Gaussian 09 GINC-KIMIK2121 CBGUSER 000138337 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 92.1185 0 1 AuxInfo=1/0/N:6,3,5,4,2,1/rA:16SCCCCCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19956.inp" -scrdir="/scratch/" chk=000138337.chk nprocshared=8 mem=21GB #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 000138337 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 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 (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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 4 5 3 4 6 7 5 8 9 10 11 12 13 14 15 16 1.8157 1.8136 1.5281 1.5262 1.5228 1.0988 1.5195 1.0981 1.0955 1.0949 1.0937 1.0944 1.0933 1.0952 1.095 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 6 2 2 2 5 5 8 1 1 1 2 2 10 1 1 1 3 3 12 2 2 2 14 14 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 4 6 7 6 7 7 5 8 9 8 9 9 2 10 11 10 11 11 3 12 13 12 13 13 14 15 16 15 16 16 95.5157 105.9504 112.0321 109.1884 111.9182 109.3787 108.3195 106.4784 110.7561 111.567 110.1901 110.7516 107.138 105.0847 108.4798 110.7634 111.9341 111.8816 108.6281 104.9828 108.7953 111.1557 111.0757 111.981 108.7848 111.4962 110.6529 110.6484 107.9296 107.9899 107.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 4 4 4 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 4 4 4 7 7 7 2 2 2 8 8 8 9 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 2 10 11 3 12 13 5 8 9 5 8 9 5 8 9 1 10 11 1 10 11 1 10 11 14 15 16 14 15 16 14 15 16 1 12 13 1 12 13 1 12 13 13.7583 -106.1084 134.7551 14.2038 -104.7633 135.4718 50.5867 -69.2154 171.5327 172.895 53.0929 -66.159 -67.1146 173.0833 53.8314 -38.0033 79.5412 -158.2629 -160.3842 -42.8397 79.3562 79.5708 -162.8847 -40.6888 -58.9881 61.1465 -179.1959 59.8529 179.9875 -60.3548 -179.4845 -59.3499 60.3077 -38.5872 78.8371 -159.3122 81.5812 -160.9946 -39.1438 -160.0542 -42.6299 79.2208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 100 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 16 16 16 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= 1830 NPrTT= 8670 LenC2= 1808 LenP2D= 6609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.37D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00435 0.00462 0.00664 0.02623 0.03075 0.04221 0.04461 0.04578 0.05204 0.05327 0.05563 0.05610 0.05984 0.06202 0.07690 0.08378 0.10457 0.10530 0.11018 0.11234 0.14203 0.15954 0.16006 0.16192 0.16794 0.19260 0.21814 0.24646 0.28759 0.29122 0.29755 0.31629 0.33842 0.33976 0.34197 0.34218 0.34242 0.34262 0.34280 0.34352 0.34427 0.35299 RFO step: Lambda=-2.46220618D-06. 1 2 3 0.00115861 0.00000117 0.00000000 0.00000235 0.00000213 0.00000213 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.60173 3.60954 2.93103 2.92487 2.91591 2.09753 2.91229 2.09427 2.09139 2.08709 2.08249 2.08430 2.08189 2.09174 2.08976 2.08941 1.60961 1.85067 1.97599 1.88443 1.95673 1.88413 1.90812 1.88325 1.90047 1.94234 1.91904 1.93468 1.88396 1.86456 1.89416 1.88578 1.93863 1.96297 1.91515 1.84946 1.88846 1.88495 1.95181 1.97040 1.91477 1.93274 1.93752 1.94421 1.88355 1.88302 1.88040 0.24688 -1.84475 2.36281 0.23150 -1.86432 2.34732 0.86990 -1.21248 2.99609 3.02241 0.94003 -1.13459 -1.14581 3.05500 0.98038 -0.65940 1.40336 -2.72560 -2.82399 -0.76123 1.39300 1.35651 -2.86392 -0.70969 -1.01899 1.07294 -3.11467 1.07393 -3.11733 -1.02175 -3.12054 -1.02861 1.06696 -0.65996 1.39400 -2.71974 1.41059 -2.81863 -0.64919 -2.79089 -0.73692 1.43252 -0.00016 0.00019 -0.00004 -0.00043 -0.00001 -0.00020 -0.00050 -0.00017 -0.00003 -0.00026 -0.00017 -0.00023 -0.00024 -0.00013 -0.00015 -0.00009 0.00000 0.00014 -0.00013 0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00006 -0.00002 -0.00001 0.00004 -0.00009 -0.00008 -0.00007 0.00008 0.00006 0.00005 -0.00005 -0.00007 -0.00009 0.00011 0.00003 0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00006 0.00000 0.00005 0.00004 0.00006 0.00003 0.00011 0.00007 0.00004 0.00013 -0.00003 -0.00007 0.00002 0.00001 -0.00008 -0.00006 0.00008 -0.00002 0.00000 0.00012 0.00002 0.00004 -0.00005 -0.00005 -0.00006 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 0.00008 -0.00006 -0.00003 0.00016 0.00003 0.00005 0.00006 -0.00007 -0.00004 0.00113 0.00143 -0.00020 -0.00036 -0.00001 -0.00007 -0.00042 -0.00010 -0.00003 -0.00016 -0.00013 -0.00019 -0.00011 -0.00008 -0.00005 -0.00009 -0.00032 0.00004 -0.00012 -0.00007 -0.00005 -0.00004 0.00024 0.00029 -0.00009 -0.00041 0.00007 0.00001 0.00014 -0.00021 -0.00063 -0.00070 0.00047 0.00034 0.00063 -0.00022 -0.00088 -0.00082 0.00063 0.00049 0.00067 -0.00011 0.00018 -0.00004 -0.00004 -0.00001 0.00001 0.00063 0.00052 0.00052 -0.00044 -0.00060 -0.00044 0.00070 0.00051 0.00065 0.00059 0.00039 0.00053 0.00076 0.00057 0.00071 -0.00069 -0.00130 0.00011 -0.00053 -0.00115 0.00026 -0.00077 -0.00138 0.00003 0.00054 0.00054 0.00065 0.00047 0.00046 0.00058 0.00054 0.00054 0.00065 0.00004 -0.00082 0.00091 0.00013 -0.00072 0.00101 0.00035 -0.00051 0.00122 -0.00077 0.00071 -0.00001 -0.00147 0.00000 -0.00051 -0.00155 -0.00044 -0.00003 -0.00066 -0.00041 -0.00057 -0.00065 -0.00030 -0.00040 -0.00019 0.00046 0.00092 -0.00068 0.00042 0.00067 0.00031 -0.00153 0.00007 0.00100 0.00010 -0.00042 0.00109 -0.00183 -0.00077 -0.00043 0.00112 -0.00009 0.00070 -0.00054 -0.00041 -0.00066 0.00142 -0.00054 0.00044 -0.00021 0.00025 -0.00002 0.00015 -0.00012 -0.00010 -0.00018 0.00047 0.00123 0.00148 -0.00066 0.00055 0.00039 0.00012 0.00003 0.00159 0.00119 0.00109 0.00265 -0.00089 -0.00098 0.00058 -0.00023 -0.00125 -0.00150 -0.00043 -0.00146 -0.00171 0.00086 -0.00017 -0.00042 -0.00033 -0.00033 -0.00046 0.00088 0.00088 0.00074 0.00067 0.00066 0.00053 0.00101 -0.00033 -0.00070 0.00201 0.00068 0.00031 0.00015 -0.00118 -0.00155 0.00036 0.00214 -0.00021 -0.00183 -0.00001 -0.00058 -0.00197 -0.00053 -0.00006 -0.00082 -0.00054 -0.00076 -0.00075 -0.00038 -0.00045 -0.00028 0.00014 0.00096 -0.00080 0.00035 0.00062 0.00027 -0.00130 0.00036 0.00091 -0.00031 -0.00036 0.00110 -0.00170 -0.00098 -0.00105 0.00042 0.00039 0.00103 0.00009 -0.00063 -0.00154 0.00060 0.00008 0.00092 0.00044 0.00014 0.00016 0.00012 -0.00017 -0.00012 -0.00016 0.00109 0.00175 0.00200 -0.00110 -0.00004 -0.00005 0.00082 0.00053 0.00224 0.00177 0.00149 0.00319 -0.00013 -0.00042 0.00128 -0.00092 -0.00256 -0.00139 -0.00097 -0.00261 -0.00144 0.00009 -0.00155 -0.00039 0.00022 0.00021 0.00019 0.00135 0.00134 0.00132 0.00121 0.00120 0.00118 0.00104 -0.00115 0.00021 0.00215 -0.00005 0.00132 0.00050 -0.00169 -0.00033 3.60209 3.61168 2.93082 2.92304 2.91590 2.09695 2.91031 2.09374 2.09133 2.08627 2.08195 2.08354 2.08114 2.09136 2.08931 2.08913 1.60975 1.85164 1.97519 1.88477 1.95734 1.88440 1.90682 1.88361 1.90138 1.94204 1.91869 1.93578 1.88227 1.86358 1.89311 1.88620 1.93901 1.96400 1.91523 1.84883 1.88691 1.88554 1.95189 1.97131 1.91521 1.93289 1.93768 1.94433 1.88338 1.88291 1.88024 0.24797 -1.84300 2.36480 0.23040 -1.86436 2.34727 0.87072 -1.21195 2.99832 3.02418 0.94151 -1.13140 -1.14594 3.05458 0.98166 -0.66032 1.40080 -2.72699 -2.82495 -0.76383 1.39156 1.35659 -2.86547 -0.71008 -1.01877 1.07314 -3.11448 1.07528 -3.11599 -1.02043 -3.11933 -1.02741 1.06815 -0.65892 1.39285 -2.71953 1.41274 -2.81868 -0.64787 -2.79038 -0.73861 1.43220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000505 0.000111 0.003326 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.247137e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 4 5 3 4 6 7 5 8 9 10 11 12 13 14 15 16 1.906 1.9101 1.551 1.5478 1.543 1.11 1.5411 1.1082 1.1067 1.1044 1.102 1.103 1.1017 1.1069 1.1059 1.1057 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 4 3 3 3 4 4 6 2 2 2 5 5 8 1 1 1 2 2 10 1 1 1 3 3 12 2 2 2 14 14 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 4 6 7 6 7 7 5 8 9 8 9 9 2 10 11 10 11 11 3 12 13 12 13 13 14 15 16 15 16 16 92.2238 106.0359 113.2162 107.9697 112.1122 107.9527 109.3271 107.9026 108.889 111.2881 109.9531 110.8491 107.9432 106.8315 108.5274 108.0475 111.0751 112.4696 109.7298 105.9662 108.2005 107.9995 111.8307 112.8956 109.708 110.738 111.0115 111.3951 107.9195 107.8893 107.7388 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 4 4 4 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 4 4 4 7 7 7 2 2 2 8 8 8 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 2 10 11 3 12 13 5 8 9 5 8 9 5 8 9 1 10 11 1 10 11 1 10 11 14 15 16 14 15 16 14 15 16 1 12 13 1 12 13 1 12 14.145 -105.6965 135.3789 13.2637 -106.8175 134.4918 49.8415 -69.4701 171.6632 173.1712 53.8596 -65.0071 -65.6501 175.0383 56.1716 -37.781 80.4065 -156.1652 -161.8026 -43.615 79.8132 77.7221 -164.0903 -40.6621 -58.3836 61.4748 -178.4575 61.5317 -178.6098 -58.5421 -178.7936 -58.9352 61.1325 -37.8131 79.8703 -155.8296 80.8208 -161.4957 -37.1956 -159.9059 -42.2225 -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 = 0.0|-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 = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.1185 AuxInfo=1/0/N:6,3,5,4,2,1/rA:16SCCCCCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 2.658628 0.000000 2.650052 1.528150 0.000000 1.815683 1.526192 2.438511 0.000000 1.813599 2.441575 1.519465 2.686794 0.000000 4.040443 1.522772 2.529808 2.526489 3.821029 0.000000 3.012528 1.098841 2.155577 2.156302 2.721724 2.139665 0.000000 3.034312 2.174963 1.098107 2.756553 2.160176 2.738413 3.072233 0.000000 3.624973 2.183121 1.095470 3.416469 2.165265 2.851003 2.473908 1.764893 0.000000 2.399155 2.185549 2.862761 1.094950 3.292323 2.681647 3.067199 2.748798 3.881161 0.000000 2.429153 2.183931 3.391058 1.093678 3.543683 2.959256 2.406607 3.816941 4.266190 1.777662 0.000000 2.401236 2.849006 2.168541 3.282233 1.094437 4.269774 2.690963 3.057570 2.418324 4.097112 3.918635 0.000000 2.432202 3.396257 2.178906 3.551112 1.093286 4.643898 3.782476 2.407213 2.656394 3.939388 4.476953 1.778671 0.000000 4.274499 2.177313 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0.22358 0.14232 -0.18426 0.09970 0.94443 -0.34651 0.21189 -0.29856 -0.27909 -0.64544 0.82998 1.10766 0.20685 0.71416 0.17884 -1.00741 -1.15347 -0.78209 1.58225 0.19796 0.34608 0.44407 -0.05090 -0.19651 -0.01195 -0.01630 -0.02853 0.01042 -0.05486 0.03559 0.11354 0.09145 0.02918 0.00190 -0.00002 -0.00013 -0.00019 -0.00016 -0.00008 -0.00035 -0.00028 0.00006 0.00003 0.00000 0.01924 0.06767 -0.01701 0.10587 0.03593 -0.03690 -0.06631 -0.04101 -0.00515 0.17887 -0.10247 -0.08082 -0.07546 -0.09159 -0.08788 -0.03651 0.07791 0.00247 0.04066 0.01485 0.02090 0.00776 0.03140 -0.00492 0.00175 0.03821 -0.03107 0.12947 -0.00413 -0.04613 0.02351 0.01740 0.01127 -0.01525 -0.01776 -0.00627 -0.04869 -0.04069 0.10857 -0.09260 0.01625 0.06017 -0.04540 0.07029 0.03012 0.02358 -0.01967 -0.01000 -0.01414 -0.09527 0.00285 0.01581 -0.15331 0.03744 -0.15326 -0.23392 -0.00783 -0.18343 0.14560 -0.84121 0.37694 0.02859 0.56415 0.66194 0.09560 -0.63134 0.08157 0.36682 0.00050 -0.00382 -0.00646 0.02420 0.01901 -0.00585 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0.09410 0.14160 -0.01109 -0.00352 -0.00774 0.00699 -0.01459 -0.02607 -0.06580 -0.00565 -0.05327 -0.06047 -0.06518 -0.02843 -0.02756 0.05367 -0.02047 0.05172 -0.01353 0.02472 -0.01451 0.03903 -0.00703 0.05287 -0.07719 -0.14658 -0.01357 -0.01598 0.00377 -0.00039 0.03821 -0.01380 0.05733 0.06996 -0.01431 -0.06114 -0.05037 0.00690 -0.12667 -0.02210 -0.24679 -0.23418 -0.20620 -0.06391 0.32107 0.26341 -0.61620 -0.12934 0.56303 -0.79416 0.37006 -0.62745 -0.09156 0.29835 0.00241 -0.00429 0.00579 0.02381 0.01986 -0.00273 -0.00683 -0.00620 -0.00113 0.00433 0.00005 0.00124 -0.00031 -0.00014 0.00102 0.00338 0.00079 0.00073 -0.00017 0.00009 -0.01042 0.01190 0.00217 0.01929 0.00074 -0.02297 -0.02369 -0.01683 0.07260 -0.04908 0.10265 -0.02223 -0.04729 -0.04359 0.10302 0.11966 -0.00114 0.02007 0.13081 0.23271 -0.17480 -0.41096 -0.64992 -0.34960 -0.19075 -0.22930 -1.34937 -0.34619 0.12703 1.01206 -0.51430 1.15945 -0.02833 0.45590 -0.00376 0.39181 0.09294 -0.16211 -0.27892 -1.10758 0.19334 -0.74612 -0.09878 0.33115 0.82433 0.09750 -0.21316 0.98176 -0.16300 -0.40313 -0.27654 -0.46624 -0.36572 -0.58082 0.82357 0.98577 0.81938 0.16487 -0.47578 -0.31910 1.03965 0.58191 -0.86021 1.81621 -0.71682 0.63353 0.13913 0.13251 -0.00577 0.02040 -0.06875 -0.05866 -0.08496 -0.01636 0.10413 0.07096 0.05622 -0.01132 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|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 0.74099 1.22744 0.97646 1.00966 1.06536 0.83094 1.79427 1.79115 1.81263 0.21169 0.21212 0.20873 0.64642 0.60730 0.88183 0.45894 0.36324 0.91114 1.17431 0.81418 0.72838 0.50957 0.87143 0.84506 0.91397 0.01686 0.01001 0.12791 1.17427 0.81421 0.72701 0.59224 0.85340 0.90379 0.92048 0.04569 0.18842 0.17311 1.17426 0.81417 0.71927 0.77666 0.81432 0.92190 0.94942 0.09417 0.16641 0.33242 1.17424 0.81420 0.71851 0.76545 0.90457 0.83209 0.95283 0.13908 0.11355 0.32736 1.17422 0.81430 0.72623 0.68696 0.87857 0.92679 0.91995 0.14041 0.22909 0.22235 0.51945 0.24530 0.51546 0.26694 0.51771 0.24921 0.51537 0.22710 0.51495 0.22239 0.51637 0.22362 0.51472 0.22456 0.51421 0.27206 0.51491 0.26609 0.51520 0.26602 -2.0390 1.3544 -0.1698 2.4538 -49.3692 -44.3310 -45.5011 4.1034 0.0397 -0.0690 -2.9688 2.0695 0.8993 4.1034 0.0397 -0.0690 -32.2057 13.7354 -1.5377 -11.8656 13.7731 -1.4636 -11.6809 6.4324 -1.4980 0.1521 -661.9272 -292.8850 -91.0373 40.9865 3.9962 24.5619 1.6222 -2.2334 0.0178 -159.4244 -126.4941 -65.2517 1.4266 3.7775 12.3953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.1185 AuxInfo=1/0/N:6,3,5,4,2,1/rA:16SCCCCCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 2.781484 0.000000 2.764579 1.551033 0.000000 1.905953 1.547776 2.475403 0.000000 1.910087 2.500061 1.541115 2.750203 0.000000 4.184695 1.543033 2.583319 2.564089 3.901817 0.000000 3.096143 1.109965 2.167948 2.164879 2.755404 2.178683 0.000000 3.134299 2.178728 1.108242 2.771559 2.183781 2.774391 3.081031 0.000000 3.750077 2.208381 1.106718 3.460919 2.194065 2.897912 2.496834 1.791294 0.000000 2.488014 2.201087 2.899149 1.104439 3.354799 2.711431 3.082312 2.758261 3.923071 0.000000 2.479614 2.216711 3.432762 1.102005 3.602349 3.011161 2.421102 3.842313 4.315670 1.804425 0.000000 2.486168 2.930970 2.203579 3.361826 1.102966 4.370841 2.752183 3.095599 2.459549 4.174399 3.993836 0.000000 2.482470 3.453551 2.215817 3.595151 1.101688 4.726514 3.828156 2.437944 2.719748 3.976181 4.518132 1.802719 0.000000 4.417223 2.194485 2.835585 2.837419 4.198761 1.106902 3.104431 2.571809 3.261264 2.543512 3.450966 4.884418 4.835137 0.000000 4.955333 2.197161 2.863484 3.527440 4.290975 1.105853 2.523620 3.139324 2.739180 3.763677 3.977926 4.607443 5.077761 1.789242 0.000000 4.639301 2.201862 3.545114 2.823298 4.696131 1.105667 2.543440 3.792179 3.906697 2.977035 2.864328 5.083982 5.601655 1.788749 1.786190 0.000000 5.1647792 2.1376419 1.6227136 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 1830 NPrTT= 8670 LenC2= 1802 LenP2D= 6541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.83D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -594.059570028034 -594.100353566760 -0.040783538727 -594.223473612031 -0.123120045271 -594.224804167639 -0.001330555608 -594.226507199329 -0.001703031690 -594.226523086738 -0.000015887409 -594.226527281011 -0.000004194273 -594.226647624564 -0.000120343553 -594.226647684965 -0.000000060400 -594.226647694847 -0.000000009882 -594.226647729631 -0.000000034784 -594.226647730411 -0.000000000780 -594.226647730430 -0.000000000018 -594.226647730431 -0.000000000001 -594.226647730434 -0.000000000003 -594.226647730 15 5.925591883740e+02 -2.021913167661e+03 5.247452088797e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8624153. IVT= 43046 IEndB= 43046 NGot= 2818572288 MDV= 2810859757 LenX= 2810859757 LenY= 2810851572 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.02220765e-01 5.32863935e-01 -6.67855245e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.045977580 -0.031638983 0.002397261 -0.013414195 0.001725447 0.006317073 -0.001357615 0.010138168 -0.002920829 -0.015893160 -0.005459906 0.000271583 -0.000195631 0.022727409 -0.003957853 -0.004976923 -0.000731009 -0.002138530 0.003164101 0.000161211 -0.006269716 -0.001815633 -0.002368568 0.005955012 -0.003156419 0.006003732 -0.002474424 -0.005160878 -0.000507540 0.005191843 0.000558731 -0.004167109 -0.003784320 0.001148343 0.003709689 -0.005297905 0.004776072 0.000573147 0.003617960 -0.000097948 -0.000398293 0.007040382 -0.004389588 0.005195550 -0.001924043 -0.005166834 -0.004962946 -0.002023493 0.045977580 0.009966059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.235033725288 -594.235137296697 -0.000103571409 -594.235135283896 0.000002012801 -594.235140368170 -0.000005084274 -594.235140419498 -0.000000051328 -594.235140440160 -0.000000020662 -594.235140440506 -0.000000000347 -594.235140440546 -0.000000000040 -594.235140440549 -0.000000000003 -594.235140440546 0.000000000003 -594.235140441 10 5.920303515249e+02 -2.005244990404e+03 5.167635029943e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623878. IVT= 43046 IEndB= 43046 NGot= 2818572288 MDV= 2810859757 LenX= 2810859757 LenY= 2810851572 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.54911 0.63261 -0.32416 -0.30813 -0.68524 0.33482 -0.35494 0.94193 -0.30206 -0.34194 -0.46114 0.11220 -0.38707 -0.57661 0.86391 1.00806 0.73971 -0.04568 -0.41696 -0.60709 0.82928 0.55252 -1.04433 1.71617 -0.66870 0.59259 0.13730 0.18717 -0.01021 0.02518 -0.06005 -0.05390 -0.08521 -0.01597 -0.10450 0.05295 0.06273 -0.01026 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|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 0.74105 1.22735 0.97759 1.00914 1.07139 0.85843 1.79250 1.78995 1.81257 0.21236 0.21273 0.20920 0.61723 0.58489 0.87513 0.48503 0.40800 0.94804 1.17437 0.81419 0.72801 0.52749 0.85731 0.83519 0.90810 0.00628 0.01320 0.13868 1.17433 0.81424 0.72681 0.60772 0.84318 0.89285 0.91472 0.04703 0.17807 0.17134 1.17438 0.81418 0.71867 0.78835 0.77470 0.90915 0.94018 0.11599 0.16839 0.30695 1.17437 0.81421 0.71845 0.77710 0.89024 0.79109 0.94451 0.13870 0.13722 0.30452 1.17426 0.81433 0.72465 0.70030 0.86862 0.92116 0.91374 0.14065 0.23071 0.22068 0.51517 0.26226 0.51164 0.28004 0.51255 0.26107 0.51125 0.24187 0.51170 0.23186 0.51232 0.23386 0.51139 0.23382 0.50953 0.27994 0.51017 0.27189 0.51037 0.27117 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S C C C C C H H H H H H H H H H 0.167433 -0.002817 -0.370283 -0.710939 -0.690415 -0.709104 0.222563 0.208321 0.226381 0.246884 0.256448 0.253823 0.254788 0.210527 0.217933 0.218456 0.00000 -8.22424213e-01 5.45204347e-01 -5.64629662e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0904 1.3858 -0.1435 2.5121 -49.0461 -44.4334 -45.7831 4.1314 -0.0020 -0.1665 -2.6252 1.9874 0.6378 4.1314 -0.0020 -0.1665 -35.6280 15.2652 -0.7461 -12.8456 14.3789 -1.2220 -12.7755 7.1590 -1.6005 0.0896 -698.4714 -308.0744 -91.9824 45.9446 5.8843 28.7802 1.3762 -1.1679 -0.2648 -168.2157 -134.0332 -68.0244 1.1512 4.1339 14.5877 0 -594.2351404 2.673E-9 2.06E-4 -1.951771,1.4775947,0.4741764,3.0715774,-0.0014679,-0.1237996 C01 [X(C5H10S1)] -0.8224242 0.5452043 -0.056463 @ -0.000187508 -0.000188638 -0.000017702 0.000642955 -0.000419003 0.000029937 0.000402392 -0.000294968 -0.000152293 -0.000322643 0.000114537 -0.000184973 -0.000248097 0.000580850 0.000273084 -0.000073846 0.000151840 -0.000037333 -0.000147549 0.000001660 0.000186828 0.000040670 0.000178444 -0.000170254 -0.000102740 -0.000004260 0.000177458 0.000130848 0.000048577 -0.000233751 -0.000003629 0.000089804 0.000166791 -0.000050734 -0.000151076 0.000197268 -0.000145767 -0.000064103 -0.000193948 -0.000016969 0.000007660 -0.000133829 0.000053404 -0.000133321 0.000054084 0.000029211 0.000081997 0.000038634 92.1185 AuxInfo=1/0/N:6,3,5,4,2,1/rA:16SCCCCCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000138337 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.1185 0 1 AuxInfo=1/0/N:6,3,5,4,2,1/rA:16SCCCCCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11584.inp" -scrdir="/scratch/" chk=000138337-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138337 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 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 (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| 0.000687 0.000199 0.013421 0.004658 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.638385e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 302.2159992786 88 196 88 28 28 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.1185 AuxInfo=1/0/N:6,3,5,4,2,1/rA:16SCCCCCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 2.781484 0.000000 2.764579 1.551033 0.000000 1.905954 1.547776 2.475403 0.000000 1.910087 2.500061 1.541115 2.750204 0.000000 4.184695 1.543033 2.583319 2.564089 3.901817 0.000000 3.096143 1.109966 2.167948 2.164879 2.755405 2.178683 0.000000 3.134299 2.178728 1.108242 2.771560 2.183781 2.774392 3.081032 0.000000 3.750076 2.208382 1.106718 3.460920 2.194065 2.897913 2.496835 1.791294 0.000000 2.488014 2.201087 2.899148 1.104439 3.354799 2.711432 3.082312 2.758261 3.923071 0.000000 2.479614 2.216711 3.432761 1.102005 3.602350 3.011161 2.421102 3.842313 4.315670 1.804424 0.000000 2.486168 2.930970 2.203579 3.361826 1.102965 4.370840 2.752183 3.095598 2.459549 4.174399 3.993836 0.000000 2.482470 3.453551 2.215817 3.595152 1.101688 4.726515 3.828156 2.437944 2.719748 3.976181 4.518132 1.802718 0.000000 4.417223 2.194485 2.835585 2.837418 4.198761 1.106903 3.104431 2.571810 3.261265 2.543512 3.450965 4.884417 4.835137 0.000000 4.955333 2.197161 2.863484 3.527440 4.290975 1.105852 2.523621 3.139324 2.739180 3.763677 3.977926 4.607443 5.077761 1.789242 0.000000 4.639300 2.201861 3.545113 2.823298 4.696131 1.105666 2.543439 3.792178 3.906697 2.977034 2.864327 5.083981 5.601654 1.788749 1.786189 0.000000 C5H10S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.1185 AuxInfo=1/0/N:6,3,5,4,2,1/rA:16SCCCCCHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 5.1647797 2.1376418 1.6227136 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= 1830 NPrTT= 8670 LenC2= 1802 LenP2D= 6541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.83D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -594.076552750404 -594.106431699079 -0.029878948674 -594.229731732899 -0.123300033821 -594.231840399484 -0.002108666584 -594.235019672978 -0.003179273494 -594.235056572918 -0.000036899940 -594.235062200376 -0.000005627458 -594.235105717107 -0.000043516731 -594.235105762734 -0.000000045627 -594.235105774118 -0.000000011384 -594.235105810355 -0.000000036237 -594.235105811490 -0.000000001136 -594.235105811516 -0.000000000026 -594.235105811519 -0.000000000002 -594.235105812 14 5.920305125477e+02 -2.005245350974e+03 5.167637333366e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623850. IVT= 43018 IEndB= 43018 NGot= 939524096 MDV= 931811593 LenX= 931811593 LenY= 931803408 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= 3916 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8618071. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.29D-15 1.96D-09 XBig12= 7.94D+01 3.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.29D-15 1.96D-09 XBig12= 1.20D+01 8.28D-01. 48 vectors produced by pass 2 Test12= 3.29D-15 1.96D-09 XBig12= 6.67D-02 3.68D-02. 48 vectors produced by pass 3 Test12= 3.29D-15 1.96D-09 XBig12= 1.54D-05 5.35D-04. 21 vectors produced by pass 4 Test12= 3.29D-15 1.96D-09 XBig12= 7.69D-10 2.78D-06. 3 vectors produced by pass 5 Test12= 3.29D-15 1.96D-09 XBig12= 2.29D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 216 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.310 1.985 71.661 -0.241 -0.933 51.127 122.516 1.834 122.598 -0.022 -2.958 84.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT236.700S 2017-07-12T15:55:47.000+02:00 -88.05950 -9.91775 -9.91550 -9.91346 -9.90295 -9.89087 -7.66020 -5.68370 -5.67920 -5.66883 -0.76466 -0.67944 -0.65100 -0.59416 -0.51871 -0.50735 -0.43271 -0.40018 -0.39122 -0.36435 -0.35543 -0.32872 -0.31346 -0.30455 -0.29352 -0.28526 -0.25770 -0.17401 0.00596 0.03057 0.09127 0.09471 0.11602 0.12462 0.13144 0.13751 0.16244 0.17351 0.17711 0.18734 0.19042 0.20339 0.22433 0.23211 0.26002 0.26843 0.30021 0.30217 0.30893 0.32401 0.34148 0.35413 0.38911 0.41071 0.42643 0.44055 0.46984 0.49384 0.53860 0.55838 0.65637 0.65914 0.70771 0.82681 0.88167 0.95480 0.97819 0.99071 1.01471 1.04765 1.05461 1.09749 1.10798 1.13537 1.16230 1.22945 1.32852 1.35100 5.16226 5.17065 5.21326 7.38060 22.46334 22.57267 22.61708 22.64160 22.65514 191.61521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S C C C C C H H H H H H H H H H 0.167407 -0.003045 -0.370201 -0.710779 -0.690385 -0.708992 0.222597 0.208289 0.226388 0.246842 0.256419 0.253806 0.254773 0.210513 0.217924 0.218444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S C C C C C 0.167407 0.219552 0.064477 -0.207518 -0.181807 -0.062111 0.00000 -8.85596609e-01 4.35147144e-01 -5.84998843e-02 7.83098975e+01 1.98478972e+00 7.16605804e+01 -2.41414538e-01 -9.32892840e-01 5.11273443e+01 -18.2474 -5.0445 -0.0027 -0.0017 -0.0015 9.7479 102.7228 184.2570 218.0684 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 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 102.6719 184.2438 218.0591 285.8730 415.7814 435.4542 495.6628 632.2080 687.3098 796.3132 850.1663 883.4792 926.4418 943.1559 1012.8186 1034.0985 1058.9732 1084.2019 1130.3737 1185.9060 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