Gaussian 09 GINC-KIMIK2132 CBGUSER 000096454 EM64L-G09RevD.01 21-Jun-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 188.31349999999992 0 1 AuxInfo=1/0/N:6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(6,7,8,9)/rA:17SSSSCCCCCHHHHHHHH/rB:s1;;s3;;s1s5;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16240.inp" -scrdir="/scratch/" chk=000096454.chk nprocshared=8 mem=31GB #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 000096454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 32 32 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 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 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 (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 1 1 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 2 6 7 4 8 9 6 7 8 9 10 11 12 13 14 15 16 17 2.0462 1.8116 1.8158 2.0461 1.8117 1.8157 1.5471 1.5513 1.5472 1.5511 1.0963 1.095 1.0935 1.0961 1.0963 1.095 1.0935 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 3 6 6 6 7 7 8 1 1 1 5 5 10 2 2 2 5 5 12 3 3 3 5 5 14 4 4 4 5 5 16 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 8 9 7 8 9 8 9 9 5 10 11 10 11 11 5 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 96.805 97.1288 96.8052 97.1328 106.771 108.1387 110.9413 110.9334 113.2182 106.771 108.9644 107.8729 109.565 110.8993 111.9921 107.4527 109.2002 108.7805 107.3986 113.2421 110.7024 107.3305 108.9665 107.8708 109.5658 110.8921 111.999 107.452 109.192 108.7778 107.4044 113.2364 110.7093 107.3352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 2 1 1 1 8 4 4 4 3 3 3 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 6 6 6 7 7 7 4 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 5 10 11 5 12 13 9 5 14 15 5 16 17 1 10 11 1 10 11 1 10 11 2 12 13 2 12 13 2 12 13 3 14 15 3 14 15 3 14 15 4 16 17 4 16 17 4 16 17 -2.02 27.9921 -92.4813 150.8366 -24.174 -148.2144 95.9191 -1.963 27.9403 -92.5244 150.7951 -24.2306 -148.2568 95.8696 -47.9376 70.6558 -169.3144 -167.3699 -48.7764 71.2533 75.8557 -165.5509 -45.5212 46.1275 167.4984 -71.9127 163.7347 -74.8944 45.6945 -76.248 45.1229 165.7118 -167.3599 -48.7721 71.2563 75.8701 -165.5421 -45.5137 -47.9182 70.6695 -169.302 163.7687 -74.8736 45.7223 -76.2083 45.1493 165.7453 46.1572 167.5149 -71.8892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 3741 NPrTT= 16862 LenC2= 3457 LenP2D= 11023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.75D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00391 0.00537 0.00674 0.03655 0.03808 0.04139 0.04630 0.05016 0.05175 0.05372 0.05590 0.05714 0.06244 0.08254 0.08778 0.10573 0.10689 0.11088 0.11253 0.11339 0.11759 0.11786 0.13088 0.14309 0.16613 0.18838 0.20227 0.22355 0.24819 0.24920 0.25200 0.26881 0.27215 0.27328 0.29372 0.29541 0.34041 0.34094 0.34118 0.34219 0.34242 0.34242 0.34412 0.34760 RFO step: Lambda=-2.34989113D-07. 1 2 3 0.00163933 0.00000229 0.00000000 0.00000314 0.00000195 0.00000195 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 4.41556 3.57916 3.56526 4.41555 3.57916 3.56526 2.93750 2.92858 2.93750 2.92858 2.08384 2.08617 2.08474 2.08338 2.08384 2.08617 2.08474 2.08338 1.61691 1.61242 1.61690 1.61244 1.87681 1.89451 1.92891 1.92892 1.95738 1.87682 1.93170 1.89164 1.84881 1.92936 1.94342 1.91667 1.92164 1.85105 1.89767 1.93737 1.92781 1.92651 1.93170 1.89164 1.84881 1.92935 1.94342 1.91667 1.92164 1.85106 1.89767 1.93735 1.92781 1.92650 0.04528 0.45513 -1.66333 2.56389 -0.54288 -2.64017 1.57129 0.04523 0.45517 -1.66328 2.56394 -0.54282 -2.64009 1.57136 -0.91958 1.17646 -2.97118 -3.00675 -0.91071 1.22484 1.22215 -2.96499 -0.82945 0.96494 3.00925 -1.13111 3.03004 -1.20884 0.93400 -1.15915 0.88516 3.02800 -3.00677 -0.91074 1.22481 1.22214 -2.96501 -0.82946 -0.91960 1.17644 -2.97120 3.03000 -1.20887 0.93395 -1.15920 0.88511 3.02793 0.96489 3.00920 -1.13116 -0.00013 0.00004 -0.00006 -0.00013 0.00004 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00005 0.00000 0.00004 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00005 0.00000 0.00004 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00005 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00040 -0.00003 -0.00064 -0.00040 -0.00003 -0.00063 0.00019 -0.00002 0.00019 -0.00001 0.00005 -0.00001 0.00013 0.00003 0.00005 -0.00001 0.00013 0.00003 0.00039 -0.00011 0.00040 -0.00011 0.00038 -0.00002 -0.00022 -0.00022 -0.00030 0.00038 0.00015 0.00018 0.00005 0.00007 -0.00041 -0.00001 0.00008 0.00032 0.00044 -0.00033 -0.00017 -0.00031 0.00015 0.00018 0.00005 0.00006 -0.00041 -0.00001 0.00008 0.00032 0.00044 -0.00033 -0.00017 -0.00031 0.00172 -0.00219 -0.00248 -0.00258 -0.00117 -0.00101 -0.00105 0.00172 -0.00219 -0.00247 -0.00257 -0.00116 -0.00101 -0.00104 0.00189 0.00225 0.00199 0.00194 0.00230 0.00205 0.00162 0.00198 0.00173 0.00000 0.00025 -0.00049 0.00008 0.00033 -0.00041 0.00021 0.00045 -0.00029 0.00194 0.00230 0.00204 0.00162 0.00198 0.00172 0.00189 0.00224 0.00199 0.00008 0.00032 -0.00042 0.00020 0.00045 -0.00029 0.00000 0.00024 -0.00050 -0.00044 0.00032 -0.00029 -0.00044 0.00032 -0.00029 -0.00007 0.00018 -0.00007 0.00017 -0.00007 0.00000 0.00004 0.00005 -0.00007 0.00000 0.00003 0.00005 0.00027 -0.00018 0.00027 -0.00018 0.00000 -0.00011 -0.00001 -0.00001 0.00011 0.00000 -0.00014 -0.00028 0.00035 -0.00003 -0.00018 0.00030 -0.00035 0.00007 0.00002 -0.00011 0.00020 0.00015 -0.00014 -0.00028 0.00035 -0.00003 -0.00019 0.00030 -0.00035 0.00008 0.00002 -0.00010 0.00020 0.00015 0.00171 -0.00152 -0.00121 -0.00161 -0.00170 -0.00143 -0.00166 0.00171 -0.00152 -0.00121 -0.00161 -0.00171 -0.00144 -0.00167 0.00067 0.00020 0.00043 0.00073 0.00026 0.00050 0.00080 0.00033 0.00057 0.00114 0.00095 0.00121 0.00101 0.00082 0.00108 0.00108 0.00089 0.00115 0.00073 0.00026 0.00050 0.00079 0.00033 0.00057 0.00065 0.00019 0.00043 0.00102 0.00083 0.00108 0.00109 0.00090 0.00116 0.00115 0.00097 0.00122 -0.00084 0.00029 -0.00093 -0.00084 0.00028 -0.00092 0.00012 0.00016 0.00012 0.00016 -0.00003 -0.00001 0.00016 0.00008 -0.00002 -0.00001 0.00016 0.00008 0.00066 -0.00030 0.00066 -0.00030 0.00038 -0.00012 -0.00022 -0.00022 -0.00019 0.00037 0.00000 -0.00010 0.00040 0.00003 -0.00059 0.00029 -0.00028 0.00040 0.00047 -0.00043 0.00004 -0.00017 0.00000 -0.00010 0.00040 0.00004 -0.00059 0.00029 -0.00028 0.00040 0.00047 -0.00043 0.00004 -0.00016 0.00343 -0.00372 -0.00369 -0.00419 -0.00287 -0.00244 -0.00270 0.00343 -0.00371 -0.00368 -0.00418 -0.00287 -0.00244 -0.00271 0.00255 0.00244 0.00243 0.00267 0.00256 0.00255 0.00242 0.00231 0.00230 0.00114 0.00120 0.00072 0.00109 0.00115 0.00067 0.00129 0.00134 0.00086 0.00267 0.00256 0.00254 0.00241 0.00231 0.00229 0.00254 0.00244 0.00242 0.00109 0.00115 0.00067 0.00129 0.00135 0.00087 0.00115 0.00120 0.00072 4.41472 3.57945 3.56433 4.41471 3.57944 3.56433 2.93762 2.92874 2.93762 2.92874 2.08382 2.08616 2.08490 2.08346 2.08381 2.08616 2.08490 2.08346 1.61757 1.61212 1.61756 1.61214 1.87719 1.89438 1.92869 1.92870 1.95719 1.87719 1.93170 1.89154 1.84921 1.92939 1.94283 1.91696 1.92136 1.85145 1.89813 1.93694 1.92784 1.92634 1.93170 1.89154 1.84921 1.92939 1.94283 1.91696 1.92136 1.85146 1.89814 1.93692 1.92785 1.92634 0.04872 0.45142 -1.66702 2.55970 -0.54576 -2.64261 1.56859 0.04866 0.45147 -1.66696 2.55976 -0.54570 -2.64254 1.56866 -0.91703 1.17891 -2.96875 -3.00408 -0.90814 1.22738 1.22457 -2.96268 -0.82715 0.96608 3.01045 -1.13039 3.03113 -1.20768 0.93466 -1.15786 0.88651 3.02886 -3.00411 -0.90818 1.22735 1.22455 -2.96270 -0.82717 -0.91706 1.17888 -2.96878 3.03110 -1.20772 0.93462 -1.15791 0.88646 3.02880 0.96604 3.01040 -1.13044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000028 0.005638 0.001639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.674610e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 2 6 7 4 8 9 6 7 8 9 10 11 12 13 14 15 16 17 2.3366 1.894 1.8867 2.3366 1.894 1.8867 1.5545 1.5497 1.5545 1.5497 1.1027 1.104 1.1032 1.1025 1.1027 1.104 1.1032 1.1025 -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|-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 2 1 4 3 6 6 6 7 7 8 1 1 1 5 5 10 2 2 2 5 5 12 3 3 3 5 5 14 4 4 4 5 5 16 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 8 9 7 8 9 8 9 9 5 10 11 10 11 11 5 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 92.6421 92.3849 92.6415 92.386 107.5333 108.5472 110.5186 110.5187 112.1495 107.534 110.6783 108.3831 105.9289 110.5441 111.3497 109.8168 110.1017 106.0575 108.7282 111.0031 110.4551 110.3807 110.6783 108.383 105.929 110.5436 111.3499 109.8171 110.1017 106.0579 108.7287 111.002 110.4556 110.3804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 2 2 2 1 1 1 8 4 4 4 3 3 3 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 6 6 6 7 7 7 4 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 5 10 11 5 12 13 9 5 14 15 5 16 17 1 10 11 1 10 11 1 10 11 2 12 13 2 12 13 2 12 13 3 14 15 3 14 15 3 14 15 4 16 17 4 16 17 4 16 2.5946 26.0772 -95.3018 146.9002 -31.1048 -151.2706 90.0284 2.5917 26.0796 -95.2988 146.9029 -31.1014 -151.2662 90.0326 -52.6882 67.4064 -170.236 -172.2742 -52.1797 70.178 70.024 -169.8815 -47.5238 55.2868 172.4171 -64.8076 173.6085 -69.2612 53.5141 -66.4142 50.7161 173.4914 -172.2754 -52.1813 70.1765 70.0235 -169.8824 -47.5246 -52.6891 67.405 -170.2372 173.6064 -69.2634 53.5112 -66.4172 50.713 173.4877 55.2843 172.4145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.31349999999992 AuxInfo=1/0/N:6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(6,7,8,9)/rA:17SSSSCCCCCHHHHHHHH/rB:s1;;s3;;s1s5;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.046179 0.000000 5.472703 5.031040 0.000000 5.030422 4.576228 2.046074 0.000000 2.738075 2.748834 2.738303 2.748546 0.000000 1.811553 2.889120 4.106783 4.133011 1.547146 0.000000 2.899318 1.815774 3.325723 3.379735 1.551251 2.486981 0.000000 4.106673 4.133160 1.811699 2.889146 1.547235 2.505607 2.552524 0.000000 3.325412 3.380463 2.899268 1.815693 1.551149 2.552488 2.590304 2.486972 0.000000 2.388008 3.333852 4.424981 4.885073 2.192166 1.096284 2.817688 2.661205 3.497752 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74108 1.22729 0.97799 1.00789 1.08458 0.88189 1.79897 1.79528 1.80251 0.21076 0.21069 0.20990 0.70841 0.66770 0.75559 0.61015 0.49038 0.72253 0.74109 1.22729 0.97803 1.00791 1.08666 0.87594 1.79522 1.79947 1.80192 0.21123 0.21040 0.20981 0.66236 0.71625 0.75047 0.48440 0.65870 0.68257 0.74108 1.22729 0.97799 1.00789 1.08459 0.88184 1.79896 1.79528 1.80252 0.21076 0.21069 0.20990 0.70828 0.66776 0.75565 0.61002 0.49052 0.72261 0.74109 1.22729 0.97803 1.00790 1.08665 0.87596 1.79522 1.79947 1.80192 0.21123 0.21040 0.20980 0.66246 0.71621 0.75050 0.48452 0.65852 0.68249 1.17444 0.81402 0.72674 0.44832 0.84802 0.84816 0.85167 0.12467 0.01492 -0.05310 1.17427 0.81410 0.71320 0.81714 0.81805 0.89949 0.96033 0.11190 0.14122 0.32161 1.17427 0.81411 0.71417 0.80239 0.83451 0.93265 0.90929 0.11155 0.26136 0.15108 1.17427 0.81410 0.71320 0.81714 0.81796 0.89946 0.96031 0.11187 0.14130 0.32153 1.17427 0.81411 0.71417 0.80236 0.83458 0.93264 0.90930 0.11166 0.26140 0.15095 0.51315 0.19648 0.50999 0.19993 0.50612 0.17729 0.51276 0.20537 0.51314 0.19655 0.50999 0.19994 0.50610 0.17733 0.51279 0.20531 -0.0001 2.9059 -0.0002 2.9059 -101.5402 -81.9105 -82.2526 0.0004 0.4751 0.0001 -12.9724 6.6573 6.3151 0.0004 0.4751 0.0001 0.0009 45.2352 -0.0096 -0.0018 11.7997 -0.0011 -0.0018 15.4645 -0.0039 -2.5085 -2202.5489 -514.2752 -411.8170 0.0135 10.3997 0.0119 0.0094 -2.1397 -0.0067 -442.4150 -448.6154 -140.6449 -0.0087 7.9305 -0.0076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.31349999999992 AuxInfo=1/0/N:6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(6,7,8,9)/rA:17SSSSCCCCCHHHHHHHH/rB:s1;;s3;;s1s5;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.336614 0.000000 5.680390 5.071863 0.000000 5.071883 4.325116 2.336607 0.000000 2.843047 2.823283 2.843044 2.823278 0.000000 1.894012 3.074907 4.227682 4.231928 1.554459 0.000000 3.063676 1.886654 3.338065 3.302493 1.549739 2.503899 0.000000 4.227683 4.231935 1.894010 3.074887 1.554458 2.523863 2.550845 0.000000 3.338070 3.302460 3.063698 1.886653 1.549737 2.550842 2.571842 2.503908 0.000000 2.473988 3.537611 4.533736 5.006000 2.198957 1.102721 2.806678 2.702851 3.506723 0.000000 2.440012 4.004766 4.550489 4.474502 2.210099 1.103952 3.479623 2.864937 2.719580 1.805576 0.000000 4.019278 2.434731 2.978517 2.809392 2.200973 3.479779 1.103196 2.884164 2.765325 3.842708 4.349570 0.000000 3.465331 2.471966 3.696428 4.218547 2.193478 2.781469 1.102479 2.747343 3.524276 2.632688 3.830156 1.810976 0.000000 4.533743 5.006003 2.473984 3.537553 2.198950 2.702855 3.506722 1.102720 2.806669 2.912511 2.604913 3.913286 3.723911 0.000000 4.550477 4.474528 2.440012 4.004764 2.210101 2.864928 2.719592 1.103952 3.479632 2.604897 3.378018 3.132688 2.454328 1.805577 0.000000 2.978526 2.809310 4.019277 2.434736 2.200958 2.884165 2.765285 3.479775 1.103196 3.913288 3.132692 2.965181 3.813846 3.842704 4.349562 0.000000 3.696399 4.218495 3.465410 2.471971 2.193482 2.747324 3.524278 2.781514 1.102479 3.723899 2.454296 3.813893 4.363118 2.632720 3.830192 1.810974 0.000000 1.6219700 0.5512319 0.5129018 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= 136 136 136 136 136 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 16862 LenC2= 3443 LenP2D= 10885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.31D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1786.78092563271 -1786.79245188800 -0.011526255291 -1786.89796045675 -0.105508568749 -1786.92287965995 -0.024919203200 -1786.92739618662 -0.004516526676 -1786.92760305456 -0.000206867937 -1786.92760761143 -0.000004556870 -1786.92760848402 -0.000000872592 -1786.92776518407 -0.000156700052 -1786.92776555067 -0.000000366592 -1786.92776554782 0.000000002844 -1786.92776555655 -0.000000008727 -1786.92776555693 -0.000000000386 -1786.92776555696 -0.000000000027 -1786.92776555697 -0.000000000005 -1786.92776556 15 1.782802193034e+03 -5.933285143402e+03 1.514929110984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418824. IVT= 77648 IEndB= 77648 NGot= 4160749568 MDV= 4114673485 LenX= 4114673485 LenY= 4114654000 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86030298e-05 1.14328700e+00 -9.50353416e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 6 6 6 6 6 1 1 1 1 1 1 1 1 0.047851976 0.046784551 0.069430558 0.003058338 -0.077714674 -0.053089739 -0.047848791 0.046849382 -0.069419682 -0.003030252 -0.077788789 0.053117520 -0.000016410 0.005326293 -0.000064183 -0.016628467 0.013693978 -0.006568029 -0.019484307 0.010809234 -0.005660257 0.016617098 0.013681389 0.006584280 0.019509540 0.010744933 0.005646449 -0.002645629 0.003581380 -0.005403043 -0.000075657 -0.000954508 0.005894891 -0.003882824 -0.005292259 0.002901050 -0.002368319 0.006458029 -0.002448602 0.002641524 0.003562535 0.005376773 0.000083421 -0.000967461 -0.005890391 0.003853470 -0.005261426 -0.002891079 0.002365290 0.006487415 0.002483482 0.077788789 0.027592624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1786.98144361962 -1786.98147449814 -0.000030878518 -1786.98147440592 0.000000092214 -1786.98147504102 -0.000000635092 -1786.98147511985 -0.000000078834 -1786.98147513178 -0.000000011931 -1786.98147513225 -0.000000000472 -1786.98147513232 -0.000000000066 -1786.98147513232 -0.000000000003 -1786.98147513 9 1.781505629356e+03 -5.873783598256e+03 1.486141822437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418824. IVT= 77648 IEndB= 77648 NGot= 4160749568 MDV= 4114673485 LenX= 4114673485 LenY= 4114654000 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= 9591 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 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 -88.110974 -88.110974 -88.110054 -88.110053 -9.974480 -9.958684 -9.958672 -9.948726 -9.948713 -7.709886 -7.709875 -7.708983 -7.708975 -5.734562 -5.734561 -5.733879 -5.733877 -5.729783 -5.729783 -5.728633 -5.728632 -5.717070 -5.717069 -5.716197 -5.716196 -0.820106 -0.747446 -0.700070 -0.695620 -0.676990 -0.604034 -0.562971 -0.559504 -0.516137 -0.463682 -0.440165 -0.429432 -0.406362 -0.381155 -0.373540 -0.347867 -0.340961 -0.337825 -0.324793 -0.312053 -0.304770 -0.290859 -0.248256 -0.241329 -0.186913 -0.186899 -0.120427 -0.120151 -0.041471 -0.010574 0.007605 0.030329 0.068153 0.080738 0.101464 0.105920 0.109109 0.130029 0.130959 0.140894 0.175367 0.180708 0.186300 0.197431 0.234720 0.264830 0.284032 0.292998 0.303555 0.328346 0.331964 0.338405 0.384883 0.387109 0.410047 0.411444 0.446012 0.448541 0.463684 0.466801 0.497148 0.509250 0.529289 0.542829 0.550514 0.564787 0.602195 0.605866 0.617264 0.630508 0.645344 0.690519 0.755626 0.762308 0.786131 0.794665 0.944583 0.951750 0.969250 1.032634 1.038642 1.127534 1.129407 1.143184 1.192812 1.199302 1.231443 1.262574 5.083141 5.091698 5.097569 5.099916 5.107625 5.112248 5.122824 5.126584 5.142860 5.147749 5.174297 5.177908 7.263544 7.306490 7.346137 7.384454 22.422630 22.576676 22.596212 22.599973 22.615276 191.469551 191.531834 191.571197 191.622520 121.096464 121.096558 121.096461 121.096492 15.960446 15.956011 15.957268 15.955687 15.957140 18.395445 18.395441 18.395436 18.395415 17.455053 17.455078 17.454840 17.454898 17.461068 17.461070 17.461276 17.461274 17.478326 17.478344 17.478215 17.478243 1.424033 1.871994 1.745243 1.748343 2.229237 1.844121 2.221979 2.310141 1.430955 1.049030 1.058410 1.239115 1.098270 1.381648 1.166538 1.430327 1.476876 1.554459 1.860124 1.886858 1.931021 1.944952 1.709244 1.764111 2.013799 2.030037 2.449813 2.453597 1.965992 2.109731 2.258808 2.359731 1.247706 1.178436 1.224383 1.227152 1.433674 0.892110 1.331761 1.455924 1.209317 1.221354 1.496303 1.584737 1.122359 0.922044 1.403232 1.631861 1.760538 2.318249 2.125959 2.164174 1.893332 2.689948 1.639282 1.446594 2.036187 2.729767 2.107481 2.257549 2.745196 2.523169 2.614341 2.738355 2.732941 2.802551 2.513959 2.572709 2.599916 2.626058 2.477132 2.812159 2.916394 3.018651 2.789354 3.165608 3.230146 3.108401 3.299276 3.359768 2.677328 2.678298 2.709822 2.869339 2.965991 2.697318 2.711202 2.705401 13.842028 13.832859 13.840165 13.842784 13.878161 13.879295 13.857698 13.846464 13.882599 13.871786 13.890469 13.887090 29.606252 29.680772 29.668958 29.719560 57.412784 57.398155 57.400283 57.400607 57.372687 495.018546 495.087022 495.131287 495.187303 1.781505629356D+03 PT580.900S 2017-06-21T13:55:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S S S C C C C C H H H H H H H H 0.096406 0.100294 0.096356 0.100338 0.202137 -0.771318 -0.705373 -0.771149 -0.705444 0.290368 0.290082 0.316581 0.281864 0.290314 0.290071 0.316570 0.281902 0.00000 -9.95868 -9.95867 -9.94873 -9.94871 -7.70989 -7.70987 -7.70898 -7.70898 -5.73456 -5.73456 -5.73388 -5.73388 -5.72978 -5.72978 -5.72863 -5.72863 -5.71707 -5.71707 -5.71620 -5.71620 -0.82011 -0.74745 -0.70007 -0.69562 -0.67699 -0.60403 -0.56297 -0.55950 -0.51614 -0.46368 -0.44017 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10PX 10PY 10PZ 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74115 1.22719 0.97955 1.00756 1.09254 0.90311 1.79740 1.79191 1.80244 0.21171 0.21270 0.21126 0.67685 0.60032 0.73462 0.62110 0.52551 0.79783 0.74115 1.22719 0.97964 1.00738 1.09353 0.90341 1.79555 1.79440 1.80175 0.21185 0.21255 0.21115 0.65497 0.62908 0.72875 0.54381 0.63444 0.75440 0.74115 1.22719 0.97955 1.00756 1.09254 0.90311 1.79740 1.79193 1.80242 0.21171 0.21270 0.21127 0.67686 0.60050 0.73443 0.62112 0.52572 0.79760 0.74115 1.22719 0.97964 1.00738 1.09353 0.90340 1.79555 1.79441 1.80174 0.21185 0.21255 0.21116 0.65496 0.62925 0.72858 0.54380 0.63461 0.75424 1.17448 0.81401 0.73074 0.44157 0.84168 0.84353 0.85220 0.08337 0.02167 -0.03487 1.17437 0.81411 0.71288 0.82250 0.80125 0.87911 0.94772 0.11263 0.15676 0.29785 1.17436 0.81412 0.71374 0.80862 0.83377 0.90213 0.89736 0.14405 0.22778 0.15598 1.17437 0.81411 0.71288 0.82250 0.80125 0.87911 0.94771 0.11263 0.15679 0.29782 1.17436 0.81412 0.71374 0.80862 0.83377 0.90215 0.89735 0.14404 0.22783 0.15593 0.50969 0.21314 0.50662 0.21658 0.49995 0.18793 0.50993 0.22117 0.50969 0.21314 0.50662 0.21658 0.49995 0.18793 0.50993 0.22117 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S S S C C C C C H H H H H H H H 0.065245 0.075007 0.065246 0.075006 0.231643 -0.719158 -0.671910 -0.719159 -0.671905 0.277168 0.276805 0.312122 0.268899 0.277169 0.276805 0.312119 0.268898 0.00000 7.28989342e-07 1.19141494e+00 -3.62464802e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 3.0283 -0.0009 3.0283 -100.1812 -81.5147 -82.4421 0.0000 0.8505 -0.0002 -12.1352 6.5313 5.6039 0.0000 0.8505 -0.0002 0.0070 60.6575 -0.0237 0.0009 16.6152 -0.0068 0.0030 21.8600 -0.0066 -1.9327 -2187.6225 -620.1515 -432.8302 -0.0137 -20.3887 -0.0136 0.0412 -46.1653 0.0166 -448.9402 -443.9250 -161.7023 0.0020 -6.8060 -0.0123 0 -1786.9814751 4.712E-9 6.147E-5 -9.022222,4.8558389,4.1663832,-0.0000089,0.6322969,-0.0001468 C01 [X(C5H8S4)] 0.0000007 1.1914149 -0.0003625 @ -0.000002463 -0.000132750 -0.000125093 -0.000021341 0.000126217 0.000080233 0.000002998 -0.000132345 0.000125175 0.000020928 0.000125656 -0.000080483 -0.000000056 -0.000047093 -0.000000487 -0.000043488 0.000148370 0.000014120 0.000080156 -0.000039180 -0.000029714 0.000042822 0.000147666 -0.000013873 -0.000079086 -0.000038846 0.000030243 0.000017971 -0.000031588 -0.000001083 -0.000031206 -0.000035703 -0.000001182 -0.000051336 -0.000004325 0.000010138 -0.000009819 -0.000007347 -0.000007457 -0.000018107 -0.000031457 0.000001060 0.000031164 -0.000035861 0.000001195 0.000051168 -0.000004186 -0.000010100 0.000009695 -0.000007229 0.000007308 188.31349999999992 AuxInfo=1/0/N:6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(6,7,8,9)/rA:17SSSSCCCCCHHHHHHHH/rB:s1;;s3;;s1s5;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000096454 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H8S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.31349999999992 0 1 AuxInfo=1/0/N:6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(6,7,8,9)/rA:17SSSSCCCCCHHHHHHHH/rB:s1;;s3;;s1s5;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21059.inp" -scrdir="/scratch/" chk=000096454-Freq.chk nprocshared=8 mem=31GB #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 000096454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 32 32 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 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 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 (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| 0.000196 0.000090 0.018836 0.008564 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.146735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.1546555615 138 296 138 51 51 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.31349999999992 AuxInfo=1/0/N:6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(6,7,8,9)/rA:17SSSSCCCCCHHHHHHHH/rB:s1;;s3;;s1s5;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.336614 0.000000 5.680391 5.071863 0.000000 5.071884 4.325116 2.336608 0.000000 2.843047 2.823282 2.843044 2.823279 0.000000 1.894012 3.074907 4.227682 4.231929 1.554459 0.000000 3.063677 1.886654 3.338065 3.302494 1.549740 2.503900 0.000000 4.227683 4.231935 1.894010 3.074887 1.554458 2.523863 2.550845 0.000000 3.338070 3.302459 3.063698 1.886653 1.549738 2.550843 2.571842 2.503908 0.000000 2.473988 3.537611 4.533735 5.006000 2.198957 1.102721 2.806678 2.702850 3.506723 0.000000 2.440012 4.004766 4.550489 4.474503 2.210099 1.103952 3.479623 2.864937 2.719580 1.805576 0.000000 4.019279 2.434731 2.978517 2.809392 2.200973 3.479778 1.103195 2.884163 2.765325 3.842707 4.349570 0.000000 3.465331 2.471966 3.696427 4.218547 2.193478 2.781469 1.102479 2.747342 3.524276 2.632688 3.830156 1.810976 0.000000 4.533742 5.006002 2.473983 3.537553 2.198950 2.702856 3.506722 1.102720 2.806669 2.912511 2.604913 3.913285 3.723911 0.000000 4.550477 4.474527 2.440011 4.004764 2.210101 2.864928 2.719592 1.103952 3.479632 2.604897 3.378018 3.132688 2.454327 1.805577 0.000000 2.978526 2.809309 4.019278 2.434737 2.200958 2.884165 2.765285 3.479775 1.103196 3.913288 3.132692 2.965181 3.813846 3.842703 4.349562 0.000000 3.696399 4.218495 3.465410 2.471971 2.193482 2.747325 3.524278 2.781514 1.102480 3.723899 2.454297 3.813893 4.363118 2.632719 3.830192 1.810974 0.000000 C5H8S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.31349999999992 AuxInfo=1/0/N:6,7,8,9,5,1,2,3,4/E:(1,2,3,4)(6,7,8,9)/rA:17SSSSCCCCCHHHHHHHH/rB:s1;;s3;;s1s5;s2s5;s3s5;s4s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;; 1.6219698 0.5512319 0.5129018 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= 3741 NPrTT= 16862 LenC2= 3443 LenP2D= 10885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.31D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1786.83048198466 -1786.87580126639 -0.045319281730 -1786.94947331878 -0.073672052387 -1786.97390391214 -0.024430593362 -1786.98053207933 -0.006628167195 -1786.98100964785 -0.000477568515 -1786.98117867294 -0.000169025090 -1786.98118104725 -0.000002374315 -1786.98150001770 -0.000318970446 -1786.98150034204 -0.000000324335 -1786.98150017729 0.000000164749 -1786.98150041384 -0.000000236551 -1786.98150042015 -0.000000006313 -1786.98150042068 -0.000000000524 -1786.98150042069 -0.000000000016 -1786.98150042068 0.000000000010 -1786.98150042 16 1.781505491091e+03 -5.873783274790e+03 1.486141627717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419048. IVT= 77872 IEndB= 77872 NGot= 4160749568 MDV= 4114673261 LenX= 4114673261 LenY= 4114653776 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 4160749256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346401. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.22D-15 1.85D-09 XBig12= 2.47D+02 7.25D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.22D-15 1.85D-09 XBig12= 9.92D+01 1.64D+00. 51 vectors produced by pass 2 Test12= 8.22D-15 1.85D-09 XBig12= 1.67D+00 2.46D-01. 51 vectors produced by pass 3 Test12= 8.22D-15 1.85D-09 XBig12= 1.03D-03 4.32D-03. 39 vectors produced by pass 4 Test12= 8.22D-15 1.85D-09 XBig12= 1.97D-07 4.66D-05. 4 vectors produced by pass 5 Test12= 8.22D-15 1.85D-09 XBig12= 3.06D-11 7.19D-07. 2 vectors produced by pass 6 Test12= 8.22D-15 1.85D-09 XBig12= 4.13D-15 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 249 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.009 0.000 113.063 16.075 0.000 91.140 254.686 0.001 262.707 62.753 0.000 193.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT353.100S 2017-06-23T22:14:33.000+02:00 -88.11098 -88.11098 -88.11006 -88.11006 -9.97448 -9.95869 -9.95868 -9.94872 -9.94871 -7.70989 -7.70988 -7.70899 -7.70898 -5.73456 -5.73456 -5.73388 -5.73388 -5.72979 -5.72978 -5.72864 -5.72864 -5.71707 -5.71707 -5.71620 -5.71620 -0.82011 -0.74745 -0.70007 -0.69562 -0.67699 -0.60403 -0.56297 -0.55951 -0.51614 -0.46368 -0.44016 -0.42944 -0.40637 -0.38116 -0.37354 -0.34787 -0.34096 -0.33783 -0.32479 -0.31205 -0.30477 -0.29086 -0.24826 -0.24133 -0.18691 -0.18690 -0.12043 -0.12015 -0.04147 -0.01057 0.00761 0.03033 0.06815 0.08074 0.10147 0.10592 0.10911 0.13003 0.13096 0.14089 0.17536 0.18071 0.18630 0.19743 0.23471 0.26484 0.28404 0.29300 0.30355 0.32834 0.33197 0.33839 0.38488 0.38711 0.41004 0.41145 0.44602 0.44854 0.46366 0.46679 0.49714 0.50925 0.52928 0.54282 0.55050 0.56478 0.60220 0.60586 0.61725 0.63050 0.64534 0.69048 0.75565 0.76232 0.78613 0.79466 0.94459 0.95174 0.96924 1.03263 1.03864 1.12753 1.12940 1.14319 1.19280 1.19930 1.23143 1.26257 5.08314 5.09170 5.09758 5.09992 5.10764 5.11227 5.12283 5.12659 5.14287 5.14776 5.17430 5.17791 7.26354 7.30649 7.34614 7.38446 22.42263 22.57667 22.59621 22.59997 22.61527 191.46955 191.53183 191.57119 191.62252 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S S S C C C C C H H H H H H H H 0.065193 0.075084 0.065194 0.075082 0.231545 -0.719184 -0.671878 -0.719187 -0.671871 0.277179 0.276823 0.312114 0.268897 0.277180 0.276823 0.312111 0.268896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S S S S C C C C C 0.065193 0.075084 0.065194 0.075082 0.231545 -0.165182 -0.090867 -0.165185 -0.090865 0.00000 9.88685130e-06 1.19131409e+00 -4.20448706e-06 1.37009348e+02 8.60061930e-05 1.13063243e+02 1.60745027e+01 2.42080812e-05 9.11403162e+01 -9.6343 -0.0027 0.0027 0.0027 7.9109 13.7648 51.8249 64.4170 107.0207 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 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 51.8021 64.2311 107.0207 179.2815 210.0026 287.1393 323.0903 336.5030 384.9591 402.4909 405.1977 438.4045 536.5496 646.6854 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