Gaussian 09 GINC-KIMIK2075 CBGUSER 000078538 EM64L-G09RevD.01 13-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 200.1701999999999 0 1 AuxInfo=1/0/N:13,14,11,9,10,8,5,6,7,12,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26SOOO1C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1;;s2s6;s5s6;s5;s7s9;s1;s3s4s6;s11;s2;s8;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20014.inp" -scrdir="/scratch/" chk=000078538.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078538 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 6 6 6 7 8 9 9 10 11 11 11 13 13 13 14 14 14 5 11 7 14 12 26 12 8 9 7 8 12 10 15 10 16 17 13 18 19 20 21 22 23 24 25 1.7822 1.8062 1.3626 1.426 1.3605 0.9811 1.2343 1.395 1.3949 1.3949 1.3949 1.4563 1.3947 1.0875 1.3948 1.0874 1.0845 1.517 1.095 1.0941 1.0954 1.0954 1.0952 1.0953 1.0951 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 7 12 1 1 8 7 7 8 2 2 6 5 5 6 5 5 10 7 7 9 1 1 1 13 13 18 3 3 4 11 11 11 20 20 21 2 2 2 23 23 24 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 14 26 8 9 9 8 12 12 6 10 10 6 15 15 10 16 16 9 17 17 13 18 19 18 19 19 4 6 6 20 21 22 21 22 22 23 24 25 24 25 25 99.6128 117.0164 111.8504 120.0156 119.9828 120.0016 120.0067 120.8433 119.15 120.8944 119.1047 120.0009 119.9862 119.6765 120.3373 120.0041 120.9741 119.0218 120.0006 124.1893 115.8102 110.5656 109.4047 110.3872 109.6146 108.7271 108.0982 122.2532 112.4057 125.3411 111.5614 111.5629 109.9033 108.5627 107.558 107.5261 111.664 107.0699 111.6688 106.7911 112.4605 106.7874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 14 14 7 7 7 26 26 1 1 9 9 1 1 8 8 8 8 12 12 7 7 12 12 7 7 8 8 2 2 6 6 5 5 16 16 1 1 1 18 18 18 19 19 19 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 11 11 11 7 7 14 14 14 12 12 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 8 9 13 18 19 6 10 23 24 25 4 6 6 15 6 15 10 16 10 16 2 10 2 10 5 15 5 15 3 4 3 4 9 17 9 17 7 17 7 17 20 21 22 20 21 22 20 21 22 -59.9962 119.9969 -179.9995 -59.1827 59.6514 -179.9992 -0.0301 -63.4323 -179.9924 63.4494 -0.0519 -179.9885 179.9887 -0.043 -0.0044 179.9639 -179.9878 -0.0173 0.0053 179.9757 179.9649 -0.0039 -0.025 -179.9937 0.0036 -179.9644 179.9937 0.0256 149.9312 -30.0031 -30.0588 150.007 -179.9645 0.0399 0.0048 -179.9908 -0.0056 179.9904 -179.9765 0.0194 -60.9682 60.6468 179.8199 178.34 -60.0451 59.128 60.3686 -178.0165 -58.8434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 156 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5717 LenP2D= 18797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.92D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00180 0.00292 0.00539 0.01324 0.01865 0.01899 0.01986 0.02109 0.02150 0.02157 0.02162 0.02169 0.02173 0.02221 0.02223 0.04875 0.05183 0.05575 0.05744 0.06535 0.10014 0.10353 0.10779 0.13513 0.14380 0.14799 0.15923 0.16003 0.16006 0.16010 0.16042 0.16091 0.16144 0.16539 0.19147 0.20574 0.22347 0.22808 0.23777 0.24426 0.24938 0.25038 0.25152 0.25614 0.27421 0.30185 0.30761 0.34137 0.34194 0.34198 0.34208 0.34225 0.34257 0.34322 0.34431 0.34813 0.35130 0.35236 0.36509 0.38262 0.40615 0.42927 0.43082 0.45959 0.46606 0.47295 0.48222 0.48985 0.51490 0.59240 0.89021 RFO step: Lambda=-3.77139378D-08. 1 2 0.00061937 0.00000033 0.00000028 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.48313 3.61525 2.62304 2.77551 2.68231 1.87910 2.36602 2.66188 2.67242 2.71407 2.68446 2.81016 2.68484 2.06468 2.66206 2.06915 2.06590 2.89956 2.08387 2.08406 2.08724 2.08757 2.08947 2.09166 2.07679 2.09138 1.74058 2.06589 1.87551 2.10665 2.09662 2.07923 2.07022 2.13053 2.08236 2.05153 2.14670 2.08495 2.12413 2.09919 2.05979 2.10342 2.08577 2.09399 2.10430 2.10087 2.07800 1.89989 1.87531 1.87386 1.95397 1.95158 1.90594 2.09560 1.94003 2.24756 1.94109 1.94259 1.91970 1.88842 1.88567 1.88444 1.94245 1.82317 1.94227 1.91756 1.91898 1.91735 -1.34739 1.83422 3.10710 -1.05674 0.99149 -3.13772 0.00492 -1.07866 3.13626 1.06833 0.01139 -3.12933 -3.11557 0.01350 -0.01361 3.11547 3.10564 -0.03338 0.00344 -3.13558 -3.14146 -0.00088 0.01330 -3.12931 0.01227 -3.11708 3.14107 0.01172 -3.10413 0.03843 0.05071 -3.08991 3.13155 -0.00566 -0.00897 3.13700 0.00776 -3.13815 -3.13641 0.00085 -1.05364 1.05346 3.14121 -3.12425 -1.01715 1.07061 1.01373 3.12083 -1.07460 -0.00005 0.00000 -0.00004 -0.00004 0.00007 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 0.00006 -0.00009 -0.00010 0.00014 -0.00003 0.00000 0.00005 0.00005 -0.00001 0.00004 -0.00004 0.00004 0.00000 0.00001 0.00001 0.00000 -0.00010 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00006 -0.00002 0.00003 0.00011 -0.00014 -0.00004 -0.00003 0.00007 0.00011 -0.00006 -0.00004 0.00013 -0.00002 -0.00011 0.00003 0.00003 -0.00006 0.00006 0.00013 -0.00019 0.00021 -0.00003 -0.00012 0.00001 -0.00001 -0.00006 -0.00009 0.00006 0.00003 0.00008 0.00008 -0.00003 -0.00002 -0.00003 -0.00009 0.00003 -0.00001 0.00000 -0.00008 0.00013 -0.00008 0.00019 0.00027 -0.00043 -0.00031 -0.00046 -0.00021 -0.00035 0.00016 0.00025 0.00035 -0.00007 -0.00021 -0.00004 -0.00006 -0.00011 -0.00014 -0.00004 0.00001 0.00004 0.00008 -0.00014 0.00000 -0.00008 0.00006 0.00009 0.00012 0.00004 0.00006 -0.00178 -0.00194 -0.00172 -0.00188 0.00007 0.00014 -0.00007 -0.00001 0.00006 0.00000 0.00001 -0.00005 -0.00015 -0.00007 -0.00015 -0.00026 -0.00017 -0.00025 -0.00018 -0.00009 -0.00017 -0.00007 -0.00001 -0.00004 -0.00003 0.00008 0.00002 0.00001 -0.00003 0.00002 0.00005 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00008 -0.00005 0.00007 -0.00004 -0.00003 0.00003 0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00006 -0.00003 -0.00002 0.00000 -0.00001 -0.00006 0.00010 0.00007 0.00001 -0.00008 -0.00003 0.00003 -0.00005 -0.00004 -0.00007 -0.00005 -0.00004 -0.00001 0.00052 0.00048 0.00042 0.00009 0.00011 -0.00007 0.00002 0.00001 0.00010 0.00012 0.00008 0.00004 0.00000 0.00010 0.00008 0.00003 0.00001 -0.00007 -0.00016 0.00000 -0.00008 0.00046 0.00048 0.00038 0.00040 -0.00005 -0.00012 -0.00003 -0.00010 -0.00003 0.00003 0.00001 0.00008 -0.00013 -0.00012 -0.00011 -0.00011 -0.00009 -0.00008 -0.00010 -0.00009 -0.00008 -0.00029 0.00005 -0.00012 -0.00013 0.00022 -0.00002 0.00001 0.00001 0.00007 0.00005 0.00005 -0.00007 0.00003 0.00001 0.00000 0.00001 0.00002 -0.00011 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00015 -0.00007 0.00010 0.00007 -0.00017 -0.00001 -0.00002 0.00003 0.00014 -0.00006 -0.00008 0.00013 0.00001 -0.00014 0.00008 0.00002 -0.00009 0.00005 0.00010 -0.00015 0.00019 -0.00003 -0.00009 -0.00001 0.00000 -0.00006 -0.00013 0.00007 0.00006 0.00008 0.00014 -0.00006 -0.00004 -0.00003 -0.00010 -0.00004 0.00009 0.00007 -0.00007 0.00005 -0.00011 0.00023 0.00022 -0.00047 -0.00039 -0.00052 -0.00024 -0.00037 0.00067 0.00072 0.00077 0.00003 -0.00010 -0.00011 -0.00005 -0.00010 -0.00004 0.00009 0.00009 0.00008 0.00008 -0.00004 0.00008 -0.00005 0.00007 0.00002 -0.00004 0.00003 -0.00003 -0.00132 -0.00147 -0.00134 -0.00148 0.00002 0.00002 -0.00011 -0.00011 0.00002 0.00003 0.00002 0.00003 -0.00028 -0.00018 -0.00026 -0.00036 -0.00026 -0.00034 -0.00028 -0.00018 -0.00026 3.48284 3.61531 2.62292 2.77538 2.68253 1.87908 2.36602 2.66190 2.67250 2.71411 2.68451 2.81009 2.68487 2.06470 2.66206 2.06916 2.06591 2.89945 2.08389 2.08407 2.08723 2.08759 2.08949 2.09165 2.07683 2.09138 1.74059 2.06604 1.87544 2.10675 2.09669 2.07906 2.07021 2.13051 2.08239 2.05167 2.14664 2.08488 2.12426 2.09920 2.05965 2.10350 2.08579 2.09390 2.10436 2.10097 2.07785 1.90008 1.87527 1.87377 1.95396 1.95158 1.90588 2.09548 1.94010 2.24761 1.94117 1.94273 1.91964 1.88839 1.88564 1.88434 1.94242 1.82326 1.94234 1.91749 1.91903 1.91725 -1.34717 1.83445 3.10664 -1.05713 0.99097 -3.13796 0.00455 -1.07799 3.13698 1.06909 0.01142 -3.12943 -3.11568 0.01346 -0.01371 3.11543 3.10573 -0.03329 0.00352 -3.13549 -3.14150 -0.00079 0.01324 -3.12924 0.01229 -3.11712 3.14110 0.01169 -3.10546 0.03696 0.04937 -3.09139 3.13158 -0.00564 -0.00908 3.13689 0.00779 -3.13813 -3.13639 0.00088 -1.05393 1.05328 3.14095 -3.12461 -1.01741 1.07027 1.01345 3.12065 -1.07486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000013 0.003299 0.000619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.804338e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 6 6 6 7 8 9 9 10 11 11 11 13 13 13 14 14 14 5 11 7 14 12 26 12 8 9 7 8 12 10 15 10 16 17 13 18 19 20 21 22 23 24 25 1.8432 1.9131 1.3881 1.4687 1.4194 0.9944 1.252 1.4086 1.4142 1.4362 1.4206 1.4871 1.4208 1.0926 1.4087 1.0949 1.0932 1.5344 1.1027 1.1028 1.1045 1.1047 1.1057 1.1069 1.099 1.1067 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 7 12 1 1 8 7 7 8 2 2 6 5 5 6 5 5 10 7 7 9 1 1 1 13 13 18 3 3 4 11 11 11 20 20 21 2 2 2 23 23 24 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 14 26 8 9 9 8 12 12 6 10 10 6 15 15 10 16 16 9 17 17 13 18 19 18 19 19 4 6 6 20 21 22 21 22 22 23 24 25 24 25 25 99.7281 118.367 107.4589 120.7023 120.1274 119.1312 118.615 122.0704 119.3103 117.5439 122.9971 119.459 121.7038 120.2749 118.0176 120.5173 119.5057 119.9768 120.5678 120.3711 119.0607 108.8555 107.4471 107.3643 111.954 111.8172 109.2022 120.0693 111.1553 128.7754 111.2165 111.3023 109.9907 108.1987 108.041 107.9706 111.2943 104.4601 111.284 109.8681 109.9494 109.8563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 5 5 5 14 14 7 7 7 26 26 1 1 9 9 1 1 8 8 8 8 12 12 7 7 12 12 7 7 8 8 2 2 6 6 5 5 16 16 1 1 1 18 18 18 19 19 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 5 5 11 11 11 7 7 14 14 14 12 12 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 8 9 13 18 19 6 10 23 24 25 4 6 6 15 6 15 10 16 10 16 2 10 2 10 5 15 5 15 3 4 3 4 9 17 9 17 7 17 7 17 20 21 22 20 21 22 20 21 -77.1998 105.0933 178.024 -60.5468 56.8082 -179.7781 0.2819 -61.8027 179.6944 61.2107 0.6529 -179.2972 -178.5091 0.7737 -0.7797 178.5032 177.9401 -1.9124 0.1973 -179.6553 -179.9925 -0.0503 0.7618 -179.2961 0.7028 -178.5956 179.9699 0.6714 -177.8537 2.2018 2.9056 -177.0389 179.4248 -0.3241 -0.5141 179.737 0.4448 -179.803 -179.7033 0.0488 -60.3693 60.3587 179.9782 -179.0062 -58.2782 61.3413 58.0822 178.8102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1701999999999 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0.00169 -0.02346 -0.00771 -0.08528 -0.01277 0.00434 0.01662 -0.01384 -0.00572 0.00634 0.03861 -0.01739 0.02378 0.00072 -0.02267 0.05326 -0.11866 -0.35921 0.78693 1.04448 -0.22483 -0.16784 0.17185 -0.01854 0.18200 -0.02726 0.31894 0.13933 0.11525 0.78720 0.12316 -0.24348 0.02311 -0.31362 -0.15185 0.22774 0.10849 0.05160 0.10576 -0.20839 -0.01379 0.09592 0.16579 0.49522 -0.40781 0.26142 0.11232 0.06484 0.25274 0.24018 -0.19135 0.07840 0.00975 0.21023 -0.03826 -0.18239 0.23357 0.06992 0.20025 -0.25140 -0.18685 -0.53805 -0.06622 -0.32741 -0.21641 0.11089 -0.09122 0.12376 -0.17225 -0.07915 0.00647 -0.02712 0.17618 -0.01445 -0.06778 -0.11495 0.01717 0.27434 -0.11524 0.31563 -0.50742 -0.56851 0.71468 1.05939 0.17702 0.76513 0.02789 -0.35367 0.00925 0.26500 -0.42097 1.09928 0.17770 -0.45979 -0.27511 0.26647 -0.38025 -0.05206 -0.40344 0.24427 -0.46658 -0.40629 -0.48368 0.34832 0.04586 -0.01589 0.03151 -0.16825 0.02251 -0.19577 -0.37145 0.00112 0.00722 0.00088 0.00977 -0.02477 -0.02918 0.05662 0.00914 0.02110 -0.06970 0.04197 -0.00515 -0.02742 -0.02509 -0.02048 -0.01191 -0.00752 -0.00262 -0.00533 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74100 1.22742 0.97693 1.00845 1.06700 0.87013 1.79077 1.80794 1.79916 0.21196 0.20919 0.21095 0.60535 0.82518 0.70828 0.31384 0.79312 0.59263 1.13223 0.85941 0.94328 0.88203 1.04638 1.12871 1.29171 0.21027 0.25984 0.44925 1.13227 0.85947 0.94922 0.87117 1.23089 1.02256 1.22761 0.45209 0.21993 0.45485 1.13251 0.85917 0.97538 0.85222 1.04535 1.28928 1.05299 0.24974 0.43163 0.33004 1.17430 0.81399 0.73856 0.61808 0.86710 0.93970 0.82157 -0.00276 0.01422 0.24160 1.17418 0.81389 0.75293 0.39005 0.92901 0.89948 0.84795 -0.14331 -0.07251 0.22839 1.17436 0.81380 0.77689 0.29217 0.78540 0.97496 0.81312 0.00202 -0.02448 0.17378 1.17436 0.81388 0.75493 0.53411 0.91855 0.95718 0.75163 -0.00630 0.15014 0.19846 1.17439 0.81396 0.75591 0.53886 0.92662 0.94437 0.74717 0.03766 0.14462 0.21338 1.17426 0.81408 0.74945 0.49985 0.92702 0.93292 0.80770 0.04737 0.11746 0.28043 1.17424 0.81425 0.72149 0.73806 0.89871 0.92302 0.86566 0.10178 0.23360 0.16497 1.17451 0.81383 0.80480 0.20496 0.83807 0.87751 0.77678 0.14319 0.15228 0.12943 1.17420 0.81437 0.72450 0.67129 0.85972 0.93493 0.93410 0.10296 0.21829 0.22543 1.17427 0.81429 0.74901 0.68076 0.93402 0.76460 0.97169 0.21374 0.08598 0.17674 0.51398 0.20260 0.51761 0.22167 0.51845 0.22351 0.51436 0.21779 0.51668 0.22945 0.51221 0.25767 0.51274 0.25698 0.51288 0.26230 0.51617 0.25909 0.51542 0.22563 0.51638 0.26063 0.47700 0.13915 0.4343 1.5870 0.6926 1.7852 -87.8139 -74.0456 -93.5671 -12.4354 8.5819 3.6105 -2.6717 11.0966 -8.4249 -12.4354 8.5819 3.6105 -76.3459 -41.1218 13.6801 -56.7368 18.2237 13.7732 -30.7046 -4.9045 -5.0194 -13.4599 -3579.3835 -952.1481 -263.9397 -176.5462 103.7006 38.2784 45.4786 35.3236 5.1328 -774.0904 -674.9934 -251.5383 44.7935 32.2958 -6.9168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1701999999999 AuxInfo=1/0/N:13,14,11,9,10,8,5,6,7,12,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26SOOO1C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1;;s2s6;s5s6;s5;s7s9;s1;s3s4s6;s11;s2;s8;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.079363 0.000000 5.227552 4.267442 0.000000 6.535281 2.740569 2.315870 0.000000 1.843192 4.236651 4.102766 4.929268 0.000000 4.169959 2.415197 2.397850 2.472059 2.470895 0.000000 4.692128 1.388054 3.752548 3.043609 2.849380 1.436222 0.000000 2.834218 3.707871 2.696880 3.701739 1.408607 1.420557 2.456611 0.000000 2.830888 3.744382 4.996048 5.223635 1.414186 2.843766 2.457369 2.433841 0.000000 4.148737 2.468445 4.859271 4.456540 2.451042 2.467455 1.420755 2.815303 1.408703 0.000000 1.913110 6.702087 5.489664 6.947297 2.872110 4.765084 5.386184 3.512476 3.811248 4.980223 0.000000 5.334196 2.867874 1.419419 1.252042 3.817164 1.487074 2.557761 2.509511 4.330307 3.845602 5.755844 0.000000 2.812774 8.222983 6.709921 8.361205 4.252328 6.227145 6.892584 4.909143 5.175108 6.429935 1.534384 7.146118 0.000000 6.932942 1.468736 5.735223 4.102935 5.129939 3.761116 2.453795 4.910399 4.270056 2.861397 7.600139 4.336275 9.110272 0.000000 2.970611 4.572985 2.266410 3.932904 2.174788 2.160988 3.438649 1.092583 3.428984 3.907633 3.455649 2.682448 4.679380 5.872252 0.000000 2.949450 4.636884 6.054843 6.305393 2.173499 3.938710 3.448196 3.425252 1.094947 2.173644 3.957905 5.425167 5.142305 4.913575 4.334298 0.000000 4.992744 2.738353 5.858694 5.165279 3.433640 3.463219 2.187301 3.908373 2.162333 1.093226 5.814415 4.739629 7.221656 2.526480 5.000710 2.486822 0.000000 2.478120 6.486480 5.909149 7.067572 3.009412 4.857113 5.225858 3.799216 3.576077 4.671943 1.102739 5.955927 2.198985 7.230491 4.004455 3.594716 5.372922 0.000000 2.477014 6.413992 4.671217 6.280093 2.972539 4.331276 5.170724 3.143327 4.090770 5.059979 1.102839 5.095768 2.197356 7.460296 2.863977 4.499233 5.992822 1.797853 0.000000 3.001548 8.597841 6.618614 8.469322 4.562799 6.435322 7.259285 5.054895 5.659532 6.913962 2.191103 7.228514 1.104518 9.586786 4.623387 5.717845 7.781338 3.117308 2.547138 0.000000 3.002795 8.654932 7.541862 9.068948 4.588751 6.801433 7.301373 5.487179 5.303381 6.639230 2.192317 7.858575 1.104696 9.413072 5.403088 5.042286 7.319531 2.551745 3.117105 1.789541 0.000000 3.811047 8.773590 7.163127 8.824652 5.046074 6.820585 7.499944 5.585373 5.928803 7.099080 2.176443 7.646641 1.105698 9.663839 5.318373 5.920290 7.872209 2.551553 2.551048 1.788567 1.787913 0.000000 6.916876 2.136138 6.205930 4.749959 5.178511 4.132226 2.786906 5.137780 4.193419 2.856574 7.391682 4.861179 8.888177 1.106860 6.141821 4.702826 2.333610 6.874106 7.316125 9.478402 9.146454 9.365506 0.000000 7.933974 2.042321 6.133823 4.187354 6.107759 4.457078 3.316088 5.731300 5.334818 3.929788 8.552792 4.715972 10.076254 1.098988 6.615200 6.009195 3.620702 8.198751 8.330313 10.529621 10.429641 10.595362 1.805473 0.000000 6.902484 2.135895 6.211892 4.721339 5.176799 4.127101 2.782570 5.131398 4.192740 2.852047 7.811957 4.851117 9.276354 1.106709 6.128379 4.703955 2.327636 7.480731 7.788170 9.721306 9.480805 9.927512 1.812688 1.805219 0.000000 6.196025 4.776127 0.994378 2.348994 5.094800 3.245994 4.497435 3.687424 5.949687 5.708065 6.394791 1.962259 7.563507 6.232581 3.225909 7.019661 6.660176 6.824180 5.517064 7.422750 8.437733 7.958661 6.763644 6.477140 6.762586 0.000000 0.9675233 0.3245217 0.2575179 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 31704 LenC2= 5680 LenP2D= 18505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.51D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1010.82059884977 -1010.80881698503 0.011781864744 -1010.98502413166 -0.176207146635 -1010.41982303293 0.565201098736 -1011.06538925974 -0.645566226811 -1011.11433749306 -0.048948233320 -1011.11632028693 -0.001982793870 -1011.11640880870 -0.000088521774 -1011.11644115184 -0.000032343137 -1011.11644249379 -0.000001341953 -1011.11638986307 0.000052630727 -1011.11639002173 -0.000000158665 -1011.11638996540 0.000000056329 -1011.11639019539 -0.000000229989 -1011.11639022165 -0.000000026263 -1011.11639022210 -0.000000000445 -1011.11639022215 -0.000000000049 -1011.11639022216 -0.000000000009 -1011.11639022 18 1.008222616391e+03 -4.330739058732e+03 1.335553273186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70883643e-01 6.24386023e-01 2.72485861e-01 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 16 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015459566 0.016768232 -0.030936954 -0.016324942 -0.024072410 0.001148853 0.022937944 -0.015931075 -0.021257675 -0.026367125 -0.009833013 0.016542212 0.000615008 -0.001320978 0.001906799 0.004211431 -0.014125495 -0.002776477 -0.006170502 0.022485262 0.004916753 0.006266337 0.001140415 -0.003066298 -0.000491279 0.007052691 -0.000822446 0.016492106 0.015551299 -0.004068810 0.007981636 -0.013930851 0.024173244 -0.005748277 0.010820029 0.006523068 0.006694983 -0.000287991 -0.000072350 -0.020578068 0.008479750 0.003194421 -0.001304002 -0.004520986 -0.002031288 0.004882243 0.002875826 -0.000128172 -0.006451766 0.001244079 0.001014119 -0.003509413 0.002740851 0.004616069 -0.005044352 -0.005123208 -0.000204851 0.002263915 -0.002227646 -0.005453388 0.003246161 0.005347824 -0.000915247 0.001910001 -0.003323571 0.005390349 0.005251221 0.006559978 0.002978477 -0.003755411 -0.005487588 0.000661692 0.004005174 0.007137892 -0.004455001 -0.006472588 -0.008019314 0.003122899 0.030936954 0.010304816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1011.13485626584 -1011.13488213904 -0.000025873206 -1011.13488187612 0.000000262927 -1011.13488232955 -0.000000453438 -1011.13488243303 -0.000000103476 -1011.13488245097 -0.000000017943 -1011.13488245126 -0.000000000284 -1011.13488245138 -0.000000000120 -1011.13488245136 0.000000000015 -1011.13488245 9 1.007130430443e+03 -4.282920564156e+03 1.312413078781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.076198 -18.806081 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0.464195 0.484981 0.506486 0.512293 0.534536 0.555359 0.570775 0.590116 0.604376 0.622864 0.650051 0.663710 0.668642 0.692023 0.718797 0.732451 0.784272 0.793037 0.802692 0.806149 0.825822 0.847182 0.864496 0.870723 0.892538 0.930139 0.950193 0.962592 0.974597 1.017115 1.031088 1.038689 1.053756 1.069043 1.083424 1.100344 1.107912 1.120173 1.126900 1.162041 1.196498 1.264429 1.291381 1.343420 1.461248 1.594483 1.729910 1.792036 5.152813 5.186780 5.259254 7.451245 22.252952 22.479314 22.506019 22.513427 22.566813 22.577246 22.627590 22.670845 22.684337 22.772920 41.465982 41.545877 41.558892 191.699893 121.096201 29.115762 29.116457 29.116867 15.957108 15.956185 15.958107 15.955529 15.953729 15.954820 15.958515 15.954123 15.953684 15.957539 18.392833 17.452727 17.460240 17.473576 2.490977 2.548350 2.859349 1.564919 1.721015 1.605650 1.612806 1.667229 1.917111 1.702839 1.514125 1.535784 1.868623 1.498702 1.748294 1.465057 1.179443 1.362370 1.167317 1.342928 1.954448 1.413804 1.399856 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5.217436 5.378850 13.881474 13.836953 13.884490 29.750853 57.410165 57.404805 57.393261 57.405174 57.404713 57.403259 57.379965 57.397380 57.395676 57.383286 105.853464 105.841162 105.842128 495.236031 1.007130430443D+03 PT2058.600S 2017-06-13T09:44:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O C C C C C C C C C C H H H H H H H H H H H H 0.240726 -0.203120 -0.420049 -0.218304 -0.226357 0.179938 0.217987 -0.246947 -0.296941 -0.350521 -0.635792 0.084631 -0.659794 -0.565105 0.283423 0.260721 0.258042 0.267851 0.253873 0.230110 0.230284 0.224817 0.224744 0.258948 0.222986 0.383851 0.00000 -9.98877 -9.95996 -9.93816 -9.93600 -9.92778 -9.92650 -9.92279 -9.92253 -9.89563 -7.67717 -5.70070 -5.69600 -5.68569 -1.00552 -0.98595 -0.92391 -0.79824 -0.73371 -0.71178 -0.69595 -0.66030 -0.61856 -0.60413 -0.56294 -0.54595 -0.51331 -0.49137 -0.45429 -0.44256 -0.42552 -0.41719 -0.40842 -0.40703 -0.39725 -0.39158 -0.38184 -0.37808 -0.35430 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19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74105 1.22735 0.97790 1.00811 1.07042 0.88735 1.78932 1.81054 1.79528 0.21248 0.20923 0.21199 0.58150 0.85240 0.65186 0.33474 0.89944 0.56463 1.13235 0.85930 0.94996 0.89970 1.03046 1.11736 1.27818 0.22171 0.27834 0.45166 1.13237 0.85939 0.95169 0.89555 1.18499 0.98627 1.27099 0.42258 0.22868 0.52453 1.13255 0.85912 0.97884 0.85539 1.04999 1.30387 1.01545 0.21387 0.43964 0.37229 1.17439 0.81404 0.73485 0.63807 0.84461 0.92346 0.81219 0.01577 0.02566 0.24038 1.17428 0.81395 0.74824 0.45428 0.91097 0.87755 0.83846 -0.13411 -0.07644 0.23558 1.17447 0.81385 0.77576 0.35589 0.77258 0.95650 0.79317 -0.00471 -0.02275 0.17719 1.17442 0.81389 0.75651 0.56730 0.90321 0.96113 0.73502 -0.01645 0.15761 0.20501 1.17445 0.81399 0.75831 0.54762 0.91806 0.93802 0.73721 0.01942 0.12905 0.21203 1.17431 0.81413 0.74825 0.51401 0.91286 0.92019 0.80892 0.04181 0.12103 0.28167 1.17439 0.81425 0.72227 0.75063 0.88046 0.92990 0.80727 0.10189 0.25532 0.15543 1.17464 0.81385 0.80309 0.25082 0.85005 0.85397 0.73452 0.10153 0.13672 0.17754 1.17423 0.81441 0.72447 0.67997 0.85230 0.93012 0.92738 0.10464 0.21387 0.22565 1.17435 0.81430 0.74936 0.69089 0.91752 0.75913 0.95866 0.20297 0.09423 0.17814 0.50867 0.18788 0.51318 0.22920 0.51488 0.23795 0.51128 0.22950 0.51147 0.22685 0.50834 0.26067 0.50868 0.26248 0.50818 0.26864 0.51133 0.26582 0.51187 0.23023 0.51128 0.26451 0.47316 0.14500 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O C C C C C C C C C C H H H H H H H H H H H H 0.174415 -0.219035 -0.457023 -0.221016 -0.223423 0.157242 0.208056 -0.257663 -0.248168 -0.337160 -0.591806 0.103276 -0.647052 -0.539567 0.303454 0.257617 0.247164 0.259222 0.261676 0.230983 0.228836 0.223186 0.222846 0.257895 0.224210 0.381834 0.00000 2.45797774e-01 9.07815331e-01 7.23649346e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6248 2.3074 1.8393 3.0162 -88.7354 -75.0014 -91.9494 -12.1123 5.0064 2.4219 -3.5067 10.2273 -6.7206 -12.1123 5.0064 2.4219 -51.9220 -28.5304 28.3177 -56.6685 32.2907 35.1670 -32.4657 -5.6954 7.1301 -6.2914 -3837.2669 -975.3561 -267.3881 -207.6639 56.1995 44.7957 -0.5404 14.6249 -27.0493 -823.2361 -712.1894 -252.0740 12.4888 4.6981 -0.2640 0 -1011.1348825 8.495E-9 2.407E-5 -2.6071385,7.6037531,-4.9966146,-9.0052095,3.7221655,1.8005921 C01 [X(C10H12O3S1)] 0.2457978 0.9078153 0.7236493 @ -0.000052400 -0.000000902 0.000013368 0.000034695 0.000064075 -0.000011762 0.000022797 -0.000070230 0.000007811 -0.000006134 -0.000014438 0.000014326 0.000087958 -0.000030306 -0.000024921 -0.000005810 -0.000033522 0.000006479 -0.000062084 -0.000017660 0.000018599 0.000004163 0.000027112 0.000004210 -0.000017564 0.000004910 -0.000002077 -0.000002560 0.000001474 -0.000006449 0.000028808 -0.000001551 -0.000013457 -0.000021526 0.000086764 0.000002742 -0.000034055 -0.000000049 -0.000000510 0.000028943 -0.000039169 -0.000011164 -0.000005676 -0.000007889 0.000010489 -0.000000692 0.000002321 -0.000011180 0.000009566 0.000010445 -0.000012855 -0.000000787 0.000002560 0.000004059 -0.000005310 -0.000002005 0.000006167 0.000003339 -0.000005823 0.000006872 0.000011760 -0.000004585 -0.000001519 0.000002459 0.000003251 0.000009590 0.000002558 0.000005819 -0.000009820 -0.000010416 0.000013817 -0.000002077 -0.000009057 0.000003396 -0.000011105 -0.000002974 0.000002185 0.000014185 200.1701999999999 AuxInfo=1/0/N:13,14,11,9,10,8,5,6,7,12,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26SOOO1C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1;;s2s6;s5s6;s5;s7s9;s1;s3s4s6;s11;s2;s8;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000078538 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1701999999999 0 1 AuxInfo=1/0/N:13,14,11,9,10,8,5,6,7,12,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26SOOO1C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1;;s2s6;s5s6;s5;s7s9;s1;s3s4s6;s11;s2;s8;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20739.inp" -scrdir="/scratch/" chk=000078538-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078538 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000092 0.000025 0.039533 0.012869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.234489e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.2421406335 172 396 172 56 56 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1701999999999 AuxInfo=1/0/N:13,14,11,9,10,8,5,6,7,12,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26SOOO1C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1;;s2s6;s5s6;s5;s7s9;s1;s3s4s6;s11;s2;s8;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.079363 0.000000 5.227552 4.267442 0.000000 6.535281 2.740569 2.315871 0.000000 1.843192 4.236651 4.102766 4.929268 0.000000 4.169959 2.415197 2.397851 2.472059 2.470895 0.000000 4.692129 1.388054 3.752548 3.043609 2.849381 1.436221 0.000000 2.834218 3.707872 2.696880 3.701739 1.408606 1.420557 2.456611 0.000000 2.830888 3.744382 4.996049 5.223635 1.414187 2.843766 2.457370 2.433841 0.000000 4.148736 2.468445 4.859272 4.456541 2.451042 2.467455 1.420756 2.815304 1.408703 0.000000 1.913110 6.702087 5.489664 6.947297 2.872110 4.765085 5.386184 3.512476 3.811248 4.980223 0.000000 5.334196 2.867874 1.419420 1.252043 3.817163 1.487074 2.557760 2.509511 4.330307 3.845602 5.755844 0.000000 2.812773 8.222984 6.709921 8.361206 4.252328 6.227145 6.892585 4.909143 5.175109 6.429935 1.534384 7.146119 0.000000 6.932942 1.468736 5.735223 4.102934 5.129939 3.761116 2.453795 4.910399 4.270056 2.861397 7.600139 4.336275 9.110272 0.000000 2.970611 4.572985 2.266410 3.932905 2.174788 2.160989 3.438650 1.092584 3.428985 3.907634 3.455650 2.682448 4.679381 5.872252 0.000000 2.949450 4.636884 6.054844 6.305394 2.173500 3.938710 3.448197 3.425252 1.094948 2.173644 3.957906 5.425167 5.142305 4.913575 4.334299 0.000000 4.992745 2.738353 5.858695 5.165279 3.433641 3.463219 2.187302 3.908373 2.162333 1.093226 5.814415 4.739629 7.221657 2.526480 5.000711 2.486822 0.000000 2.478120 6.486480 5.909149 7.067572 3.009412 4.857113 5.225858 3.799216 3.576077 4.671943 1.102738 5.955927 2.198985 7.230491 4.004456 3.594717 5.372923 0.000000 2.477013 6.413992 4.671216 6.280093 2.972538 4.331275 5.170723 3.143327 4.090770 5.059979 1.102840 5.095768 2.197357 7.460296 2.863976 4.499233 5.992822 1.797852 0.000000 3.001548 8.597841 6.618614 8.469322 4.562798 6.435321 7.259285 5.054894 5.659532 6.913961 2.191103 7.228513 1.104518 9.586786 4.623386 5.717845 7.781338 3.117307 2.547138 0.000000 3.002795 8.654932 7.541862 9.068949 4.588751 6.801433 7.301374 5.487179 5.303382 6.639230 2.192317 7.858575 1.104696 9.413072 5.403089 5.042286 7.319531 2.551745 3.117106 1.789541 0.000000 3.811047 8.773590 7.163127 8.824652 5.046074 6.820585 7.499944 5.585373 5.928804 7.099080 2.176443 7.646641 1.105699 9.663839 5.318374 5.920291 7.872209 2.551553 2.551048 1.788567 1.787914 0.000000 6.916877 2.136139 6.205931 4.749959 5.178512 4.132226 2.786906 5.137780 4.193419 2.856574 7.391682 4.861180 8.888177 1.106860 6.141822 4.702826 2.333609 6.874106 7.316125 9.478402 9.146454 9.365506 0.000000 7.933973 2.042320 6.133823 4.187354 6.107759 4.457078 3.316087 5.731300 5.334818 3.929788 8.552792 4.715972 10.076254 1.098988 6.615200 6.009195 3.620701 8.198751 8.330312 10.529621 10.429641 10.595361 1.805473 0.000000 6.902484 2.135895 6.211892 4.721339 5.176799 4.127100 2.782569 5.131398 4.192740 2.852047 7.811957 4.851117 9.276353 1.106709 6.128379 4.703955 2.327635 7.480731 7.788169 9.721305 9.480805 9.927511 1.812688 1.805219 0.000000 6.196024 4.776127 0.994379 2.348995 5.094800 3.245994 4.497435 3.687424 5.949687 5.708066 6.394791 1.962260 7.563508 6.232581 3.225909 7.019661 6.660177 6.824180 5.517064 7.422750 8.437734 7.958661 6.763645 6.477140 6.762587 0.000000 C10H12O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1701999999999 AuxInfo=1/0/N:13,14,11,9,10,8,5,6,7,12,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26SOOO1C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1;;s2s6;s5s6;s5;s7s9;s1;s3s4s6;s11;s2;s8;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9675232 0.3245217 0.2575179 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= 6328 NPrTT= 31704 LenC2= 5680 LenP2D= 18505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.51D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1010.85003657291 -1010.81471038905 0.035326183867 -1011.01007232533 -0.195361936287 -1010.92449779912 0.085574526211 -1011.11283127687 -0.188333477745 -1011.13278868358 -0.019957406716 -1011.13463151573 -0.001842832146 -1011.13501060415 -0.000379088419 -1011.13502681344 -0.000016209297 -1011.13502916960 -0.000002356160 -1011.13492184977 0.000107319830 -1011.13492201159 -0.000000161822 -1011.13492186728 0.000000144319 -1011.13492209569 -0.000000228411 -1011.13492211424 -0.000000018556 -1011.13492211469 -0.000000000449 -1011.13492211475 -0.000000000055 -1011.13492211476 -0.000000000015 -1011.13492211 18 1.007130207500e+03 -4.282919989720e+03 1.312412719471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281460. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.02D-15 1.23D-09 XBig12= 3.91D+02 1.04D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 2.10D+02 3.20D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 1.10D+00 1.38D-01. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 7.97D-04 3.11D-03. 57 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 1.41D-07 4.07D-05. 10 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 1.56D-11 5.06D-07. 2 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 2.97D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.913 -4.793 144.535 3.323 1.490 81.198 362.731 -0.472 274.313 21.786 4.395 135.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1023S 2017-06-13T09:49:01.000+02:00 -88.07621 -18.80608 -18.79936 -18.75672 -10.03244 -9.98878 -9.95996 -9.93817 -9.93600 -9.92778 -9.92650 -9.92280 -9.92253 -9.89563 -7.67718 -5.70070 -5.69600 -5.68570 -1.00552 -0.98595 -0.92392 -0.79824 -0.73371 -0.71178 -0.69595 -0.66030 -0.61856 -0.60413 -0.56294 -0.54595 -0.51331 -0.49137 -0.45429 -0.44256 -0.42552 -0.41719 -0.40843 -0.40703 -0.39725 -0.39158 -0.38184 -0.37808 -0.35431 -0.34154 -0.33783 -0.33405 -0.31708 -0.31370 -0.29838 -0.29202 -0.27179 -0.26564 -0.24512 -0.21958 -0.21092 -0.19016 -0.08895 -0.04848 -0.00559 0.01660 0.03096 0.03230 0.04796 0.08260 0.09346 0.10098 0.10571 0.11341 0.13770 0.14425 0.15368 0.15439 0.16100 0.16935 0.17429 0.18060 0.18395 0.19078 0.20126 0.20773 0.22158 0.23475 0.24753 0.25639 0.26432 0.26917 0.27529 0.28202 0.28358 0.29610 0.29735 0.30686 0.31448 0.32357 0.34001 0.35866 0.36892 0.37488 0.38059 0.39122 0.39911 0.41248 0.41408 0.42473 0.43784 0.45917 0.46419 0.48496 0.50648 0.51229 0.53453 0.55535 0.57077 0.59011 0.60437 0.62288 0.65004 0.66371 0.66864 0.69203 0.71879 0.73245 0.78427 0.79303 0.80269 0.80615 0.82582 0.84718 0.86449 0.87072 0.89254 0.93013 0.95018 0.96259 0.97460 1.01711 1.03108 1.03869 1.05376 1.06904 1.08342 1.10032 1.10792 1.12015 1.12691 1.16204 1.19649 1.26443 1.29138 1.34342 1.46124 1.59447 1.72991 1.79204 5.15281 5.18678 5.25926 7.45124 22.25295 22.47931 22.50602 22.51343 22.56681 22.57724 22.62759 22.67084 22.68433 22.77291 41.46598 41.54587 41.55889 191.69989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O C C C C C C C C C C H H H H H H H H H H H H 0.174424 -0.219025 -0.457015 -0.221002 -0.223474 0.157179 0.208068 -0.257650 -0.248131 -0.337177 -0.591811 0.103257 -0.647076 -0.539582 0.303469 0.257608 0.247193 0.259224 0.261684 0.230988 0.228847 0.223194 0.222855 0.257899 0.224214 0.381840 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O C C C C C C C C C C 0.174424 -0.219025 -0.075175 -0.221002 -0.223474 0.157179 0.208068 0.045819 0.009478 -0.089984 -0.070903 0.103257 0.035953 0.165386 0.00000 -2.43538218e-01 -9.53247778e-01 6.63446336e-01 2.04913371e+02 -4.79303341e+00 1.44535209e+02 3.32278177e+00 1.48990619e+00 8.11980469e+01 -0.0001 0.0017 0.0018 3.2355 6.7804 9.2998 21.1621 24.4278 52.4111 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8886 24.4032 52.3924 54.3841 104.8908 114.4615 158.2570 183.1543 185.7642 237.3015 244.2016 256.6233 316.3688 339.4011 367.1157 372.8578 410.4758 430.1140 537.3797 554.6575 582.8910 610.6680 618.3908 627.5353 695.0934 716.0693 768.1686 784.8883 822.0495 829.6036 942.7986 964.1315 972.5907 978.7580 993.2219 1028.0458 1066.9836 1096.1851 1108.8239 1123.6809 1146.4937 1169.2450 1233.7006 1237.4178 1264.7457 1271.3417 1294.4418 1360.4698 1386.3727 1395.4464 1433.9463 1459.6535 1464.5406 1470.2702 1472.6773 1479.2889 1483.4792 1566.3207 1590.6585 1651.0584 2966.4936 2985.4629 3022.4185 3058.9904 3077.9573 3080.3364 3106.2533 3136.1676 3148.2805 3174.3314 3182.5495 3534.1745 4.6309 9.6645 2.1044 2.9307 3.7174 4.1179 8.2504 4.3438 4.7254 1.1130 1.1602 3.8411 4.8130 5.5965 5.9163 7.8535 7.7043 3.1417 2.9323 4.0998 1.3292 5.1701 4.4785 7.0727 5.1571 5.3703 4.1247 1.1113 1.5648 7.5514 1.4417 1.3595 7.3681 5.5985 1.7921 1.1899 2.2958 2.0615 1.2591 2.0751 1.4984 1.3480 1.2533 3.7186 1.4641 1.2541 2.0691 4.7603 6.3934 1.2056 1.2177 1.0924 1.2673 1.0394 1.0552 1.7418 1.0491 8.1243 6.6447 8.7048 1.0328 1.0354 1.0574 1.1044 1.1027 1.0988 1.1070 1.0996 1.0891 1.0945 1.0924 1.0642 0.0012 0.0034 0.0034 0.0051 0.0241 0.0318 0.1217 0.0859 0.0961 0.0369 0.0408 0.1490 0.2838 0.3798 0.4698 0.6433 0.7648 0.3424 0.4989 0.7431 0.2661 1.1360 1.0090 1.6410 1.4680 1.6224 1.4340 0.4034 0.6230 3.0621 0.7550 0.7445 4.1065 3.1599 1.0416 0.7410 1.5399 1.4595 0.9121 1.5438 1.1604 1.0858 1.1239 3.3548 1.3799 1.1943 2.0426 5.1912 7.2401 1.3832 1.4753 1.3713 1.6016 1.3238 1.3483 2.2458 1.3603 11.7434 9.9056 13.9808 5.3547 5.4370 5.6912 6.0886 6.1552 6.1425 6.2931 6.3723 6.3603 6.4978 6.5192 7.8313 0.8454 1.6599 0.6692 0.4508 3.8063 3.9488 1.4962 2.9709 0.7307 0.0924 0.0539 0.9103 0.4836 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