 5 8 8 7 7 14 14 6 6 10 10 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 7 7 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 13 13 12 12 12 12 11 11 11 11 12 12 12 12 23 23 23 8 10 8 10 8 10 8 12 8 12 10 12 10 12 9 13 9 13 11 14 11 14 5 12 5 12 16 17 18 16 17 18 11 15 11 15 6 12 6 12 9 15 9 15 -53.0988 175.1355 61.3682 69.9816 -109.999 -176.0563 3.9631 -44.8008 135.2187 179.6868 -0.3607 12.4322 -167.6154 -0.1132 179.9198 -179.9104 0.1226 -179.966 0.0605 0.0143 -179.9592 179.9759 0.1362 -0.0049 -179.8446 179.9425 -0.0096 -0.0839 179.964 -35.364 87.9978 -151.1566 144.6625 -91.9758 28.8698 -179.9574 0.0314 -0.0045 179.9843 -179.9762 -0.0092 -0.1325 179.8344 179.9809 -0.0079 0.0139 -179.9749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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= 5253 NPrTT= 26408 LenC2= 4899 LenP2D= 16542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.93D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00193 0.01009 0.01310 0.01520 0.01552 0.01552 0.01593 0.01788 0.02011 0.02083 0.02109 0.02152 0.02160 0.02213 0.02275 0.06576 0.07249 0.09038 0.10634 0.11661 0.15556 0.15905 0.15999 0.16000 0.16003 0.16015 0.16029 0.16159 0.16282 0.16660 0.17143 0.19084 0.20465 0.21952 0.23483 0.24341 0.25021 0.25199 0.26429 0.27434 0.33146 0.34207 0.34294 0.34853 0.35096 0.35559 0.39790 0.43285 0.43607 0.43924 0.44096 0.45596 0.45753 0.45769 0.46114 0.46369 0.46678 0.50197 0.50788 0.56036 0.65093 0.93330 RFO step: Lambda=-3.25618932D-07. 1 2 3 0.00180337 0.00000282 0.00000000 0.00000275 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 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 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 3.52594 3.05818 3.06385 3.56935 1.89311 2.63507 1.91884 1.91740 2.63361 1.91882 1.91858 2.65657 2.64913 2.72196 2.86408 2.68107 2.68856 2.06744 2.67999 2.07411 2.07694 2.09520 2.09423 1.89998 1.86782 1.68428 2.06262 1.91576 1.99193 1.86052 2.10465 2.11252 2.06598 2.10609 2.11177 2.06532 2.10126 1.96298 2.21884 1.99140 2.20221 2.08943 2.07834 2.09080 2.11404 2.04655 2.10555 2.13108 2.09680 2.11243 2.07396 2.12157 2.07858 2.08304 1.96415 1.93547 1.93499 1.86113 1.87738 1.88713 1.22394 -1.02383 -3.07846 1.20745 -1.94808 -3.10791 0.01975 -0.74648 2.38117 -3.14025 -0.00240 -0.00815 3.12970 0.00025 -3.13900 -3.13975 0.00419 3.12785 -0.03232 0.00242 3.12543 -3.12328 0.01616 0.00323 -3.14051 3.13209 -0.00570 0.00777 -3.13003 0.08339 2.16649 -2.02013 -3.07773 -0.99463 1.10193 -3.13428 0.00513 0.00349 -3.14029 3.13829 -0.00560 -0.00112 3.13817 -3.14144 0.00235 0.00247 -3.13693 -0.00005 0.00021 0.00005 0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00004 -0.00004 -0.00003 0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00005 -0.00005 0.00016 0.00011 -0.00001 -0.00015 0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00007 0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00040 0.00041 0.00024 0.00066 0.00009 0.00004 0.00001 -0.00001 0.00010 0.00000 -0.00001 -0.00010 -0.00005 -0.00009 -0.00004 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00004 -0.00013 0.00008 -0.00068 0.00015 0.00086 0.00028 0.00012 -0.00065 0.00022 -0.00012 0.00014 -0.00002 -0.00003 -0.00008 0.00011 -0.00007 -0.00008 0.00015 0.00004 -0.00026 0.00021 0.00003 0.00006 -0.00009 -0.00019 0.00020 0.00000 -0.00002 -0.00007 0.00009 0.00001 0.00007 -0.00009 0.00046 0.00020 -0.00021 0.00010 -0.00057 0.00000 -0.00225 -0.00226 -0.00194 -0.00042 -0.00072 -0.00075 -0.00106 -0.00085 -0.00116 -0.00014 -0.00032 0.00127 0.00109 0.00028 0.00019 -0.00032 -0.00041 -0.00071 -0.00098 -0.00035 -0.00062 0.00039 0.00022 0.00006 -0.00012 0.00013 0.00031 0.00038 0.00056 -0.00116 -0.00057 -0.00059 -0.00144 -0.00086 -0.00087 0.00019 0.00016 0.00001 -0.00003 0.00020 0.00028 0.00037 0.00046 -0.00023 -0.00019 -0.00032 -0.00028 0.00002 0.00000 -0.00015 -0.00013 -0.00020 -0.00007 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00012 -0.00002 -0.00014 0.00008 0.00008 0.00001 0.00002 0.00002 -0.00003 0.00016 0.00003 0.00002 -0.00042 0.00053 0.00066 -0.00022 -0.00059 -0.00021 0.00007 -0.00011 0.00004 -0.00001 0.00003 -0.00001 -0.00003 0.00009 -0.00007 0.00001 0.00028 -0.00028 -0.00011 0.00005 0.00006 0.00006 -0.00005 -0.00001 0.00005 -0.00001 -0.00005 -0.00002 0.00003 -0.00001 -0.00026 0.00010 -0.00001 -0.00007 0.00024 0.00001 -0.00286 -0.00342 -0.00287 -0.00037 -0.00078 -0.00018 -0.00059 0.00000 -0.00041 0.00046 0.00029 0.00108 0.00091 0.00021 -0.00021 0.00021 -0.00021 -0.00053 0.00012 -0.00005 0.00060 0.00038 0.00051 -0.00007 0.00006 -0.00006 0.00011 -0.00067 -0.00050 -0.00185 -0.00205 -0.00197 -0.00116 -0.00136 -0.00129 0.00011 0.00032 -0.00006 0.00015 -0.00029 0.00012 -0.00042 -0.00001 0.00035 0.00015 -0.00006 -0.00027 -0.00038 0.00041 0.00009 0.00053 -0.00011 -0.00003 0.00001 0.00001 0.00007 -0.00001 0.00000 -0.00009 0.00007 -0.00010 -0.00017 0.00005 0.00007 0.00000 0.00004 0.00000 -0.00007 0.00004 0.00011 -0.00066 -0.00026 0.00139 0.00095 -0.00010 -0.00125 0.00000 -0.00005 0.00004 0.00003 -0.00004 -0.00006 0.00010 -0.00010 0.00001 0.00008 0.00005 0.00002 -0.00006 -0.00008 0.00011 -0.00004 -0.00013 0.00014 -0.00001 0.00003 -0.00007 0.00004 -0.00001 0.00011 -0.00010 0.00020 0.00030 -0.00022 0.00003 -0.00033 0.00001 -0.00511 -0.00568 -0.00481 -0.00079 -0.00151 -0.00093 -0.00165 -0.00085 -0.00157 0.00032 -0.00003 0.00235 0.00200 0.00048 -0.00002 -0.00011 -0.00061 -0.00124 -0.00086 -0.00040 -0.00002 0.00077 0.00072 -0.00001 -0.00006 0.00006 0.00042 -0.00029 0.00007 -0.00300 -0.00262 -0.00256 -0.00261 -0.00222 -0.00216 0.00030 0.00048 -0.00005 0.00012 -0.00009 0.00040 -0.00004 0.00045 0.00012 -0.00005 -0.00038 -0.00055 3.52556 3.05859 3.06393 3.56989 1.89301 2.63504 1.91885 1.91741 2.63368 1.91882 1.91857 2.65648 2.64920 2.72185 2.86391 2.68113 2.68863 2.06744 2.68003 2.07411 2.07687 2.09524 2.09434 1.89932 1.86756 1.68567 2.06357 1.91566 1.99068 1.86052 2.10460 2.11255 2.06600 2.10605 2.11172 2.06542 2.10116 1.96299 2.21892 1.99145 2.20223 2.08937 2.07826 2.09091 2.11400 2.04642 2.10570 2.13107 2.09683 2.11236 2.07400 2.12156 2.07869 2.08294 1.96435 1.93577 1.93476 1.86117 1.87705 1.88714 1.21884 -1.02951 -3.08327 1.20666 -1.94959 -3.10884 0.01810 -0.74733 2.37960 -3.13993 -0.00243 -0.00580 3.13170 0.00073 -3.13902 -3.13985 0.00358 3.12662 -0.03318 0.00202 3.12541 -3.12251 0.01689 0.00323 -3.14057 3.13216 -0.00529 0.00748 -3.12996 0.08039 2.16387 -2.02269 -3.08033 -0.99685 1.09977 -3.13397 0.00561 0.00344 -3.14017 3.13819 -0.00520 -0.00117 3.13863 -3.14131 0.00230 0.00210 -3.13748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000038 0.008562 0.001803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.791118e-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 1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 13 13 13 2 3 4 7 23 9 19 20 11 21 22 8 10 9 13 12 11 14 12 15 16 17 18 1.8658 1.6183 1.6213 1.8888 1.0018 1.3944 1.0154 1.0146 1.3936 1.0154 1.0153 1.4058 1.4019 1.4404 1.5156 1.4188 1.4227 1.094 1.4182 1.0976 1.0991 1.1087 1.1082 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 2 2 2 3 3 4 1 9 9 19 11 11 21 1 1 8 7 7 9 5 5 8 7 7 11 6 6 10 9 9 11 8 8 8 16 16 17 1 1 1 1 1 1 2 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 13 13 13 3 4 7 4 7 7 23 19 20 20 21 22 22 8 10 10 9 13 13 8 12 12 11 14 14 10 12 12 11 15 15 16 17 18 17 18 18 108.8608 107.0183 96.5022 118.1794 109.7651 114.1292 106.5998 120.5877 121.0382 118.3719 120.6699 120.9957 118.3344 120.3935 112.4706 127.1303 114.0988 126.1772 119.7156 119.0802 119.794 121.1254 117.2586 120.6394 122.1019 120.1377 121.0333 118.8289 121.5568 119.0939 119.3491 112.5375 110.8945 110.8666 106.6351 107.5661 108.1246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3 4 7 2 2 3 3 4 4 19 19 20 20 21 21 22 22 1 1 10 10 1 1 8 8 7 7 13 13 7 7 7 9 9 9 5 5 8 8 7 7 14 14 6 6 10 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 2 7 7 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 13 13 12 12 12 12 11 11 11 11 12 12 12 23 23 23 8 10 8 10 8 10 8 12 8 12 10 12 10 12 9 13 9 13 11 14 11 14 5 12 5 12 16 17 18 16 17 18 11 15 11 15 6 12 6 12 9 15 9 70.1268 -58.6614 -176.3826 69.1816 -111.617 -178.07 1.1314 -42.7702 136.4311 -179.9231 -0.1376 -0.467 179.3184 0.0142 -179.8513 -179.8942 0.2403 179.2129 -1.8517 0.1386 179.074 -178.9508 0.9261 0.1851 -179.938 179.4557 -0.3268 0.4451 -179.3374 4.7781 124.1308 -115.7449 -176.3408 -56.9881 63.1362 -179.5808 0.2939 0.2002 -179.9251 179.8105 -0.321 -0.0644 179.8041 -179.9911 0.1345 0.1417 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.15149999999994 AuxInfo=1/0/N:13,12,10,8,11,9,7,6,5,2,3,4,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SOO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s7;s6s10;s9s11;s8;s10;s12;s13;s13;s13;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633720 0.000000 1.454220 2.485997 0.000000 1.453213 2.503045 2.528710 0.000000 5.188471 5.564771 6.297046 5.316272 0.000000 5.137110 5.963281 5.060770 6.098762 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74092 1.22756 0.97504 1.00623 1.16209 0.37747 1.80073 1.80059 1.79739 0.20790 0.20700 0.20872 0.76386 0.76164 0.71480 0.45394 0.24650 0.39091 1.13232 0.85945 0.93773 0.94313 1.26872 1.22701 0.97374 0.52939 0.47703 0.24001 1.13254 0.85903 0.95971 1.00625 1.22849 0.95950 1.21984 0.46060 0.27013 0.45538 1.13257 0.85901 0.96248 1.02239 1.23631 1.11009 1.05187 0.44692 0.35486 0.33908 1.15903 0.83140 0.81025 0.76337 0.97233 0.95770 1.22305 0.21977 0.20739 0.57182 1.15902 0.83143 0.80849 0.76080 0.96788 0.95249 1.23601 0.21972 0.21113 0.58109 1.17420 0.81377 0.74036 0.59211 0.84075 0.96586 0.87009 -0.04868 0.12837 0.27237 1.17420 0.81394 0.74558 0.34473 0.90570 0.90694 0.83297 -0.17814 -0.08428 0.19679 1.17437 0.81394 0.76623 0.31092 0.93396 0.85827 0.79300 -0.21676 -0.06595 0.18124 1.17419 0.81408 0.73710 0.55611 0.90737 0.94014 0.83074 0.05800 0.30022 0.25965 1.17439 0.81406 0.76924 0.27489 0.92227 0.87002 0.78761 -0.29362 -0.18900 0.17586 1.17418 0.81411 0.73806 0.54539 0.92178 0.91067 0.85350 0.18699 0.26384 0.27916 1.17412 0.81429 0.72065 0.72092 0.93485 0.88716 0.94240 0.19707 0.17019 0.25077 0.51223 0.20243 0.51817 0.26030 0.51162 0.22004 0.50909 0.22074 0.51806 0.28332 0.49866 0.19608 0.49660 0.18671 0.49645 0.19119 0.49767 0.19696 0.46951 0.13089 -7.5670 -0.3669 -2.6020 8.0103 -84.7768 -71.7003 -85.9539 -1.4741 -7.3013 -3.0077 -3.9665 9.1100 -5.1435 -1.4741 -7.3013 -3.0077 -161.8913 -5.5491 -13.2399 -66.0306 0.7280 -14.1740 -0.9617 5.4778 2.0763 -2.4744 -1944.8551 -944.1985 -182.2605 -22.5971 -20.8113 -53.2902 -11.5294 -31.9646 -11.6665 -481.2307 -405.6928 -247.2551 -12.5321 -11.5206 17.3250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.15149999999994 AuxInfo=1/0/N:13,12,10,8,11,9,7,6,5,2,3,4,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SOO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s7;s6s10;s9s11;s8;s10;s12;s13;s13;s13;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.865848 0.000000 1.618319 2.837709 0.000000 1.621317 2.807283 2.779520 0.000000 5.312210 5.557533 6.542614 5.699602 0.000000 5.181946 5.996648 5.117188 6.406257 4.881447 0.000000 1.888820 2.801288 2.872967 2.949591 3.675188 3.694868 0.000000 2.868926 3.348578 4.169764 3.416396 2.443678 4.299276 1.405798 0.000000 4.167392 4.607059 5.254315 4.797138 1.394419 3.750284 2.388429 1.440397 0.000000 2.748987 3.719189 2.980710 4.022091 4.241219 2.440784 1.401860 2.514093 2.846971 0.000000 4.094275 4.886687 4.390791 5.241186 3.740820 1.393647 2.411705 2.905630 2.475917 1.422726 0.000000 4.633317 5.230030 5.332774 5.536547 2.433785 2.447730 2.748645 2.490048 1.418763 2.445662 1.418190 0.000000 3.281575 3.395212 4.847935 3.235859 2.871089 5.814196 2.605513 1.515607 2.556577 3.921924 4.420628 3.867911 0.000000 2.799399 3.870048 2.404579 4.182535 5.334621 2.718157 2.173797 3.483840 3.940251 1.094045 2.208041 3.454071 4.779159 0.000000 5.730623 6.272642 6.384282 6.604875 2.657201 2.685141 3.846173 3.475520 2.175293 3.440160 2.177560 1.097572 4.731320 4.367917 0.000000 2.740520 2.830633 4.358085 2.383309 3.958646 6.340816 2.770720 2.186769 3.486716 4.172077 4.967140 4.674332 1.099072 4.837196 5.627848 0.000000 4.062283 4.425061 5.602143 3.691428 2.808903 6.288852 3.345428 2.173703 2.848990 4.577257 4.920866 4.200952 1.108734 5.471905 4.937207 1.770579 0.000000 3.991722 3.589152 5.538267 4.091955 2.896860 6.277106 3.299901 2.172960 2.890282 4.536076 4.910043 4.223674 1.108220 5.414746 4.975965 1.780819 1.794969 0.000000 6.218668 6.474278 7.355707 6.666376 1.015407 4.984374 4.487429 3.371611 2.101532 4.828438 4.053441 2.640338 3.885123 5.913087 2.424857 4.973874 3.756631 3.844806 0.000000 5.421856 5.529385 6.809651 5.582006 1.014647 5.794892 4.026993 2.646488 2.105451 4.851969 4.573769 3.360072 2.489958 5.925018 3.669873 3.573080 2.246767 2.355792 1.743480 0.000000 5.229513 6.109112 4.847320 6.527983 5.788463 1.015398 4.036191 4.896109 4.572918 2.650076 2.101654 3.368392 6.399303 2.496985 3.697218 6.788378 6.936938 6.910251 5.960484 6.660601 0.000000 6.114469 6.864371 6.125354 7.286346 5.002273 1.015267 4.513329 4.899659 4.082034 3.366609 2.104832 2.669986 6.389280 3.730584 2.473751 7.031114 6.778209 6.781736 4.896599 5.981730 1.743663 0.000000 2.356476 1.001793 3.069861 2.945479 6.478029 6.886643 3.692887 4.256120 5.566670 4.581613 5.819336 6.213045 4.111105 4.588135 7.264505 3.353236 5.074283 4.291666 7.416895 6.373767 6.918850 7.784840 0.000000 0.9772345 0.5425343 0.3849312 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= 155 155 155 155 155 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26408 LenC2= 4853 LenP2D= 16228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.69D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1004.34641239977 -1004.54369410284 -0.197281703070 -1004.73046755169 -0.186773448851 -1003.34070003672 1.389767514966 -1004.77413629421 -1.433436257488 -1004.87002650673 -0.095890212518 -1004.91802820134 -0.048001694610 -1004.92081585372 -0.002787652383 -1004.92121074249 -0.000394888770 -1004.92123689853 -0.000026156038 -1004.92124139843 -0.000004499901 -1004.92120015402 0.000041244404 -1004.92120012305 0.000000030973 -1004.92120044921 -0.000000326160 -1004.92120053065 -0.000000081441 -1004.92120054513 -0.000000014478 -1004.92120054616 -0.000000001026 -1004.92120054640 -0.000000000244 -1004.92120054642 -0.000000000014 -1004.92120054641 0.000000000007 -1004.92120055 20 1.002891140782e+03 -4.305705012345e+03 1.327599622594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97707859e+00 -1.44362794e-01 -1.02372449e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.083691427 -0.012554478 -0.027406906 0.028837464 -0.038556820 -0.075917914 0.043218405 0.165301907 0.013152065 0.067008581 -0.108716218 0.104805112 0.003689090 0.013341978 0.000212405 0.008511686 -0.011433715 -0.000237053 -0.058969615 0.003530960 -0.009285454 0.029527218 -0.019120887 -0.003100332 -0.024389318 -0.021930324 0.001560976 0.016769065 0.016720867 -0.000691213 -0.021900990 0.022764828 -0.000473173 -0.010353265 0.000926939 -0.001114133 -0.000285705 -0.013523227 -0.004276373 0.005556771 0.004040670 0.000842655 -0.006055426 -0.000165722 0.000199337 0.007964971 0.002483945 0.002305060 0.005855063 -0.003472877 0.004553989 -0.007718916 -0.005281496 -0.002224771 -0.003005610 -0.000882816 0.000136541 0.002686998 -0.003278661 0.000212741 -0.000271280 0.003828503 0.000391328 -0.002967029 0.001968177 0.000071528 -0.000016734 0.004008466 -0.003716413 0.165301907 0.034309832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1005.00328197225 -1005.00334063915 -0.000058666900 -1005.00333260994 0.000008029208 -1005.00334137837 -0.000008768427 -1005.00348319738 -0.000141819013 -1005.00348220240 0.000000994979 -1005.00348337422 -0.000001171820 -1005.00348336518 0.000000009046 -1005.00348350661 -0.000000141433 -1005.00348351243 -0.000000005818 -1005.00348351294 -0.000000000513 -1005.00348351305 -0.000000000104 -1005.00348351304 0.000000000006 -1005.00348351304 -0.000000000004 -1005.00348351 14 1.001126210168e+03 -4.222814530009e+03 1.287769484881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 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 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 -88.308521 -18.792652 -18.773469 -18.772870 -14.019575 -14.017398 -9.965932 -9.965794 -9.958418 -9.926885 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2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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-0.09831 0.21549 1.17443 0.81400 0.76643 0.34504 0.91672 0.85743 0.78382 -0.21566 -0.07167 0.18355 1.17422 0.81413 0.73689 0.57289 0.89380 0.93152 0.83906 0.08375 0.25656 0.26141 1.17443 0.81409 0.76875 0.30195 0.90913 0.87125 0.78014 -0.25759 -0.16947 0.17979 1.17421 0.81418 0.73485 0.55598 0.91033 0.89295 0.86131 0.17537 0.25859 0.29009 1.17416 0.81432 0.71935 0.73573 0.94130 0.87574 0.92218 0.25705 0.18454 0.19434 0.50465 0.20222 0.51386 0.27498 0.50553 0.21591 0.50762 0.26887 0.50679 0.25990 0.49545 0.19519 0.49426 0.17083 0.49388 0.18668 0.49539 0.19629 0.47582 0.14861 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 O O O N N C C C C C C C H H H H H H H H H H 0.944452 -0.565205 -0.512800 -0.512980 -0.710908 -0.713456 -0.168738 0.329746 0.445910 -0.564223 0.627526 -0.667853 -0.818714 0.293125 0.211159 0.278561 0.223506 0.233306 0.309364 0.334903 0.319434 0.308317 0.375566 0.00000 -2.60796341e+00 -6.57303231e-01 -4.03935119e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6288 -1.6707 -1.0267 6.9127 -72.3828 -70.1050 -92.0874 -5.2820 -8.2213 0.6629 5.8089 8.0867 -13.8957 -5.2820 -8.2213 0.6629 -110.0186 -23.0719 10.8470 -72.1496 -10.9493 -30.7559 -2.3152 -5.1750 4.4623 2.2207 -1817.8800 -1010.2247 -254.4950 -79.1822 -111.5270 -93.7868 2.3141 33.6682 3.9729 -498.5713 -407.8011 -265.5602 10.1999 12.5830 -4.3609 0 -1005.0034835 3.199E-9 4.698E-5 4.3188016,6.0122949,-10.3310965,-3.9270107,-6.1123547,0.4928243 C01 [X(C7H10N2O3S1)] -2.6079634 -0.6573032 -0.4039351 @ 0.000027938 -0.000117809 -0.000099238 0.000125286 0.000021548 0.000094212 0.000015206 0.000207943 -0.000039720 -0.000051881 -0.000100651 0.000023985 0.000009529 0.000000701 -0.000027292 -0.000024243 0.000030653 0.000011226 -0.000045916 -0.000066910 0.000041221 -0.000027443 -0.000011348 -0.000066663 0.000049199 -0.000032218 0.000034602 0.000014923 0.000025956 0.000044786 -0.000006424 -0.000004352 -0.000031935 -0.000019197 0.000010349 0.000003491 -0.000022307 0.000062717 0.000089048 -0.000006244 0.000005926 -0.000008349 -0.000003195 0.000012341 0.000006429 -0.000003187 -0.000009370 -0.000021759 0.000010705 -0.000014495 0.000001363 0.000007493 -0.000004513 -0.000026185 -0.000001762 0.000007699 -0.000007026 -0.000002490 -0.000004435 0.000016551 0.000008470 -0.000003299 -0.000005540 0.000002765 -0.000007041 -0.000005908 -0.000057226 -0.000009392 -0.000027300 192.15149999999994 AuxInfo=1/0/N:13,12,10,8,11,9,7,6,5,2,3,4,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SOO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s7;s6s10;s9s11;s8;s10;s12;s13;s13;s13;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000174417 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.15149999999994 0 1 AuxInfo=1/0/N:13,12,10,8,11,9,7,6,5,2,3,4,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SOO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s7;s6s10;s9s11;s8;s10;s12;s13;s13;s13;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23619.inp" -scrdir="/scratch/" chk=000174417-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 000174417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000266 0.000074 0.021269 0.004467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.672559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.9153274737 158 364 158 53 53 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 0 192.15149999999994 AuxInfo=1/0/N:13,12,10,8,11,9,7,6,5,2,3,4,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SOO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s7;s6s10;s9s11;s8;s10;s12;s13;s13;s13;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.865849 0.000000 1.618318 2.837710 0.000000 1.621317 2.807283 2.779519 0.000000 5.312211 5.557534 6.542614 5.699602 0.000000 5.181946 5.996649 5.117189 6.406258 4.881447 0.000000 1.888821 2.801288 2.872967 2.949592 3.675188 3.694868 0.000000 2.868926 3.348579 4.169764 3.416397 2.443678 4.299276 1.405797 0.000000 4.167392 4.607059 5.254315 4.797139 1.394419 3.750284 2.388429 1.440397 0.000000 2.748988 3.719189 2.980710 4.022092 4.241219 2.440785 1.401860 2.514093 2.846971 0.000000 4.094275 4.886687 4.390791 5.241186 3.740821 1.393648 2.411704 2.905629 2.475917 1.422726 0.000000 4.633318 5.230030 5.332774 5.536547 2.433786 2.447730 2.748644 2.490047 1.418763 2.445661 1.418190 0.000000 3.281575 3.395212 4.847934 3.235860 2.871089 5.814196 2.605513 1.515607 2.556577 3.921924 4.420627 3.867911 0.000000 2.799400 3.870049 2.404580 4.182536 5.334622 2.718157 2.173797 3.483839 3.940250 1.094045 2.208040 3.454071 4.779158 0.000000 5.730623 6.272643 6.384283 6.604875 2.657202 2.685141 3.846173 3.475520 2.175293 3.440160 2.177560 1.097572 4.731320 4.367917 0.000000 2.740521 2.830633 4.358085 2.383310 3.958646 6.340816 2.770721 2.186769 3.486716 4.172077 4.967140 4.674332 1.099071 4.837196 5.627848 0.000000 4.062284 4.425061 5.602143 3.691429 2.808904 6.288853 3.345428 2.173704 2.848991 4.577257 4.920866 4.200953 1.108735 5.471906 4.937208 1.770578 0.000000 3.991722 3.589152 5.538267 4.091955 2.896860 6.277107 3.299901 2.172961 2.890282 4.536076 4.910043 4.223674 1.108220 5.414746 4.975966 1.780818 1.794969 0.000000 6.218668 6.474278 7.355707 6.666376 1.015406 4.984375 4.487428 3.371610 2.101532 4.828437 4.053440 2.640338 3.885123 5.913086 2.424857 4.973873 3.756631 3.844806 0.000000 5.421857 5.529385 6.809651 5.582007 1.014647 5.794893 4.026993 2.646489 2.105452 4.851970 4.573769 3.360073 2.489959 5.925018 3.669874 3.573079 2.246768 2.355792 1.743479 0.000000 5.229514 6.109112 4.847320 6.527983 5.788463 1.015397 4.036191 4.896108 4.572918 2.650076 2.101654 3.368392 6.399303 2.496984 3.697219 6.788378 6.936939 6.910252 5.960484 6.660602 0.000000 6.114469 6.864371 6.125354 7.286346 5.002273 1.015266 4.513328 4.899659 4.082034 3.366609 2.104832 2.669985 6.389280 3.730583 2.473751 7.031114 6.778209 6.781736 4.896599 5.981731 1.743663 0.000000 2.356476 1.001793 3.069861 2.945479 6.478030 6.886643 3.692887 4.256120 5.566670 4.581613 5.819336 6.213045 4.111105 4.588135 7.264505 3.353236 5.074284 4.291666 7.416895 6.373767 6.918849 7.784839 0.000000 C7H10N2O3S 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 0 192.15149999999994 AuxInfo=1/0/N:13,12,10,8,11,9,7,6,5,2,3,4,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SOO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s5s8;s7;s6s10;s9s11;s8;s10;s12;s13;s13;s13;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9772345 0.5425343 0.3849311 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26408 LenC2= 4853 LenP2D= 16228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.69D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1004.38426296283 -1004.57342123408 -0.189158271247 -1004.30712094754 0.266300286532 -1004.09181361960 0.215307327943 -1004.09179083701 0.000022782589 -1002.59912632218 1.492664514835 -1004.09924153779 -1.500115215609 -1001.74664769567 2.352593842120 -1004.80928098272 -3.062633287054 -1004.97463059686 -0.165349614138 -1004.97033971439 0.004290882471 -1004.94822806483 0.022111649555 -1005.00180245026 -0.053574385428 -1005.00336230873 -0.001559858469 -1005.00344217401 -0.000079865282 -1005.00345172070 -0.000009546685 -1005.00345294905 -0.000001228352 -1005.00345305056 -0.000000101509 -1005.00345306973 -0.000000019167 -1005.00345307422 -0.000000004498 -1005.00345307489 -0.000000000666 -1005.00345307492 -0.000000000026 -1005.00345307490 0.000000000016 -1005.00345307 23 1.001126282796e+03 -4.222814598052e+03 1.287769534708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 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= 7.73D-15 1.39D-09 XBig12= 5.08D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.73D-15 1.39D-09 XBig12= 2.74D+02 2.77D+00. 69 vectors produced by pass 2 Test12= 7.73D-15 1.39D-09 XBig12= 6.93D-01 1.42D-01. 69 vectors produced by pass 3 Test12= 7.73D-15 1.39D-09 XBig12= 5.03D-04 2.62D-03. 52 vectors produced by pass 4 Test12= 7.73D-15 1.39D-09 XBig12= 7.04D-08 2.52D-05. 9 vectors produced by pass 5 Test12= 7.73D-15 1.39D-09 XBig12= 6.85D-12 2.68D-07. 3 vectors produced by pass 6 Test12= 7.73D-15 1.39D-09 XBig12= 3.04D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.771 3.696 158.055 -1.007 -0.143 74.251 286.805 3.786 391.572 -17.761 -6.425 165.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT918.800S 2017-09-12T13:18:41.000+02:00 -88.30852 -18.79266 -18.77346 -18.77288 -14.01957 -14.01740 -9.96593 -9.96579 -9.95841 -9.92688 -9.91034 -9.90891 -9.89791 -7.89893 -5.91854 -5.91771 -5.91595 -0.99207 -0.90803 -0.88774 -0.85959 -0.84729 -0.77915 -0.70645 -0.69500 -0.64500 -0.61962 -0.56456 -0.55439 -0.50868 -0.50074 -0.47277 -0.46417 -0.43871 -0.42688 -0.42141 -0.40951 -0.39358 -0.38690 -0.36464 -0.35357 -0.34941 -0.34086 -0.33291 -0.30756 -0.27692 -0.27467 -0.26189 -0.25340 -0.24464 -0.23547 -0.19565 -0.17704 -0.10931 -0.06957 -0.02497 -0.01899 0.00891 0.02229 0.04685 0.05185 0.05672 0.08028 0.09667 0.09943 0.12660 0.13093 0.14768 0.15304 0.18705 0.18939 0.19144 0.20679 0.22888 0.23440 0.25476 0.28229 0.28424 0.29305 0.31841 0.32349 0.32819 0.34005 0.35996 0.36248 0.36692 0.37432 0.39109 0.40403 0.40992 0.42465 0.42902 0.43198 0.44658 0.46658 0.48802 0.51470 0.52003 0.53606 0.55129 0.55744 0.57447 0.59888 0.61041 0.63015 0.63628 0.64492 0.66524 0.69725 0.72121 0.74857 0.76267 0.77393 0.78659 0.79670 0.80588 0.82286 0.84820 0.87203 0.89529 0.90606 0.92133 0.94297 0.99036 1.00752 1.03343 1.04871 1.06712 1.08984 1.11240 1.15082 1.16879 1.21217 1.24305 1.29227 1.33497 1.35885 1.41572 1.43190 1.43982 1.62294 5.02950 5.07214 5.11705 7.34740 22.27270 22.54386 22.57936 22.62538 22.67701 22.69747 22.79125 31.48005 31.49086 41.36301 41.42097 41.46745 191.58208 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 O O O N N C C C C C C C H H H H H H H H H H 0.944365 -0.565198 -0.512794 -0.512962 -0.710904 -0.713451 -0.168327 0.329428 0.445822 -0.564238 0.627568 -0.667827 -0.818747 0.293107 0.211154 0.278596 0.223513 0.233326 0.309358 0.334886 0.319435 0.308313 0.375576 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O N N C C C C C C C 0.944365 -0.189621 -0.512794 -0.512962 -0.066660 -0.085704 -0.168327 0.329428 0.445822 -0.271130 0.627568 -0.456673 -0.083312 0.00000 -2.62093076e+00 4.90291510e-01 5.35606129e-01 1.59771110e+02 3.69557140e+00 1.58054748e+02 -1.00681596e+00 -1.43102294e-01 7.42514818e+01 -5.4785 0.0004 0.0019 0.0025 4.8217 7.9012 49.9380 77.7859 128.4128 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 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