Gaussian 09 GINC-KIMIK2025 CBGUSER 000249155 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1588999999999 0 1 AuxInfo=1/0/N:14,10,11,8,9,13,12,7,6,5,3,4,2,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.1,12.1/rA:26SOO1O1OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s6;s6;s7s8;s7s9;s2;s5s12;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26915.inp" -scrdir="/scratch/" chk=000249155.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000249155 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 16 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 15.9949146 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 1 1 2 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 14 2 3 4 6 12 13 26 8 9 10 11 14 10 15 11 16 17 18 13 19 20 21 22 23 24 25 1.6967 1.4406 1.4428 1.7097 1.4415 1.4312 0.9816 1.4012 1.4012 1.4067 1.4069 1.4907 1.3936 1.0968 1.3936 1.0965 1.0889 1.0889 1.5312 1.1082 1.107 1.1073 1.1066 1.0995 1.0994 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 2 2 2 3 3 4 1 13 1 1 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 2 2 2 13 13 19 5 5 5 12 12 21 7 7 7 23 23 24 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 6 4 6 6 12 26 8 9 9 11 14 14 10 15 15 11 16 16 8 17 17 9 18 18 13 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 105.8624 105.1813 99.277 120.0963 111.7538 112.0288 116.4412 109.9813 120.0695 120.0928 119.8376 119.5266 120.2624 120.2077 120.2024 120.0188 119.7774 120.1984 120.0328 119.7673 120.1158 120.0309 119.8533 120.119 120.0168 119.8642 104.7608 108.8644 108.9897 111.5258 112.1891 110.2966 111.0044 109.5289 102.9299 110.891 112.003 110.2061 112.6016 112.6779 110.6628 106.8355 106.8521 106.8503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3 4 6 2 2 3 3 4 4 1 1 1 26 26 26 1 1 9 9 1 1 8 8 11 11 14 14 10 10 14 14 10 10 10 11 11 11 6 6 15 15 6 6 16 16 2 2 2 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 2 2 2 6 6 6 6 6 6 12 12 12 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 8 9 8 9 8 9 13 19 20 12 21 22 10 15 10 15 11 16 11 16 8 17 8 17 9 18 9 18 23 24 25 23 24 25 7 17 7 17 7 18 7 18 5 21 22 5 21 22 5 21 22 71.5058 -56.6104 -172.5936 -91.1483 88.9056 20.1588 -159.7873 158.2216 -21.7245 175.4445 -65.1488 55.1992 -61.7077 61.0761 178.2983 179.9234 -0.5183 -0.1303 179.4279 -179.9305 0.5144 0.1233 -179.4318 0.0385 -179.9326 -179.3013 0.7276 -0.0456 179.9326 179.2946 -0.7272 -149.6428 -28.7152 90.8454 31.0219 151.9495 -88.4899 0.0494 -179.9794 -179.5099 0.4613 -0.0353 179.9864 179.5209 -0.4573 96.1371 -25.8561 -149.4277 -21.4669 -143.4601 92.9683 -145.7712 92.2355 -31.336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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= 5700 LenP2D= 18567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.41D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00652 0.00889 0.01213 0.01342 0.01550 0.01555 0.01888 0.02022 0.02072 0.02083 0.02110 0.02114 0.02131 0.02148 0.05104 0.05689 0.05821 0.06024 0.07156 0.07330 0.10494 0.10909 0.12258 0.13087 0.13457 0.13767 0.15569 0.15953 0.15997 0.15999 0.16000 0.16000 0.16002 0.16025 0.17132 0.19705 0.21030 0.21856 0.22000 0.22459 0.23431 0.24426 0.24537 0.24995 0.24999 0.26917 0.29610 0.32475 0.32853 0.32939 0.33056 0.33163 0.33430 0.33547 0.33745 0.33790 0.34046 0.34070 0.34918 0.34942 0.38596 0.41165 0.41830 0.42878 0.44897 0.44956 0.45789 0.46979 0.51139 0.67699 0.99728 RFO step: Lambda=-3.71618632D-07. 1 2 3 0.00230698 0.00000390 0.00000000 0.00000221 0.00000043 0.00000043 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 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.54262 3.06024 3.06392 3.53244 2.81055 2.76346 1.87384 2.65253 2.65264 2.68451 2.68556 2.86629 2.66785 2.06837 2.66714 2.06810 2.07058 2.07068 2.89908 2.09003 2.09183 2.09717 2.08510 2.08555 2.08533 2.09239 1.90078 1.86972 1.68749 2.10278 1.92357 1.93227 1.97071 1.87819 2.05965 2.06196 2.16133 2.07315 2.10501 2.10497 2.04996 2.10676 2.12620 2.04986 2.10775 2.12535 2.11592 2.08669 2.08057 2.11607 2.08633 2.08079 1.81445 1.91717 1.92207 1.93282 1.94328 1.93091 1.95625 1.94555 1.84423 1.90765 1.90616 1.90222 1.94842 1.94825 1.93163 1.88815 1.87168 1.87225 1.29440 -1.00603 -2.99788 -1.62923 1.53492 0.34308 -2.77595 2.71348 -0.40555 -3.13456 -1.06572 1.06517 -0.93566 1.20901 -3.01016 -3.12040 -0.00297 -0.00276 3.11467 3.11968 0.00073 0.00207 -3.11688 0.01268 -3.12689 -3.11759 0.02603 -0.01342 3.12758 3.11686 -0.02533 -2.61387 -0.49811 1.58591 0.53925 2.65501 -1.54416 -0.00480 3.13477 -3.12195 0.01763 0.00621 -3.13479 3.12492 -0.01608 1.14275 -1.02321 -3.10284 -0.91532 -3.08128 1.12228 -3.07150 1.04573 -1.03390 0.00022 -0.00004 -0.00015 0.00002 0.00011 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00015 0.00004 -0.00003 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00006 -0.00004 -0.00003 0.00004 0.00001 -0.00003 0.00006 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00003 -0.00003 0.00004 0.00000 -0.00001 -0.00004 0.00003 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 0.00006 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00046 -0.00001 -0.00005 -0.00013 0.00025 0.00003 0.00021 0.00002 0.00002 -0.00004 -0.00004 -0.00001 -0.00012 0.00001 -0.00013 0.00001 0.00000 0.00000 -0.00042 0.00009 -0.00004 0.00002 0.00003 -0.00007 -0.00007 -0.00004 -0.00021 0.00008 0.00002 -0.00014 0.00018 0.00009 -0.00001 0.00006 0.00012 0.00003 -0.00015 -0.00005 0.00003 0.00002 0.00007 -0.00011 0.00003 0.00009 -0.00008 0.00000 0.00003 0.00001 -0.00004 0.00002 0.00003 -0.00004 -0.00003 -0.00046 0.00041 -0.00027 0.00040 -0.00006 0.00030 -0.00049 0.00019 0.00024 -0.00031 0.00005 -0.00007 -0.00006 -0.00011 0.00013 0.00006 0.00007 -0.00019 0.00008 -0.00005 -0.00084 -0.00069 -0.00101 -0.00086 -0.00096 -0.00080 0.00127 0.00072 0.00061 0.00243 0.00260 0.00252 0.00031 0.00019 0.00014 0.00003 -0.00029 -0.00019 -0.00013 -0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00004 0.00004 0.00005 0.00005 -0.00004 0.00003 0.00000 -0.00005 0.00002 -0.00001 -0.00006 -0.00008 0.00006 0.00004 0.00004 0.00004 -0.00007 -0.00006 -0.00047 -0.00022 -0.00025 0.00021 0.00046 0.00043 0.00020 0.00044 0.00042 0.00064 -0.00003 -0.00014 0.00005 0.00024 0.00006 -0.00007 0.00003 0.00007 0.00003 0.00006 0.00008 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00030 0.00011 -0.00012 -0.00004 0.00013 0.00002 0.00002 0.00002 -0.00008 0.00040 -0.00018 -0.00008 -0.00003 -0.00005 -0.00019 0.00006 0.00001 0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00002 -0.00005 0.00004 0.00000 0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00023 0.00008 -0.00046 0.00003 0.00019 -0.00007 -0.00026 -0.00005 0.00029 0.00029 -0.00001 -0.00025 -0.00002 -0.00002 -0.00004 0.00006 0.00002 0.00002 0.00032 0.00017 0.00019 -0.00171 -0.00174 -0.00188 -0.00191 -0.00206 -0.00208 0.00346 0.00366 0.00333 -0.00001 0.00013 -0.00003 -0.00043 0.00014 -0.00040 0.00016 0.00047 0.00008 0.00044 0.00005 -0.00004 -0.00017 0.00001 -0.00012 0.00008 0.00013 0.00003 0.00009 -0.00003 0.00000 -0.00001 0.00001 0.00005 0.00004 0.00019 0.00032 -0.00038 -0.00025 -0.00027 -0.00032 0.00012 0.00007 0.00014 0.00019 0.00033 -0.00010 -0.00005 0.00009 -0.00017 -0.00012 0.00002 0.00110 -0.00004 -0.00019 -0.00008 0.00050 0.00008 0.00014 0.00005 0.00009 -0.00001 0.00002 0.00007 -0.00010 0.00004 -0.00010 0.00002 0.00001 0.00001 -0.00072 0.00021 -0.00016 -0.00002 0.00017 -0.00005 -0.00005 -0.00002 -0.00028 0.00047 -0.00016 -0.00021 0.00015 0.00004 -0.00020 0.00012 0.00012 0.00005 -0.00018 -0.00009 0.00004 0.00005 0.00009 -0.00015 0.00007 0.00008 -0.00005 -0.00003 0.00005 0.00001 -0.00006 0.00004 0.00003 -0.00008 0.00021 -0.00038 -0.00005 -0.00024 0.00060 -0.00013 0.00004 -0.00055 0.00048 0.00052 -0.00032 -0.00020 -0.00009 -0.00009 -0.00015 0.00019 0.00008 0.00009 0.00012 0.00025 0.00014 -0.00255 -0.00242 -0.00289 -0.00277 -0.00302 -0.00289 0.00473 0.00439 0.00394 0.00243 0.00273 0.00249 -0.00012 0.00033 -0.00026 0.00019 0.00018 -0.00011 0.00031 0.00002 -0.00007 -0.00018 -0.00003 -0.00015 0.00012 0.00017 0.00009 0.00014 -0.00007 0.00003 -0.00001 -0.00004 0.00007 0.00003 0.00013 0.00024 -0.00033 -0.00021 -0.00023 -0.00028 0.00006 0.00001 -0.00033 -0.00004 0.00008 0.00011 0.00040 0.00052 0.00003 0.00032 0.00045 3.54372 3.06019 3.06373 3.53236 2.81105 2.76354 1.87398 2.65258 2.65273 2.68450 2.68558 2.86636 2.66775 2.06841 2.66704 2.06812 2.07059 2.07069 2.89837 2.09024 2.09167 2.09716 2.08527 2.08550 2.08528 2.09237 1.90049 1.87019 1.68733 2.10256 1.92372 1.93231 1.97050 1.87831 2.05977 2.06201 2.16116 2.07306 2.10505 2.10502 2.05005 2.10661 2.12627 2.04994 2.10770 2.12531 2.11597 2.08670 2.08051 2.11611 2.08636 2.08071 1.81466 1.91680 1.92202 1.93258 1.94387 1.93078 1.95629 1.94501 1.84472 1.90817 1.90584 1.90202 1.94832 1.94817 1.93149 1.88833 1.87176 1.87234 1.29452 -1.00577 -2.99774 -1.63178 1.53250 0.34019 -2.77871 2.71046 -0.40844 -3.12983 -1.06133 1.06911 -0.93323 1.21174 -3.00767 -3.12053 -0.00264 -0.00302 3.11486 3.11985 0.00062 0.00238 -3.11686 0.01262 -3.12707 -3.11762 0.02588 -0.01329 3.12775 3.11694 -0.02519 -2.61395 -0.49808 1.58590 0.53921 2.65508 -1.54413 -0.00468 3.13502 -3.12227 0.01742 0.00598 -3.13507 3.12497 -0.01607 1.14241 -1.02325 -3.10276 -0.91521 -3.08088 1.12280 -3.07147 1.04605 -1.03345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000036 0.009567 0.002307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.580235e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 14 2 3 4 6 12 13 26 8 9 10 11 14 10 15 11 16 17 18 13 19 20 21 22 23 24 25 1.8747 1.6194 1.6214 1.8693 1.4873 1.4624 0.9916 1.4037 1.4037 1.4206 1.4211 1.5168 1.4118 1.0945 1.4114 1.0944 1.0957 1.0958 1.5341 1.106 1.1069 1.1098 1.1034 1.1036 1.1035 1.1072 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 A43 A44 2 2 2 3 3 4 1 13 1 1 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 2 2 2 13 13 19 5 5 5 12 12 21 7 7 7 23 23 24 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 6 4 6 6 12 26 8 9 9 11 14 14 10 15 15 11 16 16 8 17 17 9 18 18 13 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 108.9066 107.127 96.6862 120.4803 110.2125 110.711 112.9131 107.6124 118.0093 118.1418 123.8353 118.7826 120.6083 120.6059 117.454 120.7087 121.8223 117.4483 120.7653 121.7733 121.2334 119.5585 119.208 121.242 119.5378 119.2202 103.9602 109.8459 110.1264 110.7422 111.3415 110.6333 112.0849 111.4719 105.6668 109.3 109.215 108.9891 111.636 111.6268 110.6745 108.183 107.2394 107.2719 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 4 6 2 2 3 3 4 4 1 1 1 26 26 26 1 1 9 9 1 1 8 8 11 11 14 14 10 10 14 14 10 10 10 11 11 11 6 6 15 15 6 6 16 16 2 2 2 19 19 19 20 20 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 2 2 2 6 6 6 6 6 6 12 12 12 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 12 12 12 8 9 8 9 8 9 13 19 20 12 21 22 10 15 10 15 11 16 11 16 8 17 8 17 9 18 9 18 23 24 25 23 24 25 7 17 7 17 7 18 7 18 5 21 22 5 21 22 5 21 74.1638 -57.6411 -171.7658 -93.3481 87.9447 19.6571 -159.05 155.4709 -23.2363 -179.5971 -61.0613 61.0299 -53.6092 69.2711 -172.4695 -178.7858 -0.1703 -0.1583 178.4573 178.7443 0.0417 0.1184 -178.5842 0.7268 -179.1574 -178.6246 1.4912 -0.7687 179.1972 178.5827 -1.4514 -149.7638 -28.5396 90.8658 30.8968 152.121 -88.4737 -0.2752 179.6093 -178.8743 1.0102 0.356 -179.61 179.0446 -0.9214 65.4745 -58.6258 -177.7797 -52.444 -176.5443 64.3019 -175.9839 59.9158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1588999999999 AuxInfo=1/0/N:14,10,11,8,9,13,12,7,6,5,3,4,2,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.1,12.1/rA:26SOO1O1OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s6;s6;s7s8;s7s9;s2;s5s12;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.696652 0.000000 1.440626 2.508026 0.000000 1.442832 2.498504 2.498359 0.000000 4.710765 3.153030 4.883360 5.373316 0.000000 1.709697 2.595562 2.612309 2.618260 5.597806 0.000000 4.514065 5.071236 5.222342 5.229541 7.679421 2.804369 0.000000 2.699489 3.400966 2.981898 3.871908 5.995809 1.401234 2.426620 0.000000 2.699812 3.377817 3.871039 2.994807 6.369582 1.401248 2.426721 2.425033 0.000000 3.994937 4.582142 4.364119 5.018161 7.047920 2.422889 1.406750 1.393628 2.799513 0.000000 3.995077 4.564929 5.015229 4.375374 7.369296 2.422806 1.406874 2.799409 1.393574 2.430837 0.000000 2.671081 1.441514 3.149126 3.000902 2.442100 3.958058 6.504649 4.779030 4.672924 6.006466 5.922175 0.000000 3.959541 2.355261 4.496407 4.344782 1.431191 4.894097 7.082922 5.592870 5.455199 6.656180 6.540671 1.531193 0.000000 6.004693 6.492613 6.675420 6.682608 8.940353 4.295009 1.490698 3.791969 3.791582 2.512922 2.512340 7.925055 8.389650 0.000000 2.856185 3.497217 2.604273 4.198005 5.752963 2.168870 3.419807 1.096751 3.419771 2.159450 3.896136 4.727378 5.576928 4.670872 0.000000 2.856907 3.457100 4.201728 2.622875 6.429932 2.168858 3.419645 3.419667 1.096540 3.896030 2.159119 4.534385 5.328235 4.669992 4.326475 0.000000 4.853198 5.380307 4.984043 5.975757 7.578359 3.408587 2.167465 2.153765 3.888416 1.088905 3.419314 6.770188 7.360954 2.724908 2.480367 4.984929 0.000000 4.853558 5.354383 5.974954 4.997642 8.103803 3.408568 2.167401 3.888281 2.153807 3.419171 1.088874 6.637030 7.174665 2.723642 4.985004 2.480205 4.321780 0.000000 2.932246 2.083022 2.870483 3.422180 2.508118 4.375421 7.006670 5.000187 5.318244 6.314897 6.570183 1.108163 2.194941 8.447350 4.709695 5.295150 6.971452 7.379161 0.000000 2.850942 2.083761 3.515263 2.610510 3.341172 4.248376 6.853832 5.293517 4.749721 6.511506 6.076579 1.107043 2.202374 8.288408 5.368936 4.368510 7.371221 6.678598 1.817874 0.000000 4.045448 2.382688 4.816953 4.474696 2.081785 4.609929 6.473653 5.300838 4.975544 6.193772 5.917131 2.186264 1.107267 7.691614 5.451996 4.874544 6.919677 6.475116 3.047566 2.774624 0.000000 4.774596 3.287709 5.335571 4.892995 1.995437 5.815247 8.033438 6.620266 6.260893 7.687244 7.379283 2.199755 1.106649 9.334556 6.633069 5.978366 8.429245 7.925003 2.785471 2.427928 1.815815 0.000000 6.510660 7.098002 7.284899 6.983956 9.686819 4.828539 2.165830 4.556516 4.065044 3.392784 2.695089 8.504990 9.012732 1.099475 5.506252 4.770322 3.716151 2.501254 9.088867 8.746020 8.296338 9.897858 0.000000 6.512093 7.099030 6.977761 7.295031 9.496894 4.829984 2.166693 4.061091 4.562581 2.688169 3.400178 8.540464 9.060965 1.099388 4.763950 5.514313 2.486918 3.726923 8.950862 8.965378 8.426188 10.053613 1.765692 0.000000 6.468181 6.683750 7.194065 7.198582 8.851113 4.789527 2.143951 4.288980 4.276493 3.045908 3.028319 8.091343 8.356352 1.102184 5.128828 5.109863 3.165703 3.135256 8.669476 8.519909 7.561438 9.289955 1.768128 1.768037 0.000000 4.423484 2.942834 4.478861 5.322324 0.981645 5.136456 7.085395 5.335091 6.019953 6.347093 6.934066 2.646839 1.993011 8.315023 5.011264 6.244056 6.788096 7.742112 2.609548 3.701053 2.361074 2.839175 9.127564 8.797157 8.224376 0.000000 1.1121552 0.3135936 0.2884393 -9.95571 -9.95415 -9.94859 -9.94796 -9.94369 -9.94366 -9.93256 -9.93254 -9.91193 -7.94456 -5.96407 -5.96158 -5.96005 -1.11582 -0.98273 -0.96409 -0.93598 -0.82974 -0.76674 -0.71483 -0.70537 -0.67347 -0.61444 -0.58785 -0.57590 -0.54286 -0.52681 -0.47423 -0.46064 -0.45779 -0.44473 -0.42949 -0.42376 -0.40901 -0.40677 -0.40254 -0.39197 -0.37206 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22.68214 22.76739 41.46675 41.49158 41.52538 41.55475 191.63107 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|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 -88.34219 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-0.50852 1.11937 -0.44764 -0.05584 -0.03642 0.27311 -0.25392 0.11232 -0.68257 -0.01612 -0.40693 0.36953 0.10589 -0.01843 -0.04331 0.21009 -0.18157 -0.00674 -0.02425 -0.01589 -0.00979 -0.03595 0.24855 -0.22421 -0.01071 -0.02778 0.00732 0.01114 -0.00226 -0.03698 -0.00523 -0.00017 -0.02504 0.00354 -0.00226 0.00000 -0.00057 0.02638 -0.02482 -0.00272 0.00603 0.00198 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 O 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 O 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 0.74092 1.22755 0.97501 1.00596 1.17180 0.32331 1.80007 1.79865 1.80070 0.20824 0.20846 0.20718 0.75248 0.72992 0.76038 0.51140 0.40788 0.23796 1.13243 0.85928 0.93903 0.95471 0.99970 1.11945 1.29914 0.25076 0.42325 0.50157 1.13252 0.85903 0.95867 1.01363 1.21212 1.08385 1.11912 0.44410 0.33788 0.37310 1.13252 0.85904 0.95790 1.01659 1.22503 1.22491 0.96473 0.45559 0.44449 0.26253 1.13230 0.85954 0.94534 0.88929 1.14684 1.34348 0.96908 0.40273 0.53746 0.20546 1.17416 0.81391 0.74814 0.53194 0.85663 0.89005 0.94950 -0.05354 0.16592 0.01301 1.17444 0.81400 0.76670 0.36259 0.88819 0.77990 0.90836 -0.08322 0.10200 -0.20004 1.17438 0.81400 0.75620 0.53557 0.90473 0.80251 0.90950 0.05972 0.19445 0.08070 1.17438 0.81400 0.75628 0.53507 0.89867 0.78236 0.93575 0.03400 0.12627 0.17122 1.17436 0.81404 0.75330 0.53817 0.89480 0.80957 0.92645 0.10494 0.17705 0.18054 1.17436 0.81404 0.75327 0.53837 0.89813 0.81544 0.91742 0.12131 0.22293 0.11399 1.17440 0.81419 0.75261 0.60263 0.68803 0.93744 0.97681 -0.00633 0.09370 0.21077 1.17439 0.81426 0.74914 0.59124 0.94681 0.89993 0.75202 0.20877 0.10793 0.06815 1.17415 0.81431 0.72416 0.72769 0.88743 0.92701 0.94006 0.15164 0.22034 0.24756 0.50856 0.21477 0.50876 0.21594 0.51691 0.23099 0.51689 0.23120 0.50863 0.24258 0.51097 0.25756 0.51140 0.27343 0.51343 0.26793 0.51070 0.25464 0.51090 0.25469 0.50672 0.24654 0.49194 0.16168 -5.5269 3.0626 0.8888 6.3810 -86.4336 -99.3499 -88.0651 -3.0562 -6.3654 -5.6892 4.8493 -8.0670 3.2178 -3.0562 -6.3654 -5.6892 -151.3289 49.0794 36.4634 -34.2966 6.6954 -25.2963 -29.7506 20.1258 1.5103 -8.8760 -4061.1967 -779.4891 -567.3431 -186.1348 -168.7183 37.1684 -67.2914 108.0196 -100.6114 -818.7663 -716.2380 -233.1965 -98.4194 5.2374 15.6176 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 0 204.1588999999999 AuxInfo=1/0/N:14,10,11,8,9,13,12,7,6,5,3,4,2,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.1,12.1/rA:26SOO1O1OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s6;s6;s7s8;s7s9;s2;s5s12;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.874672 0.000000 1.619408 2.846802 0.000000 1.621355 2.816630 2.813351 0.000000 4.616074 2.874502 4.947179 5.532004 0.000000 1.869287 2.797258 2.865047 2.875191 5.403859 0.000000 4.664818 5.242584 5.435422 5.448970 7.378692 2.795687 0.000000 2.815827 3.580024 3.135881 4.108152 5.738496 1.403659 2.467988 0.000000 2.817774 3.520509 4.111973 3.165718 6.140328 1.403717 2.468252 2.476868 0.000000 4.126254 4.756633 4.530113 5.246126 6.753215 2.406355 1.420582 1.411763 2.837462 0.000000 4.127169 4.712540 5.244335 4.554994 7.093842 2.406011 1.421140 2.837183 1.411389 2.445770 0.000000 2.810241 1.487280 3.456814 3.255343 2.485766 4.182591 6.715550 4.989590 4.838729 6.221906 6.103063 0.000000 4.127188 2.380432 4.779635 4.648007 1.462361 5.139864 7.338136 5.818671 5.677717 6.898771 6.781959 1.534129 0.000000 6.181510 6.677346 6.905790 6.920218 8.627689 4.312291 1.516773 3.855807 3.855912 2.552029 2.552478 8.154060 8.663572 0.000000 2.927674 3.663973 2.675805 4.409673 5.527723 2.176561 3.468095 1.094536 3.459697 2.195595 3.931298 4.930635 5.781815 4.746049 0.000000 2.931930 3.561040 4.426237 2.723452 6.239171 2.177093 3.467960 3.459974 1.094393 3.931490 2.194625 4.659078 5.529633 4.745547 4.349287 0.000000 4.984350 5.560079 5.120376 6.211193 7.282446 3.402248 2.180444 2.168717 3.933146 1.095704 3.439742 6.997410 7.608599 2.756162 2.523773 5.027108 0.000000 4.986115 5.493129 6.215332 5.152315 7.836849 3.402096 2.180766 3.932922 2.168559 3.439566 1.095758 6.809100 7.419693 2.756311 5.026967 2.522745 4.346523 0.000000 3.007864 2.133568 3.103129 3.595604 2.706703 4.580501 7.213993 5.206997 5.458938 6.534391 6.734238 1.105998 2.186008 8.679134 4.922873 5.381020 7.212303 7.532211 0.000000 3.012182 2.137832 3.875247 2.860874 3.445402 4.478677 7.050433 5.506211 4.907295 6.718257 6.242982 1.106950 2.194295 8.498885 5.576425 4.488513 7.589617 6.830730 1.819727 0.000000 4.375133 2.590863 5.326947 4.758451 2.134996 5.096823 7.045030 5.877060 5.375090 6.807809 6.385302 2.170388 1.109777 8.293038 6.034518 5.146607 7.580196 6.895869 3.096089 2.526820 0.000000 4.958305 3.356213 5.499735 5.285540 2.056068 6.143806 8.418005 6.856915 6.665201 7.976267 7.814278 2.164537 1.103387 9.753727 6.769135 6.423575 8.683724 8.418021 2.541686 2.517990 1.801653 0.000000 6.672349 7.270384 7.511527 7.181876 9.378028 4.834914 2.180135 4.613216 4.111891 3.423621 2.720827 8.715542 9.275345 1.103626 5.571492 4.832798 3.744372 2.518528 9.296591 8.937992 8.837342 10.344157 0.000000 6.671385 7.281429 7.166061 7.521089 9.174501 4.834454 2.179932 4.105096 4.618599 2.710915 3.431243 8.766722 9.322632 1.103510 4.823551 5.579225 2.500466 3.756598 9.183608 9.178415 9.047662 10.418843 1.787680 0.000000 6.644946 6.844117 7.431283 7.449345 8.503066 4.804775 2.170823 4.350500 4.338041 3.086829 3.070051 8.306000 8.621816 1.107245 5.205259 5.185883 3.204258 3.174682 8.892921 8.707631 8.173684 9.714286 1.779969 1.780247 0.000000 4.124697 2.449428 4.463246 5.242674 0.991594 4.660833 6.493406 4.864313 5.453505 5.823908 6.318544 2.606090 1.999817 7.718475 4.663496 5.693239 6.316727 7.111558 2.872545 3.642960 2.443724 2.873644 8.509043 8.229113 7.595281 0.000000 0.9743865 0.3064713 0.2776372 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 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= 5658 LenP2D= 18246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.69D-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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1047.41777715534 -1047.40247808937 0.015299065971 -1047.80643578190 -0.403957692533 -1047.80603304124 0.000402740662 -1047.93448958094 -0.128456539701 -1047.96765516768 -0.033165586743 -1047.96923155967 -0.001576391990 -1047.96954794187 -0.000316382198 -1047.96956412837 -0.000016186503 -1047.96956604510 -0.000001916726 -1047.96956211718 0.000003927916 -1047.96956221695 -0.000000099766 -1047.96956227320 -0.000000056255 -1047.96956239010 -0.000000116893 -1047.96956239823 -0.000000008134 -1047.96956239862 -0.000000000391 -1047.96956239866 -0.000000000039 -1047.96956239865 0.000000000015 -1047.96956240 18 1.045746583121e+03 -4.555651268275e+03 1.416786338065e+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= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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. -2.17446010e+00 1.20493865e+00 3.49693234e-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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.034376896 0.094028834 0.035570294 0.001355478 0.050952974 0.024170093 0.042813291 -0.144157597 0.122285449 0.021540329 -0.026920885 -0.188378618 0.013954789 0.002360454 0.021411019 -0.059024014 0.023489070 0.012894438 -0.005370024 0.001101121 0.001033944 0.012435827 -0.008575417 0.012252709 0.010456866 0.002551579 -0.015913925 -0.001575737 -0.000030560 0.000041873 -0.001230323 -0.000212537 -0.000181579 0.014419715 -0.000048952 -0.012359419 0.006310366 0.001213668 -0.006964078 -0.013221205 0.005023226 0.002835942 0.000858537 -0.000341887 -0.001570433 0.001060942 -0.001177987 0.000709401 -0.001907826 -0.000714600 0.003459553 -0.002297041 0.001763409 -0.002863276 0.005187348 0.002597029 -0.002455304 0.001559953 -0.000550006 -0.000454593 -0.002263284 -0.001703344 -0.008130144 -0.005068222 -0.001915087 -0.003173450 -0.000495330 0.000546588 -0.003383305 0.000019811 -0.001862230 0.002919734 -0.000149532 0.003559928 0.001262387 -0.004993818 -0.000976790 0.004981290 0.188378618 0.034954176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1048.05087856644 -1048.05092030589 -0.000041739449 -1048.05091500382 0.000005302072 -1048.05092079865 -0.000005794827 -1048.05108740122 -0.000166602576 -1048.05108711618 0.000000285040 -1048.05108740583 -0.000000289644 -1048.05108762076 -0.000000214934 -1048.05108768449 -0.000000063727 -1048.05108768899 -0.000000004499 -1048.05108768922 -0.000000000231 -1048.05108768933 -0.000000000114 -1048.05108768934 -0.000000000012 -1048.05108769 13 1.043924035254e+03 -4.473881331474e+03 1.377409505285e+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= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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. (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 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 -88.316484 -18.806411 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0.469072 0.478916 0.509856 0.543892 0.590140 0.593956 0.598869 0.600471 0.628099 0.634985 0.650250 0.680975 0.697497 0.705581 0.710219 0.752298 0.765156 0.780593 0.788758 0.814456 0.838821 0.858250 0.865334 0.869449 0.884498 0.920513 0.948904 0.957048 0.959950 0.968972 0.990775 1.012985 1.016854 1.052448 1.062142 1.072262 1.095780 1.111164 1.146554 1.190747 1.213354 1.247207 1.308413 1.394057 1.418029 1.432532 1.620669 1.665127 5.036401 5.090736 5.146162 7.328384 22.260939 22.453934 22.495130 22.538691 22.573649 22.582785 22.624911 22.665007 22.745665 41.397312 41.409827 41.468353 41.482038 191.566210 121.098237 29.118860 29.118446 29.118575 29.119152 15.953130 15.958727 15.959583 15.956795 15.954485 15.954760 15.954837 15.955136 15.955900 18.407451 17.469920 17.476001 17.476469 2.570245 2.495896 2.734054 2.869115 1.537463 1.720182 1.625040 1.900748 1.740568 2.177323 1.466324 1.643183 1.696280 1.534483 1.877995 1.434054 1.522192 1.584029 1.531395 1.800916 1.180616 2.048253 0.944429 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4.735362 5.037205 13.838351 13.877866 13.821129 29.738287 57.407975 57.408528 57.411209 57.407749 57.379119 57.402759 57.383479 57.395807 57.383206 105.855109 105.855290 105.851751 105.849940 495.347637 1.043924035254D+03 PT1200S Sat Feb 3 23:59:19 2018 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 O C C C C C C C C C H H H H H H H H H H H H 1.132125 -0.479319 -0.534016 -0.543331 -0.431537 -0.089732 0.487081 -0.231760 -0.228026 -0.373212 -0.369251 -0.244248 -0.312636 -0.814367 0.276669 0.275300 0.252106 0.251906 0.248785 0.231465 0.215164 0.218642 0.234667 0.234415 0.246736 0.346376 0.00000 -9.97538 -9.95744 -9.95382 -9.95328 -9.94906 -9.94887 -9.93956 -9.93946 -9.91678 -7.90734 -5.92705 -5.92573 -5.92453 -1.00131 -0.93494 -0.91258 -0.90007 -0.82201 -0.74817 -0.71472 -0.69355 -0.66607 -0.61962 -0.58814 -0.56143 -0.54982 -0.50404 -0.47348 -0.45619 -0.45302 -0.44197 -0.42337 -0.41700 -0.41321 -0.40615 -0.40003 -0.38617 -0.37010 -0.36703 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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 O 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 0.74108 1.22730 0.97844 1.00438 1.16257 0.54907 1.79763 1.79574 1.79631 0.20971 0.20943 0.20794 0.69907 0.67867 0.70400 0.54719 0.42613 0.27268 1.13270 0.85907 0.96311 0.96200 0.98945 1.03614 1.28125 0.28412 0.42491 0.50151 1.13288 0.85885 0.98408 1.01383 1.20758 0.98966 1.05796 0.48675 0.36320 0.40675 1.13288 0.85886 0.98307 1.01559 1.21931 1.21772 0.81876 0.49687 0.48488 0.28254 1.13236 0.85950 0.94800 0.90508 1.09699 1.34673 0.99134 0.33132 0.54474 0.28471 1.17443 0.81391 0.75194 0.57952 0.78093 0.86121 0.93687 -0.00526 0.15855 -0.01042 1.17447 0.81404 0.76412 0.38653 0.87787 0.78263 0.89620 -0.07178 0.09988 -0.17733 1.17439 0.81405 0.75663 0.54158 0.89620 0.81244 0.90352 0.06608 0.20210 0.07598 1.17439 0.81405 0.75687 0.53895 0.88941 0.78836 0.93434 0.03978 0.13064 0.16696 1.17440 0.81406 0.75410 0.55057 0.88273 0.80613 0.92006 0.10211 0.17331 0.18255 1.17440 0.81406 0.75407 0.55059 0.88631 0.81098 0.91176 0.11876 0.22768 0.10805 1.17444 0.81422 0.75211 0.60388 0.68568 0.93754 0.96101 0.01108 0.11042 0.19948 1.17441 0.81426 0.74611 0.60015 0.96117 0.90208 0.72301 0.21082 0.12254 0.04895 1.17418 0.81434 0.72351 0.73407 0.87649 0.92318 0.93666 0.15218 0.21930 0.24292 0.50673 0.20678 0.50719 0.21013 0.51383 0.23811 0.51382 0.23874 0.50982 0.24712 0.50953 0.26329 0.51170 0.28124 0.51285 0.26686 0.50891 0.25822 0.50910 0.25819 0.50498 0.24929 0.48385 0.16343 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 O C C C C C C C C C H H H H H H H H H H H H 0.992649 -0.434260 -0.501547 -0.510474 -0.440773 -0.041674 0.453373 -0.242967 -0.233753 -0.360023 -0.356654 -0.249851 -0.303497 -0.796832 0.286488 0.282679 0.248054 0.247437 0.243062 0.227187 0.207057 0.220288 0.232870 0.232708 0.245728 0.352724 0.00000 -2.06075853e+00 1.21684474e+00 5.02929192e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2379 3.0929 0.1278 6.0843 -80.4894 -101.0752 -91.6290 -3.0381 -10.4761 -7.3216 10.5751 -10.0107 -0.5645 -3.0381 -10.4761 -7.3216 -102.0231 56.3636 29.3530 -36.9202 14.8865 -36.7578 -44.5594 19.5133 0.7008 -13.2119 -3781.9806 -888.9616 -648.7311 -132.8022 -171.6474 44.8017 -90.6355 98.9214 -130.1737 -848.9861 -795.6678 -264.9313 -117.5805 7.3370 3.9044 0 -1048.0510877 6.112E-9 6.305E-5 7.8623581,-7.4426967,-0.4196615,-2.258738,-7.788693,-5.4434076 C01 [X(C9H12O4S1)] -2.0607585 1.2168447 0.0502929 @ -0.000077319 -0.000233245 -0.000189840 -0.000011113 0.000189188 0.000066036 0.000017782 0.000046869 -0.000012363 -0.000030681 -0.000041856 0.000157354 -0.000041157 0.000004427 -0.000016382 0.000030630 0.000020094 0.000027690 0.000010354 0.000000289 0.000001358 -0.000083300 -0.000025484 -0.000022788 -0.000030988 0.000027035 0.000014006 0.000017597 0.000007668 -0.000013068 0.000024566 -0.000000222 -0.000006679 0.000190695 0.000186954 -0.000037333 -0.000063913 -0.000183245 -0.000031739 -0.000049476 0.000013046 0.000001016 0.000010785 0.000007510 0.000006999 0.000002679 -0.000001235 -0.000004612 0.000001445 0.000010785 0.000000136 0.000010244 0.000003415 -0.000006332 0.000003792 -0.000041109 0.000026906 -0.000025322 -0.000020789 0.000036786 0.000022798 0.000012334 0.000039622 0.000040298 -0.000006764 -0.000044809 0.000016024 0.000004852 -0.000002778 0.000012430 0.000013074 -0.000012735 0.000012287 0.000000882 -0.000013245 -0.000011138 0.000005528 0.000036795 204.1588999999999 AuxInfo=1/0/N:14,10,11,8,9,13,12,7,6,5,3,4,2,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.1,12.1/rA:26SOO1O1OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s6;s6;s7s8;s7s9;s2;s5s12;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000249155 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H12O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1588999999999 0 1 AuxInfo=1/0/N:14,10,11,8,9,13,12,7,6,5,3,4,2,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.1,12.1/rA:26SOO1O1OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s6;s6;s7s8;s7s9;s2;s5s12;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27439.inp" -scrdir="/scratch/" chk=000249155-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 000249155 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 16 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 15.9949146 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| 0.000234 0.000069 0.090580 0.033976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.550004e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1004.4967001450 172 396 172 57 57 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 0 204.1588999999999 AuxInfo=1/0/N:14,10,11,8,9,13,12,7,6,5,3,4,2,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.1,12.1/rA:26SOO1O1OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s6;s6;s7s8;s7s9;s2;s5s12;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.874672 0.000000 1.619409 2.846802 0.000000 1.621356 2.816629 2.813352 0.000000 4.616074 2.874503 4.947179 5.532004 0.000000 1.869286 2.797257 2.865047 2.875191 5.403858 0.000000 4.664817 5.242584 5.435423 5.448971 7.378691 2.795687 0.000000 2.815826 3.580024 3.135881 4.108153 5.738497 1.403659 2.467987 0.000000 2.817774 3.520509 4.111974 3.165719 6.140328 1.403717 2.468252 2.476868 0.000000 4.126254 4.756633 4.530113 5.246127 6.753215 2.406355 1.420582 1.411763 2.837462 0.000000 4.127169 4.712540 5.244335 4.554995 7.093842 2.406011 1.421139 2.837182 1.411389 2.445770 0.000000 2.810242 1.487280 3.456814 3.255343 2.485766 4.182591 6.715550 4.989590 4.838729 6.221907 6.103064 0.000000 4.127188 2.380432 4.779634 4.648007 1.462360 5.139863 7.338135 5.818671 5.677717 6.898770 6.781959 1.534128 0.000000 6.181510 6.677346 6.905790 6.920219 8.627689 4.312291 1.516773 3.855807 3.855913 2.552029 2.552478 8.154060 8.663572 0.000000 2.927674 3.663973 2.675805 4.409673 5.527722 2.176561 3.468095 1.094536 3.459697 2.195595 3.931297 4.930635 5.781814 4.746049 0.000000 2.931930 3.561041 4.426238 2.723453 6.239171 2.177093 3.467960 3.459974 1.094393 3.931491 2.194625 4.659078 5.529633 4.745548 4.349287 0.000000 4.984350 5.560079 5.120376 6.211193 7.282446 3.402249 2.180445 2.168717 3.933146 1.095704 3.439742 6.997410 7.608598 2.756162 2.523773 5.027109 0.000000 4.986115 5.493129 6.215333 5.152315 7.836849 3.402097 2.180765 3.932922 2.168559 3.439566 1.095758 6.809100 7.419693 2.756311 5.026967 2.522746 4.346523 0.000000 3.007864 2.133568 3.103129 3.595604 2.706703 4.580500 7.213992 5.206997 5.458938 6.534391 6.734238 1.105998 2.186008 8.679134 4.922873 5.381021 7.212303 7.532211 0.000000 3.012182 2.137832 3.875247 2.860874 3.445402 4.478677 7.050433 5.506212 4.907296 6.718257 6.242983 1.106949 2.194295 8.498885 5.576425 4.488513 7.589617 6.830731 1.819727 0.000000 4.375133 2.590863 5.326947 4.758451 2.134996 5.096823 7.045030 5.877060 5.375090 6.807808 6.385302 2.170388 1.109777 8.293038 6.034518 5.146607 7.580195 6.895869 3.096089 2.526820 0.000000 4.958305 3.356213 5.499734 5.285540 2.056068 6.143805 8.418005 6.856915 6.665200 7.976266 7.814278 2.164537 1.103387 9.753726 6.769134 6.423575 8.683723 8.418021 2.541686 2.517989 1.801652 0.000000 6.672348 7.270384 7.511528 7.181876 9.378028 4.834915 2.180135 4.613216 4.111891 3.423621 2.720827 8.715542 9.275345 1.103626 5.571492 4.832798 3.744372 2.518527 9.296591 8.937993 8.837343 10.344157 0.000000 6.671385 7.281429 7.166061 7.521090 9.174501 4.834455 2.179932 4.105096 4.618599 2.710915 3.431243 8.766722 9.322631 1.103509 4.823551 5.579225 2.500466 3.756598 9.183608 9.178415 9.047663 10.418843 1.787680 0.000000 6.644946 6.844118 7.431284 7.449346 8.503066 4.804776 2.170823 4.350500 4.338041 3.086829 3.070050 8.306000 8.621816 1.107245 5.205259 5.185883 3.204258 3.174682 8.892922 8.707632 8.173684 9.714286 1.779968 1.780247 0.000000 4.124697 2.449429 4.463246 5.242674 0.991594 4.660833 6.493406 4.864313 5.453505 5.823909 6.318544 2.606090 1.999816 7.718476 4.663496 5.693240 6.316728 7.111558 2.872545 3.642960 2.443724 2.873643 8.509044 8.229113 7.595282 0.000000 C9H12O4S 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 0 204.1588999999999 AuxInfo=1/0/N:14,10,11,8,9,13,12,7,6,5,3,4,2,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.1,12.1/rA:26SOO1O1OC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;s6;s6;s7s8;s7s9;s2;s5s12;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9743865 0.3064713 0.2776372 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= 5658 LenP2D= 18246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.69D-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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1047.45284618359 -1046.80385893947 0.648987244120 -1047.59823842864 -0.794379489166 -1047.84350540481 -0.245266976174 -1047.90933394251 -0.065828537697 -1048.03641974216 -0.127085799651 -1048.04599035330 -0.009570611136 -1048.04820347713 -0.002213123834 -1048.05084649570 -0.002643018567 -1048.05100326689 -0.000156771194 -1048.05103503532 -0.000031768431 -1048.05103848373 -0.000003448406 -1048.05113290471 -0.000094420982 -1048.05113267891 0.000000225799 -1048.05113289221 -0.000000213305 -1048.05113310324 -0.000000211023 -1048.05113315235 -0.000000049115 -1048.05113316288 -0.000000010524 -1048.05113316393 -0.000000001054 -1048.05113316397 -0.000000000043 -1048.05113316401 -0.000000000035 -1048.05113316 21 1.043923794370e+03 -4.473880694663e+03 1.377409066984e+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= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281467. 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= 8.09D-15 1.23D-09 XBig12= 3.14D+02 8.61D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.09D-15 1.23D-09 XBig12= 2.64D+02 4.52D+00. 78 vectors produced by pass 2 Test12= 8.09D-15 1.23D-09 XBig12= 9.11D-01 2.22D-01. 78 vectors produced by pass 3 Test12= 8.09D-15 1.23D-09 XBig12= 3.14D-04 2.15D-03. 59 vectors produced by pass 4 Test12= 8.09D-15 1.23D-09 XBig12= 4.06D-08 1.95D-05. 8 vectors produced by pass 5 Test12= 8.09D-15 1.23D-09 XBig12= 2.90D-12 1.15D-07. 3 vectors produced by pass 6 Test12= 8.09D-15 1.23D-09 XBig12= 8.20D-16 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.570 -16.863 106.320 -0.984 4.758 126.681 290.329 -36.720 222.958 2.798 19.695 319.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1080.200S Sun Feb 4 00:04:02 2018 -88.31650 -18.80643 -18.78579 -18.78577 -18.75720 -9.97538 -9.95745 -9.95382 -9.95328 -9.94907 -9.94887 -9.93957 -9.93947 -9.91679 -7.90735 -5.92706 -5.92574 -5.92454 -1.00132 -0.93494 -0.91258 -0.90007 -0.82201 -0.74817 -0.71473 -0.69355 -0.66607 -0.61962 -0.58815 -0.56143 -0.54983 -0.50405 -0.47349 -0.45619 -0.45302 -0.44197 -0.42337 -0.41700 -0.41322 -0.40615 -0.40004 -0.38617 -0.37010 -0.36703 -0.35223 -0.34830 -0.33794 -0.33505 -0.28227 -0.27078 -0.26878 -0.26693 -0.26229 -0.25827 -0.25435 -0.24258 -0.21957 -0.12335 -0.08975 -0.07328 -0.04122 -0.00484 0.00840 0.04686 0.06349 0.07298 0.08005 0.09002 0.11362 0.11678 0.12079 0.12711 0.13382 0.13484 0.13852 0.15560 0.15713 0.16928 0.17782 0.18557 0.19672 0.20281 0.22436 0.24141 0.25452 0.26458 0.26617 0.28685 0.30306 0.30762 0.31074 0.31877 0.32619 0.32948 0.33564 0.33912 0.33991 0.35849 0.36600 0.37445 0.38510 0.39348 0.39460 0.40435 0.40710 0.46294 0.46908 0.47890 0.50984 0.54388 0.59014 0.59396 0.59887 0.60045 0.62804 0.63496 0.65025 0.68099 0.69749 0.70558 0.71022 0.75229 0.76515 0.78060 0.78874 0.81444 0.83883 0.85826 0.86532 0.86943 0.88450 0.92051 0.94890 0.95705 0.95997 0.96897 0.99076 1.01296 1.01686 1.05244 1.06213 1.07226 1.09578 1.11117 1.14654 1.19073 1.21334 1.24721 1.30843 1.39404 1.41804 1.43252 1.62066 1.66511 5.03639 5.09071 5.14615 7.32837 22.26094 22.45394 22.49513 22.53869 22.57365 22.58278 22.62491 22.66501 22.74566 41.39730 41.40982 41.46835 41.48204 191.56620 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 O C C C C C C C C C H H H H H H H H H H H H 0.992563 -0.434191 -0.501531 -0.510442 -0.440750 -0.041602 0.453262 -0.243098 -0.233679 -0.359924 -0.356575 -0.250027 -0.303505 -0.796851 0.286504 0.282653 0.248020 0.247432 0.243112 0.227218 0.207064 0.220292 0.232879 0.232712 0.245739 0.352726 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 O C C C C C C C C C 0.992563 -0.434191 -0.501531 -0.510442 -0.088024 -0.041602 0.453262 0.043405 0.048975 -0.111904 -0.109143 0.220304 0.123851 -0.085522 0.00000 -2.07978451e+00 9.69293110e-01 -6.82217111e-01 1.88570408e+02 -1.68632011e+01 1.06319957e+02 -9.83520960e-01 4.75779740e+00 1.26680814e+02 -10.9746 -0.0014 0.0005 0.0007 2.3491 5.1852 19.2227 27.8299 37.8610 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 17.2524 27.5573 37.6502 43.9539 45.1550 105.7053 128.1490 133.6895 187.0836 229.1299 232.1569 258.2163 303.7484 317.8070 368.4020 386.1593 407.6053 417.7738 433.1474 471.6482 508.3997 585.1060 594.5180 620.4990 705.2919 777.3628 820.0822 827.6188 833.9156 848.8045 867.5872 958.9581 964.0726 969.0372 984.9464 992.5649 993.5660 1031.9303 1050.0838 1054.0477 1086.0423 1120.3461 1182.8119 1185.8843 1200.7873 1219.1093 1298.1481 1330.3642 1342.1741 1378.1261 1382.4518 1393.3247 1401.7151 1455.5909 1462.6404 1470.9840 1472.3067 1475.0925 1594.2647 1595.0555 2975.5708 2981.9748 2992.3163 3064.7977 3067.8705 3078.6701 3094.6711 3139.5869 3141.0994 3164.8237 3167.7725 3558.3592 4.6565 4.4062 1.0273 3.5817 5.9956 4.5398 6.7758 4.9428 5.2371 6.9998 4.2808 3.5297 5.1971 4.3422 4.3787 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