Gaussian 09 GINC-KIMIK2022 CBGUSER 000171401 EM64L-G09RevD.01 24-Sep-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:5,6,3,4,2,1/E:(1,2)/rA:16SCCCCCHHHHHHHHHH/rB:s1;s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8342.inp" -scrdir="/scratch/" chk=000171401.chk nprocshared=4 mem=7500MB #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 000171401 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 3 3 3 4 4 5 5 5 6 6 6 2 4 3 5 6 4 7 8 9 10 11 12 13 14 15 16 1.824 1.8239 1.5478 1.5092 1.5066 1.5479 1.0996 1.096 1.095 1.0938 1.0966 1.0964 1.0956 1.0966 1.0962 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 5 2 2 2 4 4 7 1 1 1 3 3 9 2 2 2 11 11 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 4 3 5 6 5 6 6 4 7 8 7 8 8 3 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 75.626 89.3061 111.4016 111.3035 116.2699 114.8339 111.7318 92.5165 114.6704 115.2185 113.1816 114.3456 106.7521 89.3097 114.0573 115.3159 114.844 114.3291 108.2528 111.6278 110.5501 113.2906 107.1508 107.3046 106.5897 112.4503 110.7502 111.811 106.8155 107.4354 107.2955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 2 2 2 1 1 1 5 5 5 6 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 5 5 5 2 2 2 7 7 7 8 8 8 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 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 3 5 6 3 9 10 4 7 8 4 7 8 4 7 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 9 10 1 9 10 1 9 10 -25.1526 92.9251 -141.6465 25.1512 -91.899 141.8998 29.0526 -87.9345 147.5297 -84.5871 158.4258 33.89 142.303 25.3159 -99.2198 68.0912 -172.7379 -53.177 168.3994 -72.4298 47.1312 -57.0988 62.0721 -178.367 52.4124 171.8369 -68.5555 -47.1511 72.2733 -168.1191 177.6568 -62.9188 56.6888 -29.0555 87.2833 -146.6926 89.1942 -154.467 -28.4429 -148.2645 -31.9257 94.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 1813 LenP2D= 6605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.43D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00643 0.00679 0.03038 0.03557 0.04202 0.04736 0.05658 0.05711 0.05732 0.05807 0.05854 0.06041 0.07111 0.08012 0.09020 0.10146 0.10358 0.12023 0.13957 0.15921 0.16001 0.16016 0.16055 0.16135 0.17095 0.19762 0.22547 0.26820 0.27885 0.30643 0.33066 0.33839 0.34056 0.34079 0.34101 0.34112 0.34164 0.34187 0.34325 0.34460 0.35855 RFO step: Lambda=-1.82652049D-07. 1 2 3 0.00203978 0.00000262 0.00000000 0.00000278 0.00000186 0.00000186 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 3.72135 3.63401 2.96178 2.90098 2.89244 2.93444 2.08684 2.08830 2.08003 2.07819 2.08735 2.09621 2.08603 2.08481 2.09578 2.08922 1.30557 1.58051 1.92127 1.96438 1.97988 2.01815 1.96554 1.71987 1.92752 1.98348 1.93641 2.00143 1.89116 1.61853 1.92063 1.95740 1.99645 2.02301 1.92700 1.93690 1.92078 1.94229 1.88679 1.88267 1.89276 1.94114 1.91985 1.93893 1.89399 1.88803 1.88017 -0.21705 1.79501 -2.27991 0.21935 -1.82660 2.30426 0.26328 -1.76512 2.38863 -1.69564 2.55915 0.42971 2.27860 0.25021 -1.87923 1.17395 -3.02148 -0.92281 2.91533 -1.28010 0.81857 -1.03366 1.05409 -3.13041 0.90621 3.00507 -1.19792 -0.87708 1.22179 -2.98121 3.09051 -1.09381 0.98638 -0.27006 1.71051 -2.29966 1.75145 -2.55116 -0.27814 -2.38223 -0.40165 1.87137 0.00001 -0.00013 0.00008 -0.00004 0.00011 0.00006 0.00002 0.00001 0.00005 0.00003 0.00004 0.00004 0.00004 0.00002 0.00003 0.00003 0.00004 -0.00003 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00004 -0.00065 0.00000 -0.00038 0.00014 0.00045 0.00003 0.00017 0.00015 0.00013 0.00011 0.00012 0.00007 0.00012 0.00013 0.00008 0.00021 0.00005 0.00033 -0.00039 0.00032 -0.00027 -0.00001 -0.00007 0.00036 -0.00008 0.00042 -0.00017 -0.00039 0.00013 0.00044 0.00008 -0.00019 0.00000 -0.00032 0.00003 0.00030 0.00033 -0.00026 -0.00007 -0.00036 -0.00002 0.00031 0.00005 -0.00021 -0.00002 -0.00013 0.00057 0.00100 0.00094 -0.00061 -0.00057 -0.00053 -0.00078 -0.00136 -0.00106 -0.00123 -0.00180 -0.00151 -0.00126 -0.00184 -0.00154 -0.00039 -0.00050 -0.00054 -0.00003 -0.00014 -0.00018 -0.00012 -0.00023 -0.00027 0.00000 -0.00007 0.00001 0.00032 0.00024 0.00032 0.00012 0.00005 0.00013 0.00076 0.00128 0.00059 0.00129 0.00180 0.00112 0.00098 0.00149 0.00081 -0.00001 -0.00042 0.00033 -0.00010 0.00019 -0.00020 -0.00002 -0.00012 -0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00008 -0.00006 0.00000 0.00023 0.00003 0.00019 -0.00011 0.00015 -0.00012 -0.00010 0.00017 -0.00006 0.00004 -0.00013 -0.00021 0.00017 0.00033 0.00020 0.00027 -0.00031 -0.00019 -0.00017 0.00017 -0.00014 -0.00006 -0.00002 -0.00003 0.00009 -0.00009 -0.00022 -0.00002 0.00022 0.00003 0.00009 0.00141 0.00161 0.00155 -0.00138 -0.00123 -0.00135 -0.00171 -0.00163 -0.00183 -0.00196 -0.00188 -0.00208 -0.00184 -0.00176 -0.00197 -0.00001 -0.00001 -0.00003 0.00019 0.00018 0.00016 0.00006 0.00005 0.00003 0.00028 0.00035 0.00031 0.00037 0.00044 0.00040 0.00037 0.00044 0.00040 0.00172 0.00203 0.00128 0.00169 0.00201 0.00125 0.00166 0.00197 0.00122 -0.00005 -0.00107 0.00033 -0.00048 0.00033 0.00025 0.00001 0.00006 0.00013 0.00010 0.00011 0.00012 0.00010 0.00004 0.00008 0.00007 0.00045 0.00008 0.00052 -0.00050 0.00046 -0.00039 -0.00011 0.00010 0.00031 -0.00004 0.00030 -0.00038 -0.00022 0.00046 0.00064 0.00035 -0.00050 -0.00019 -0.00049 0.00020 0.00017 0.00027 -0.00028 -0.00011 -0.00027 -0.00011 0.00008 0.00004 0.00001 0.00001 -0.00003 0.00198 0.00261 0.00250 -0.00200 -0.00181 -0.00188 -0.00249 -0.00299 -0.00290 -0.00319 -0.00368 -0.00359 -0.00311 -0.00360 -0.00351 -0.00040 -0.00051 -0.00057 0.00016 0.00004 -0.00001 -0.00006 -0.00018 -0.00023 0.00028 0.00028 0.00032 0.00068 0.00068 0.00072 0.00049 0.00049 0.00053 0.00248 0.00331 0.00187 0.00298 0.00381 0.00237 0.00263 0.00346 0.00202 3.72130 3.63294 2.96210 2.90050 2.89276 2.93469 2.08685 2.08836 2.08017 2.07829 2.08746 2.09633 2.08613 2.08485 2.09586 2.08929 1.30602 1.58058 1.92179 1.96388 1.98034 2.01776 1.96543 1.71998 1.92783 1.98344 1.93672 2.00105 1.89094 1.61899 1.92127 1.95775 1.99595 2.02282 1.92651 1.93710 1.92094 1.94255 1.88651 1.88256 1.89249 1.94103 1.91993 1.93896 1.89401 1.88804 1.88014 -0.21506 1.79763 -2.27741 0.21735 -1.82841 2.30237 0.26079 -1.76811 2.38574 -1.69883 2.55546 0.42612 2.27550 0.24660 -1.88274 1.17355 -3.02200 -0.92337 2.91549 -1.28006 0.81856 -1.03372 1.05391 -3.13065 0.90649 3.00536 -1.19760 -0.87640 1.22247 -2.98049 3.09100 -1.09332 0.98691 -0.26759 1.71382 -2.29779 1.75443 -2.54735 -0.27577 -2.37960 -0.39819 1.87339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000029 0.007688 0.002040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.039219e-07 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 3 3 3 4 4 5 5 5 6 6 6 2 4 3 5 6 4 7 8 9 10 11 12 13 14 15 16 1.9693 1.923 1.5673 1.5351 1.5306 1.5528 1.1043 1.1051 1.1007 1.0997 1.1046 1.1093 1.1039 1.1032 1.109 1.1056 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 2 1 1 1 3 3 5 2 2 2 4 4 7 1 1 1 3 3 9 2 2 2 11 11 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 4 3 5 6 5 6 6 4 7 8 7 8 8 3 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 74.8036 90.5563 110.0809 112.5505 113.4388 115.6315 112.617 98.5415 110.4388 113.6448 110.9484 114.6733 108.3555 92.7349 110.0437 112.1509 114.3884 115.91 110.4091 110.9762 110.0524 111.2849 108.1052 107.8692 108.447 111.2189 109.9992 111.0923 108.5179 108.1759 107.7258 -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 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 4 4 4 2 2 2 1 1 1 5 5 5 6 6 6 1 1 1 3 3 3 6 6 6 1 1 1 3 3 3 5 5 5 2 2 2 7 7 7 8 8 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 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 3 5 6 3 9 10 4 7 8 4 7 8 4 7 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 9 10 1 9 10 1 9 -12.4359 102.8468 -130.6292 12.5676 -104.6565 132.0241 15.0847 -101.1339 136.8587 -97.1531 146.6282 24.6208 130.5544 14.3357 -107.6717 67.2623 -173.1183 -52.8729 167.036 -73.3446 46.9008 -59.2244 60.3951 -179.3595 51.9217 172.178 -68.6359 -50.253 70.0033 -170.8106 177.073 -62.6707 56.5154 -15.4736 98.0048 -131.7605 100.3508 -146.1708 -15.9362 -136.4915 -23.0131 -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 92.1185 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0.00038 -0.00029 -0.00029 0.00355 0.00244 0.00197 0.00020 -0.00104 -0.00343 0.00875 -0.01597 0.00045 0.01916 -0.02417 0.03687 -0.00511 -0.07273 0.04613 -0.04029 0.09074 0.03204 0.12444 -0.06641 -0.08226 0.05415 -0.05869 0.15168 -0.24805 -0.41315 0.03028 -0.23161 -0.13759 0.44723 0.25004 1.24783 -0.24197 -0.45923 1.19983 -1.18146 -1.02141 0.33848 0.32786 0.51834 0.11954 -0.14918 -0.03042 0.03101 0.34180 0.27481 -0.07523 -0.19322 -0.03016 0.12956 -0.18337 -0.11623 0.25215 0.69237 -0.56685 -0.92827 -0.08762 0.59057 -0.59576 0.53232 -0.17246 -1.41217 0.31613 0.85457 0.44897 -1.28187 -1.00180 -1.22986 0.65967 0.23693 -0.33132 0.24130 0.44785 0.04979 0.11574 -0.14842 -0.17632 -0.05712 0.02417 0.06271 -0.11811 0.04321 -0.03543 -0.00001 -0.00022 -0.00017 -0.00013 -0.00018 -0.00032 -0.00017 -0.00011 0.00007 0.00002 0.01932 0.06453 -0.08300 0.01113 0.07359 -0.04413 0.04313 -0.07130 0.09724 0.11766 0.02624 -0.11519 -0.14147 -0.04110 0.09022 -0.09044 -0.04288 0.00733 0.00177 0.05982 -0.00839 0.04995 -0.01369 -0.02891 0.00372 -0.01721 0.03733 0.00687 -0.02589 -0.05864 0.10307 -0.07218 0.01621 -0.03695 0.01951 0.01530 0.09521 0.01594 0.02684 -0.08513 0.00652 -0.05794 -0.07147 0.01933 0.03307 0.01735 -0.07409 0.01996 0.04450 -0.07221 -0.07428 -0.08824 0.01824 0.09370 -0.29680 0.20489 0.18560 -0.15633 0.48906 -0.02892 -0.32695 0.69092 -0.78803 0.20337 0.26423 0.53350 0.39090 -0.35002 -0.00522 0.00125 0.01785 0.01546 0.02184 -0.00027 -0.00625 0.00523 -0.00068 0.00249 -0.00004 -0.00021 0.00101 0.00088 -0.00024 0.00366 -0.00050 -0.00116 0.00023 0.00020 -0.00694 0.01530 -0.01218 0.00310 0.01376 -0.02572 0.01384 -0.05048 0.06536 0.06100 0.01158 -0.06264 -0.10725 -0.04310 0.06333 -0.11456 -0.04130 0.02774 0.05576 0.17825 -0.72603 0.29828 -0.24609 -0.18045 0.36551 0.16798 0.66798 0.53314 -0.17063 -1.23463 1.25777 -1.12889 0.11063 -0.09557 0.23869 0.25644 0.65527 -0.21367 -0.23404 -0.64414 0.49846 0.20555 -0.02843 0.61983 0.05288 -0.31064 -0.70099 0.46895 0.61971 -0.15771 -0.12242 -0.46224 -0.30156 -1.00743 0.36983 -0.09813 -1.07262 0.64402 -0.84915 -0.25467 0.69277 -1.31098 1.61402 -0.70950 -0.59463 -0.35284 -0.33988 0.05772 -0.00173 -0.01698 0.11815 0.04835 -0.08703 -0.01747 0.03789 -0.12190 0.06562 0.00927 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 0.74103 1.22737 0.97733 1.00881 1.06595 0.89040 1.78939 1.80703 1.80100 0.21280 0.20972 0.21093 0.57834 0.80954 0.72703 0.32052 0.78380 0.62351 1.17436 0.81402 0.71650 0.62994 0.87760 0.88546 0.81921 0.00162 0.09019 0.08089 1.17431 0.81419 0.72682 0.60461 0.83219 0.93995 0.88662 0.05570 0.23656 0.12616 1.17427 0.81426 0.72156 0.75480 0.91870 0.93171 0.81971 0.17860 0.26985 0.12990 1.17422 0.81426 0.72710 0.65684 0.92219 0.87720 0.92742 0.21382 0.13280 0.23207 1.17422 0.81424 0.72741 0.67070 0.89562 0.90823 0.92477 0.15001 0.20183 0.22406 0.51259 0.24390 0.51976 0.25360 0.51439 0.22377 0.51682 0.21513 0.51183 0.25568 0.51350 0.27457 0.51468 0.24577 0.51288 0.25071 0.51317 0.27536 0.51310 0.26503 0.4053 0.9274 -1.8077 2.0717 -43.2369 -45.9982 -47.9798 -0.8634 1.8981 1.2539 2.5014 -0.2599 -2.2415 -0.8634 1.8981 1.2539 4.6995 11.6157 -25.9063 3.2402 3.3920 -6.2203 7.2297 3.2560 -8.8445 -1.7184 -428.0228 -250.6289 -256.0169 -1.8861 14.8818 -11.8770 13.5599 19.8695 8.8831 -114.5366 -111.4033 -81.6932 2.8626 5.5660 -0.6614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.1185 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)/rA:16SCCCCCHHHHHHHHHH/rB:s1;s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.969256 0.000000 2.528704 1.567304 0.000000 1.923037 2.364467 1.552838 0.000000 2.882798 1.535133 2.593676 3.268291 0.000000 2.921059 1.530612 2.621962 3.615240 2.550813 0.000000 3.102315 2.210147 1.104310 2.203858 3.472856 2.654541 0.000000 3.454101 2.250983 1.105079 2.250595 2.699365 3.304575 1.791454 0.000000 2.522017 2.976265 2.243747 1.100707 3.402344 4.411427 3.091388 2.500893 0.000000 2.549951 3.249376 2.261216 1.099729 4.327471 4.257322 2.444651 2.966228 1.806985 0.000000 3.131255 2.188782 3.541879 4.034621 1.104579 2.813364 4.348617 3.784762 4.175051 5.069087 0.000000 3.879415 2.180567 2.956467 3.982425 1.109268 2.810336 3.694805 2.736484 4.114376 5.002054 1.792237 0.000000 3.000786 2.192140 2.766666 3.056788 1.103878 3.511924 3.819320 2.688097 2.829857 4.155903 1.785196 1.795536 0.000000 3.044345 2.186830 2.827923 3.666102 3.511198 1.103233 2.479430 3.686698 4.636308 4.033511 3.813517 3.831477 4.356933 0.000000 3.905386 2.175744 2.961908 4.262816 2.826580 1.109040 2.886269 3.330882 4.989643 4.918077 3.200168 2.632179 3.833989 1.795628 0.000000 3.194829 2.187005 3.568212 4.345412 2.793519 1.105566 3.718116 4.243998 5.065364 5.031163 2.602759 3.141222 3.810276 1.788947 1.788534 0.000000 3.6972457 2.4465180 2.2306436 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= 87 87 87 87 87 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 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= 1808 LenP2D= 6529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.70D-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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -594.019012233935 -594.063344771925 -0.044332537990 -594.190029252833 -0.126684480907 -594.193939327860 -0.003910075028 -594.198429985225 -0.004490657364 -594.198442848709 -0.000012863484 -594.198446775833 -0.000003927124 -594.198556503806 -0.000109727973 -594.198556619329 -0.000000115523 -594.198556617670 0.000000001659 -594.198556652702 -0.000000035032 -594.198556653500 -0.000000000798 -594.198556653515 -0.000000000015 -594.198556653521 -0.000000000006 -594.198556654 14 5.925792856975e+02 -2.033792783014e+03 5.306728694836e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8624669. IVT= 42870 IEndB= 42870 NGot= 983040000 MDV= 975327645 LenX= 975327645 LenY= 975319460 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. 1.59440442e-01 3.64851778e-01 -7.11200808e-01 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 -0.018217422 -0.021800958 0.061508240 0.025780284 -0.012808593 -0.019882946 -0.004615160 0.027219179 -0.010938654 -0.026410153 -0.004046304 -0.027254532 0.003337758 0.013468089 -0.003301726 0.012614663 -0.006806289 -0.005058457 0.001343233 -0.004850983 0.006028628 0.002001224 0.005968978 -0.005205829 0.002719616 0.004650133 0.001789031 -0.004961584 -0.003170703 0.002035171 0.001817639 -0.002342398 0.004625171 0.005191734 0.002532733 -0.006124202 -0.005870672 0.002131176 0.001592432 -0.003972653 -0.003892746 0.000016540 0.005476758 0.003557885 -0.005428302 0.003764735 0.000190802 0.005599435 0.061508240 0.013752342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.214713927376 -594.214737982124 -0.000024054748 -594.214737974968 0.000000007156 -594.214738091050 -0.000000116082 -594.214738095879 -0.000000004829 -594.214738098517 -0.000000002638 -594.214738098531 -0.000000000015 -594.214738098540 -0.000000000009 -594.214738098533 0.000000000007 -594.214738099 9 5.920154008898e+02 -2.012416016988e+03 5.203909622542e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623904. IVT= 42870 IEndB= 42870 NGot= 983040000 MDV= 975327645 LenX= 975327645 LenY= 975319460 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. (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 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 -88.057535 -9.943443 -9.920490 -9.905876 -9.888446 -9.888368 -7.658141 -5.680825 -5.678063 -5.666959 -0.772559 -0.679358 -0.622275 -0.604061 -0.554815 -0.461729 -0.419918 -0.404237 -0.395261 -0.368197 -0.354879 -0.345034 -0.316767 -0.304607 -0.297729 -0.271906 -0.242718 -0.176853 -0.029136 0.019103 0.087860 0.097960 0.107580 0.118124 0.133936 0.141704 0.153035 0.167333 0.175321 0.186155 0.190744 0.210290 0.226226 0.233222 0.252126 0.266075 0.288574 0.298567 0.316116 0.320089 0.333160 0.359866 0.386348 0.412299 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-0.61947 0.38369 0.55517 -0.15167 0.04481 0.43470 -0.26110 0.78299 0.52168 0.66136 -0.99196 0.38162 -0.70223 -0.02254 1.34588 -0.92522 1.51927 0.82332 -0.24411 -0.20570 0.44593 -0.19175 -0.00120 -0.01958 0.11592 0.04448 -0.07879 -0.00289 -0.11959 0.02578 0.06996 0.00809 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 0.74108 1.22731 0.97822 1.00869 1.07000 0.90286 1.78844 1.80969 1.79615 0.21335 0.20973 0.21229 0.55926 0.83744 0.65732 0.38604 0.89411 0.57849 1.17456 0.81402 0.72013 0.63957 0.84372 0.87076 0.77303 0.04367 0.08725 0.10358 1.17433 0.81422 0.72756 0.60440 0.82882 0.93778 0.88054 0.05773 0.21715 0.11990 1.17437 0.81428 0.72172 0.75630 0.89407 0.93637 0.78550 0.14880 0.30381 0.14165 1.17427 0.81427 0.72732 0.67216 0.91384 0.86782 0.92018 0.20748 0.13576 0.22724 1.17427 0.81428 0.72741 0.68359 0.88950 0.89861 0.91805 0.15756 0.19065 0.21965 0.51307 0.25893 0.51436 0.25594 0.51255 0.22690 0.51341 0.22585 0.50936 0.26258 0.50816 0.28662 0.51017 0.25298 0.50962 0.25548 0.50731 0.28518 0.50891 0.26867 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 0.129529 -0.070285 -0.362424 -0.676886 -0.660333 -0.673570 0.228003 0.229705 0.260552 0.260743 0.228057 0.205217 0.236857 0.234901 0.207511 0.222424 0.00000 2.06397418e-01 2.90115308e-01 -8.28628982e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5246 0.7374 -2.1062 2.2924 -42.9882 -46.0544 -48.4075 -0.6294 2.1784 0.8883 2.8285 -0.2377 -2.5908 -0.6294 2.1784 0.8883 7.3734 5.6601 -32.2284 3.2914 1.1307 -8.7462 9.1222 1.4645 -11.8712 -1.5341 -459.3477 -249.5748 -288.7637 -6.1730 21.2912 -15.4673 13.9803 27.1440 8.6732 -118.9237 -122.8731 -88.3755 3.3178 8.9032 -2.0787 0 -594.2147381 3.342E-9 6.989E-5 2.1029032,-0.1767078,-1.9261954,-0.4679253,1.6196189,0.6604365 C01 [X(C5H10S1)] 0.2063974 0.2901153 -0.828629 @ -0.000096553 0.000033636 -0.000118598 -0.000021769 0.000119154 0.000132973 -0.000017850 0.000086300 -0.000123016 0.000116229 -0.000201375 0.000230690 -0.000012564 -0.000124540 -0.000040163 0.000077289 -0.000067121 -0.000042373 0.000010164 -0.000016821 -0.000004174 -0.000017955 0.000018652 -0.000002041 -0.000032061 0.000040889 -0.000033521 -0.000047320 0.000007878 -0.000037368 0.000020699 0.000010625 0.000038415 0.000020724 0.000031496 -0.000011088 -0.000026883 0.000036264 0.000020239 -0.000013640 -0.000008681 -0.000014122 0.000023043 0.000032699 -0.000018422 0.000018446 0.000000945 0.000022572 92.1185 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)/rA:16SCCCCCHHHHHHHHHH/rB:s1;s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000171401 EM64L-G09RevD.01 24-Sep-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:5,6,3,4,2,1/E:(1,2)/rA:16SCCCCCHHHHHHHHHH/rB:s1;s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19724.inp" -scrdir="/scratch/" chk=000171401-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 000171401 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| 0.000273 0.000079 0.029503 0.010602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.484802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 305.7949044014 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:5,6,3,4,2,1/E:(1,2)/rA:16SCCCCCHHHHHHHHHH/rB:s1;s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 1.969256 0.000000 2.528704 1.567303 0.000000 1.923037 2.364466 1.552837 0.000000 2.882798 1.535134 2.593676 3.268291 0.000000 2.921060 1.530612 2.621962 3.615240 2.550813 0.000000 3.102315 2.210146 1.104310 2.203859 3.472856 2.654541 0.000000 3.454102 2.250982 1.105079 2.250595 2.699364 3.304576 1.791454 0.000000 2.522016 2.976264 2.243747 1.100707 3.402344 4.411427 3.091388 2.500893 0.000000 2.549951 3.249376 2.261215 1.099729 4.327470 4.257323 2.444651 2.966228 1.806986 0.000000 3.131255 2.188783 3.541880 4.034621 1.104580 2.813364 4.348617 3.784762 4.175051 5.069087 0.000000 3.879415 2.180568 2.956467 3.982425 1.109268 2.810336 3.694804 2.736483 4.114375 5.002054 1.792237 0.000000 3.000787 2.192141 2.766666 3.056788 1.103877 3.511925 3.819320 2.688097 2.829857 4.155903 1.785196 1.795535 0.000000 3.044345 2.186830 2.827923 3.666102 3.511198 1.103233 2.479430 3.686698 4.636308 4.033511 3.813517 3.831477 4.356933 0.000000 3.905387 2.175744 2.961908 4.262816 2.826580 1.109040 2.886268 3.330882 4.989643 4.918077 3.200168 2.632179 3.833989 1.795629 0.000000 3.194829 2.187005 3.568211 4.345412 2.793519 1.105565 3.718116 4.243998 5.065363 5.031163 2.602760 3.141223 3.810277 1.788947 1.788535 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:5,6,3,4,2,1/E:(1,2)/rA:16SCCCCCHHHHHHHHHH/rB:s1;s2;s1s3;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 3.6972453 2.4465177 2.2306434 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= 6529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.70D-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= 87 87 87 87 87 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -594.042353592974 -594.076034110150 -0.033680517176 -594.198151776705 -0.122117666555 -594.205834636588 -0.007682859883 -594.214659323641 -0.008824687053 -594.214698936225 -0.000039612584 -594.214710642749 -0.000011706524 -594.214711439737 -0.000000796987 -594.214718137829 -0.000006698092 -594.214718300880 -0.000000163051 -594.214718295184 0.000000005696 -594.214718306183 -0.000000010999 -594.214718306456 -0.000000000274 -594.214718306504 -0.000000000047 -594.214718306508 -0.000000000004 -594.214718306510 -0.000000000003 -594.214718307 16 5.920155310796e+02 -2.012416373024e+03 5.203912192369e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8624052. 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=8618653. 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= 9.15D+01 4.71D+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= 1.28D+01 8.25D-01. 48 vectors produced by pass 2 Test12= 3.29D-15 1.96D-09 XBig12= 7.02D-02 3.82D-02. 48 vectors produced by pass 3 Test12= 3.29D-15 1.96D-09 XBig12= 2.33D-05 7.09D-04. 20 vectors produced by pass 4 Test12= 3.29D-15 1.96D-09 XBig12= 7.85D-10 4.48D-06. 3 vectors produced by pass 5 Test12= 3.29D-15 1.96D-09 XBig12= 2.10D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 215 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.587 0.585 68.918 0.196 -1.377 57.625 130.389 8.081 129.147 -0.639 -5.923 87.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT242.400S 2017-09-24T19:54:49.000+02:00 -88.05752 -9.94344 -9.92048 -9.90588 -9.88845 -9.88837 -7.65812 -5.68081 -5.67805 -5.66694 -0.77255 -0.67936 -0.62228 -0.60406 -0.55481 -0.46173 -0.41991 -0.40423 -0.39526 -0.36820 -0.35488 -0.34503 -0.31677 -0.30460 -0.29773 -0.27190 -0.24271 -0.17684 -0.02913 0.01911 0.08786 0.09796 0.10759 0.11812 0.13394 0.14171 0.15303 0.16733 0.17532 0.18615 0.19074 0.21029 0.22623 0.23322 0.25213 0.26608 0.28858 0.29857 0.31612 0.32009 0.33316 0.35987 0.38634 0.41230 0.41785 0.43593 0.47426 0.50104 0.52236 0.56232 0.63769 0.65481 0.67411 0.87559 0.87987 0.93806 0.95204 0.95581 1.02093 1.05116 1.09519 1.10056 1.12150 1.13821 1.17293 1.21475 1.26457 1.34567 5.16304 5.17302 5.21351 7.39754 22.46315 22.54116 22.63590 22.64114 22.65598 191.62926 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 0.129477 -0.070231 -0.362386 -0.676819 -0.660361 -0.673620 0.227987 0.229696 0.260525 0.260724 0.228060 0.205215 0.236857 0.234911 0.207524 0.222440 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S C C C C C 0.129477 -0.070231 0.095297 -0.155569 0.009771 -0.008745 0.00000 3.78101753e-01 8.00920955e-01 -1.69981269e-01 7.85872045e+01 5.84663104e-01 6.89178121e+01 1.95626222e-01 -1.37747543e+00 5.76249925e+01 -25.5763 -20.4769 -14.9674 0.0011 0.0038 0.0038 79.4687 208.9832 251.5350 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 79.3134 208.9398 251.5237 257.9693 313.6491 347.3939 371.0136 505.3857 536.6134 659.5877 762.3395 851.4669 914.0314 938.5632 957.9651 987.2674 995.6708 1049.9605 1118.3564 1183.8501 1211.0477 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