Gaussian 09 GINC-KIMIK2064 CBGUSER 000276889 EM64L-G09RevD.01 21-Mar-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 196.18149999999991 0 1 AuxInfo=1/0/N:14,4,6,11,12,9,10,5,8,7,13,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28SOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1;;s7;s7;s8s9;s8s10;s2s3s6;s8;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24356.inp" -scrdir="/scratch/" chk=000276889.chk nprocshared=4 mem=3GB #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 000276889 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 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 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 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 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 R27 R28 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 14 14 14 5 7 13 28 13 5 6 15 16 17 18 13 19 20 9 10 11 12 14 11 21 12 22 23 24 25 26 27 1.8229 1.7607 1.381 0.9934 1.2069 1.5204 1.5347 1.1111 1.113 1.1051 1.1083 1.4978 1.1133 1.1128 1.3958 1.3973 1.4045 1.4064 1.4934 1.3976 1.0908 1.396 1.0914 1.0879 1.0883 1.0998 1.0977 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 5 13 5 5 5 6 6 15 1 1 1 4 4 17 4 4 4 13 13 19 1 1 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 2 2 3 8 8 8 25 25 26 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 28 6 15 16 15 16 16 4 17 18 17 18 18 13 19 20 19 20 20 9 10 10 12 14 14 11 21 21 12 22 22 9 23 23 10 24 24 3 6 6 25 26 27 26 27 27 103.1829 112.8269 110.9502 110.6643 110.6978 109.6882 109.4442 105.2384 110.1131 110.1689 105.716 111.8339 111.8249 106.9684 111.1205 110.8164 111.0328 108.6926 110.003 104.9801 119.523 119.286 121.1192 119.637 120.6473 119.7154 119.4133 120.655 119.931 119.3598 120.6627 119.9771 120.2106 120.0754 119.7139 120.2597 119.9241 119.8162 119.4165 109.2941 131.2859 111.4012 112.9348 111.1181 106.9986 107.0836 106.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 D59 D60 D61 7 7 7 5 5 28 28 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 19 19 20 20 1 1 10 10 1 1 9 9 12 12 14 14 11 11 14 14 11 11 11 12 12 12 7 7 21 21 7 7 22 22 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 7 7 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 4 17 18 9 10 3 6 1 17 18 1 17 18 1 17 18 13 19 20 13 19 20 13 19 20 2 3 2 3 2 3 11 21 11 21 12 22 12 22 9 23 9 23 10 24 10 24 25 26 27 25 26 27 8 23 8 23 8 24 8 24 73.7437 -50.0675 -165.3031 87.8312 -95.2172 -0.1816 179.2154 176.1954 -60.9656 58.9766 54.1929 177.0318 -63.0259 -62.089 60.7499 -179.3078 175.7368 54.7779 -61.4835 -61.693 177.3481 61.0867 53.2905 -67.6684 176.0703 159.6162 -21.0828 -78.184 101.117 36.2447 -144.4543 177.1076 -2.5961 0.2133 -179.4904 -177.0975 2.6868 -0.196 179.5883 -0.0902 179.7447 -179.9198 -0.0848 0.1077 -179.8919 179.9388 -0.0608 -124.0776 -3.6275 116.6074 56.093 176.543 -63.222 -0.0681 -179.9037 179.6377 -0.1978 0.0336 -179.9668 -179.7522 0.2474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6050 LenP2D= 19659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.01D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00275 0.00392 0.00558 0.00736 0.00860 0.01542 0.01897 0.01966 0.02030 0.02061 0.02079 0.02084 0.02114 0.02120 0.02147 0.03664 0.03718 0.04524 0.04723 0.04931 0.05182 0.05274 0.07173 0.07258 0.08205 0.09746 0.11541 0.12066 0.13225 0.13679 0.15332 0.15957 0.16000 0.16000 0.16002 0.16013 0.16029 0.16115 0.18319 0.20824 0.21969 0.22018 0.22466 0.23120 0.23709 0.24381 0.25000 0.25116 0.25468 0.26134 0.28097 0.29804 0.30752 0.32251 0.32294 0.32367 0.32521 0.32797 0.32860 0.33133 0.33369 0.33678 0.33721 0.33954 0.34672 0.34768 0.35008 0.35064 0.41611 0.41697 0.45016 0.45423 0.46273 0.47880 0.48866 0.49248 0.96469 RFO step: Lambda=-5.11223045D-08. 1 2 3 0.00160404 0.00000132 0.00000000 0.00000092 0.00000040 0.00000040 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 R27 R28 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 A45 A46 A47 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 D55 D56 D57 D58 D59 D60 D61 3.60155 3.49271 2.65767 1.88196 2.36111 2.90139 2.91587 2.08818 2.08849 2.08692 2.08847 2.86648 2.09364 2.09344 2.67179 2.67496 2.68081 2.68364 2.87059 2.67204 2.07025 2.66869 2.06920 2.07251 2.07313 2.08994 2.08511 2.09092 1.73891 1.90403 1.94111 1.91703 1.91580 1.91821 1.91240 1.85744 1.97159 1.86838 1.81505 1.95309 1.95372 1.89446 1.96775 1.94162 1.94533 1.87946 1.87982 1.84394 2.09877 2.09710 2.08688 2.06133 2.11578 2.10604 2.09478 2.08776 2.10057 2.09417 2.08561 2.10341 2.11420 2.08538 2.08356 2.11497 2.08546 2.08275 2.12633 1.93280 2.22405 1.94327 1.94723 1.94027 1.88225 1.86780 1.87954 1.25426 -0.90338 -2.90681 1.41721 -1.75623 -0.00045 3.14095 -3.12754 -1.01738 1.11379 1.02822 3.13838 -1.01364 -1.00827 1.10189 -3.05013 -3.14046 1.02926 -1.02384 -1.01372 -3.12718 1.10290 1.02147 -1.09199 3.13809 3.12518 -0.01661 -1.00950 2.13189 0.97173 -2.17006 3.11973 -0.00821 0.00981 -3.11814 -3.11260 0.02704 -0.00264 3.13700 0.00264 3.13413 -3.13030 0.00119 0.00465 -3.14148 3.13763 -0.00849 -2.18097 -0.07706 2.02134 0.96950 3.07341 -1.11137 -0.00989 -3.14140 3.11795 -0.01355 -0.00466 3.14146 3.13890 0.00183 0.00003 0.00003 -0.00007 -0.00002 -0.00004 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00006 0.00004 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00015 -0.00010 -0.00003 0.00001 0.00002 0.00014 -0.00003 -0.00003 -0.00002 0.00000 -0.00008 -0.00004 0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00003 0.00007 -0.00004 0.00006 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00003 0.00003 0.00001 0.00007 -0.00010 0.00002 -0.00004 0.00003 -0.00006 0.00009 -0.00001 -0.00003 -0.00001 -0.00003 -0.00004 -0.00010 0.00015 0.00007 -0.00004 -0.00024 0.00013 0.00011 0.00005 0.00000 -0.00005 -0.00005 -0.00001 0.00007 -0.00007 0.00007 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00004 0.00003 0.00000 -0.00004 0.00003 0.00005 -0.00002 -0.00003 0.00000 -0.00003 0.00081 0.00085 0.00085 0.00161 0.00177 -0.00025 -0.00035 -0.00032 -0.00039 -0.00044 -0.00023 -0.00030 -0.00035 -0.00023 -0.00030 -0.00034 -0.00007 -0.00022 -0.00007 -0.00010 -0.00024 -0.00010 -0.00019 -0.00033 -0.00019 0.00178 0.00169 0.00182 0.00172 0.00188 0.00178 0.00009 0.00013 -0.00007 -0.00004 -0.00017 -0.00028 -0.00001 -0.00012 -0.00005 -0.00007 -0.00002 -0.00004 -0.00003 -0.00003 -0.00007 -0.00006 -0.00039 -0.00037 -0.00039 -0.00036 -0.00034 -0.00036 0.00011 0.00013 0.00007 0.00009 0.00007 0.00006 0.00018 0.00017 0.00015 0.00006 -0.00008 0.00000 -0.00002 -0.00009 -0.00002 0.00006 0.00000 0.00003 -0.00001 -0.00005 0.00006 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00003 0.00026 -0.00001 0.00004 0.00002 0.00002 -0.00009 0.00001 0.00006 -0.00005 -0.00008 0.00010 -0.00003 -0.00001 0.00002 0.00001 -0.00007 0.00002 0.00010 -0.00009 -0.00017 0.00011 0.00005 0.00007 0.00000 -0.00007 -0.00001 -0.00002 0.00004 -0.00003 0.00006 -0.00004 -0.00005 0.00001 0.00004 -0.00003 0.00001 0.00002 0.00001 0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00027 -0.00039 -0.00033 0.00029 -0.00005 0.00007 0.00009 -0.00016 -0.00012 -0.00008 -0.00021 -0.00017 -0.00013 -0.00026 -0.00022 -0.00018 -0.00005 -0.00010 0.00004 0.00001 -0.00004 0.00011 -0.00002 -0.00006 0.00008 0.00037 0.00039 0.00041 0.00043 0.00037 0.00039 -0.00017 -0.00033 0.00017 0.00001 0.00011 -0.00012 -0.00023 -0.00047 -0.00005 0.00004 0.00011 0.00019 -0.00002 0.00019 -0.00017 0.00003 -0.00077 -0.00076 -0.00079 -0.00061 -0.00060 -0.00063 -0.00003 -0.00012 0.00013 0.00004 0.00016 -0.00004 0.00039 0.00019 0.00011 0.00021 -0.00018 -0.00003 -0.00002 -0.00008 0.00012 0.00003 -0.00003 0.00001 -0.00001 -0.00013 0.00001 0.00000 0.00000 -0.00007 -0.00001 0.00000 0.00000 0.00006 -0.00004 0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00023 0.00003 0.00006 0.00009 -0.00008 -0.00006 -0.00003 0.00009 -0.00012 0.00002 0.00009 -0.00007 -0.00002 -0.00001 -0.00003 -0.00017 0.00017 0.00018 -0.00013 -0.00040 0.00024 0.00016 0.00012 0.00000 -0.00012 -0.00007 -0.00004 0.00011 -0.00009 0.00014 -0.00004 -0.00008 0.00000 0.00008 -0.00004 -0.00002 0.00006 0.00004 0.00004 -0.00008 0.00004 0.00006 -0.00002 -0.00003 0.00001 -0.00006 0.00054 0.00046 0.00052 0.00190 0.00172 -0.00019 -0.00026 -0.00049 -0.00051 -0.00052 -0.00044 -0.00047 -0.00047 -0.00049 -0.00052 -0.00052 -0.00012 -0.00031 -0.00002 -0.00009 -0.00028 0.00001 -0.00021 -0.00040 -0.00011 0.00215 0.00207 0.00223 0.00215 0.00224 0.00217 -0.00007 -0.00020 0.00010 -0.00003 -0.00006 -0.00041 -0.00025 -0.00059 -0.00010 -0.00003 0.00009 0.00016 -0.00005 0.00016 -0.00024 -0.00003 -0.00116 -0.00113 -0.00118 -0.00097 -0.00094 -0.00099 0.00008 0.00001 0.00020 0.00014 0.00022 0.00002 0.00057 0.00037 3.60166 3.49292 2.65749 1.88193 2.36109 2.90131 2.91599 2.08822 2.08846 2.08694 2.08846 2.86635 2.09365 2.09344 2.67179 2.67489 2.68079 2.68363 2.87059 2.67211 2.07021 2.66876 2.06918 2.07250 2.07313 2.08993 2.08512 2.09094 1.73889 1.90426 1.94114 1.91709 1.91589 1.91813 1.91234 1.85741 1.97168 1.86826 1.81506 1.95317 1.95365 1.89444 1.96774 1.94160 1.94516 1.87963 1.88000 1.84381 2.09837 2.09734 2.08704 2.06145 2.11578 2.10592 2.09471 2.08772 2.10068 2.09407 2.08575 2.10337 2.11413 2.08538 2.08364 2.11493 2.08544 2.08281 2.12637 1.93284 2.22397 1.94331 1.94730 1.94025 1.88222 1.86780 1.87948 1.25480 -0.90292 -2.90629 1.41911 -1.75451 -0.00064 3.14069 -3.12803 -1.01789 1.11327 1.02778 3.13791 -1.01411 -1.00876 1.10137 -3.05065 -3.14058 1.02895 -1.02387 -1.01381 -3.12746 1.10291 1.02127 -1.09239 3.13798 3.12733 -0.01453 -1.00728 2.13404 0.97398 -2.16789 3.11966 -0.00841 0.00991 -3.11817 -3.11266 0.02664 -0.00289 3.13641 0.00254 3.13410 -3.13021 0.00135 0.00460 -3.14132 3.13740 -0.00853 -2.18213 -0.07819 2.02016 0.96853 3.07247 -1.11236 -0.00982 -3.14139 3.11815 -0.01342 -0.00444 3.14147 3.13947 0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000014 0.005767 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.171583e-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 R27 R28 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 14 14 14 5 7 13 28 13 5 6 15 16 17 18 13 19 20 9 10 11 12 14 11 21 12 22 23 24 25 26 27 1.9059 1.8483 1.4064 0.9959 1.2494 1.5353 1.543 1.105 1.1052 1.1044 1.1052 1.5169 1.1079 1.1078 1.4138 1.4155 1.4186 1.4201 1.519 1.414 1.0955 1.4122 1.095 1.0967 1.0971 1.1059 1.1034 1.1065 -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 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 A45 A46 A47 5 13 5 5 5 6 6 15 1 1 1 4 4 17 4 4 4 13 13 19 1 1 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 2 2 3 8 8 8 25 25 26 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 28 6 15 16 15 16 16 4 17 18 17 18 18 13 19 20 19 20 20 9 10 10 12 14 14 11 21 21 12 22 22 9 23 23 10 24 24 3 6 6 25 26 27 26 27 27 99.6322 109.0927 111.2174 109.8379 109.7673 109.9056 109.5727 106.4233 112.9638 107.0501 103.9945 111.9036 111.9399 108.5444 112.7438 111.2469 111.4591 107.6854 107.7058 105.6497 120.2508 120.1549 119.5693 118.1054 121.2254 120.6673 120.0219 119.6196 120.3538 119.9868 119.4966 120.5165 121.135 119.4836 119.3789 121.1786 119.4881 119.3328 121.8299 110.7413 127.4288 111.3409 111.5683 111.1696 107.845 107.0169 107.6899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D55 D56 D57 D58 D59 D60 7 7 7 5 5 28 28 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 19 19 20 20 1 1 10 10 1 1 9 9 12 12 14 14 11 11 14 14 11 11 11 12 12 12 7 7 21 21 7 7 22 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 5 7 7 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 4 17 18 9 10 3 6 1 17 18 1 17 18 1 17 18 13 19 20 13 19 20 13 19 20 2 3 2 3 2 3 11 21 11 21 12 22 12 22 9 23 9 23 10 24 10 24 25 26 27 25 26 27 8 23 8 23 8 24 8 71.8637 -51.7596 -166.5481 81.2004 -100.6247 -0.0261 179.9633 -179.1948 -58.2917 63.8155 58.9126 179.8157 -58.0772 -57.7697 63.1335 -174.7594 -179.9351 58.9724 -58.6619 -58.0818 -179.1744 63.1914 58.5262 -62.5664 179.7994 179.0598 -0.9516 -57.8402 122.1484 55.6763 -124.3351 178.7476 -0.4705 0.562 -178.6562 -178.3387 1.5496 -0.1513 179.737 0.151 179.5724 -179.353 0.0684 0.2662 -179.9936 179.7731 -0.4867 -124.9604 -4.4154 115.8145 55.5482 176.0932 -63.6769 -0.5669 -179.9889 178.6454 -0.7765 -0.2671 179.9922 179.8457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 196.18149999999991 AuxInfo=1/0/N:14,4,6,11,12,9,10,5,8,7,13,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28SOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1;;s7;s7;s8s9;s8s10;s2s3s6;s8;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.395306 0.000000 5.511170 2.236352 0.000000 2.746043 3.678693 2.924941 0.000000 1.822885 4.850688 4.408090 1.520429 0.000000 4.141112 2.348937 2.466861 1.534746 2.517110 0.000000 1.760698 6.892306 5.602124 3.339813 2.808364 4.720478 0.000000 4.549430 8.488429 6.835709 5.491986 5.314282 6.637967 2.789799 0.000000 2.733234 7.735778 6.574110 4.339849 3.558955 5.526386 1.395843 2.429245 0.000000 2.731172 6.881189 5.214512 3.593391 3.634256 4.983785 1.397270 2.430115 2.432431 0.000000 4.031936 8.491004 7.131768 5.321705 4.778197 6.435364 2.411986 1.404508 1.397572 2.804420 0.000000 4.028919 7.720517 5.902793 4.732128 4.833108 5.975341 2.411234 1.406353 2.803223 1.396036 2.429813 0.000000 5.244889 1.381049 1.206917 2.501061 3.844370 1.497761 5.602048 7.164559 6.502359 5.513459 7.227186 6.352290 0.000000 6.042653 9.567583 7.827065 6.834303 6.748364 7.880128 4.283214 1.493449 3.800576 3.793112 2.518234 2.508075 8.267634 0.000000 2.894278 3.884411 3.023554 1.111056 2.176791 2.176890 3.723035 5.974309 4.923678 3.781561 5.928109 5.019638 2.767058 7.329933 0.000000 2.966533 4.037855 2.709666 1.112952 2.178650 2.175159 2.934524 4.645662 3.929278 2.872280 4.679824 3.835429 2.697800 5.906763 1.767237 0.000000 2.435850 5.105536 4.765029 2.186969 1.105122 2.798368 2.918971 5.086299 3.247820 3.888507 4.382832 4.874952 4.160565 6.448461 3.108357 2.548974 0.000000 2.376078 4.966407 4.948339 2.189294 1.108311 2.783759 3.740195 6.351261 4.425205 4.631059 5.722865 5.881906 4.195343 7.800845 2.563694 3.113548 1.778922 0.000000 4.471182 2.754728 3.054648 2.193036 2.741446 1.113335 4.839011 6.529089 5.382688 5.236011 6.209793 6.082350 2.133458 7.701384 3.108691 2.578466 2.561137 3.076254 0.000000 4.462069 2.458656 3.257850 2.195395 2.797535 1.112823 5.375094 7.535633 6.180177 5.780291 7.220179 6.880222 2.149870 8.837278 2.539979 3.109115 3.185461 2.604366 1.765895 0.000000 2.881960 8.015832 7.126046 4.661136 3.573953 5.729533 2.165803 3.417029 1.090757 3.421553 2.159674 3.893965 6.880157 4.676139 5.304716 4.472114 3.111353 4.243487 5.491441 6.239619 0.000000 2.878281 6.482754 4.719467 3.345086 3.705203 4.761812 2.167731 3.418935 3.422016 1.091431 3.895842 2.159343 5.118261 4.666189 3.233735 2.685487 4.219018 4.616508 5.231756 5.514875 4.324119 0.000000 4.887678 9.271253 8.018990 6.207751 5.549207 7.217332 3.397877 2.165101 2.155002 3.892328 1.087914 3.417438 8.059615 2.732656 6.889298 5.607136 5.002829 6.431207 6.865461 7.977056 2.481061 4.983746 0.000000 4.885715 7.985244 5.986413 5.293065 5.634761 6.477233 3.398638 2.165497 3.891560 2.155064 3.416527 1.088337 6.621882 2.712736 5.459698 4.320769 5.756505 6.683307 6.659968 7.425134 4.982299 2.482520 4.317927 0.000000 6.531741 9.274008 7.471900 6.892098 7.017258 7.802095 4.792685 2.153777 4.463896 4.131306 3.272784 2.804089 8.011230 1.099837 7.409015 5.877620 6.706031 8.107733 7.600743 8.825630 5.374097 4.879011 3.535717 2.723105 0.000000 6.556015 10.175388 8.570279 7.452088 7.210585 8.431159 4.823157 2.170966 4.039644 4.599253 2.645468 3.440151 8.917372 1.097729 8.045181 6.580067 6.770329 8.227827 8.131184 9.362491 4.723788 5.560263 2.398871 3.785192 1.766513 0.000000 6.505916 10.317370 8.472143 7.489000 7.420158 8.635262 4.788210 2.150548 4.428584 4.159011 3.227139 2.847459 8.984089 1.100213 7.857340 6.569091 7.235747 8.452853 8.556934 9.574922 5.322183 4.921549 3.462423 2.806028 1.769480 1.766712 0.000000 7.188962 0.993443 2.363137 4.452831 5.730043 3.246374 7.587269 9.005510 8.464980 7.427208 9.132291 8.179992 1.989662 10.001023 4.558622 4.668004 6.001324 5.900602 3.642138 3.425414 8.822020 6.963236 9.930637 8.325930 9.617852 10.651262 10.723322 0.000000 0.9524558 0.2662530 0.2264990 -9.92236 -9.91969 -9.91583 -9.90631 -9.90559 -9.90326 -9.90256 -9.90223 -9.89036 -7.67080 -5.69419 -5.68860 -5.67915 -1.03541 -0.94656 -0.79650 -0.75676 -0.72727 -0.69106 -0.68338 -0.64336 -0.60213 -0.56079 -0.55544 -0.52972 -0.51748 -0.45865 -0.44856 -0.43744 -0.42315 -0.41282 -0.40952 -0.40075 -0.38122 -0.38034 -0.37454 -0.36114 -0.35256 -0.34227 -0.33488 -0.32821 -0.32528 -0.30444 -0.30324 -0.29791 -0.27839 -0.27028 -0.23713 -0.23200 -0.21625 -0.18655 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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|V|V|V|V -88.06631 -18.80280 -18.76757 -10.03721 -9.92300 -9.92236 -9.91969 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0.09571 -0.41814 -0.05569 -0.22078 -0.38148 0.08797 0.18123 0.29306 -0.01125 0.00231 -0.01141 -0.03937 -0.00414 0.01265 -0.02784 -0.04067 0.00344 0.02781 -0.03931 0.03473 0.01089 0.00331 0.00071 -0.00532 0.00522 -0.00809 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|27 H 1S|2S|28 H 1S|2S 0.74099 1.22743 0.97687 1.00816 1.06421 0.86013 1.79158 1.79847 1.80825 0.21173 0.21117 0.20937 0.61717 0.69823 0.82664 0.32421 0.56256 0.82208 1.13232 0.85943 0.95106 0.87543 1.04955 1.18422 1.23107 0.25721 0.41484 0.46734 1.13245 0.85923 0.97509 0.82744 1.26980 1.09217 1.04999 0.41902 0.29626 0.28196 1.17428 0.81426 0.72395 0.59627 0.86513 0.90587 0.89568 0.08475 0.10412 0.12971 1.17429 0.81416 0.71601 0.78728 0.84653 0.91419 0.90484 0.16262 0.21991 0.20143 1.17421 0.81419 0.72536 0.63830 0.90604 0.88816 0.90270 0.11956 0.15177 0.16092 1.17432 0.81401 0.74268 0.59340 0.85730 0.85196 0.91908 0.14391 0.06080 0.08092 1.17440 0.81404 0.76171 0.35913 0.83759 0.85715 0.89333 0.01402 -0.02213 -0.16349 1.17440 0.81400 0.75743 0.50085 0.83939 0.87852 0.90055 0.06028 0.16058 0.13807 1.17440 0.81399 0.75783 0.50548 0.85319 0.85795 0.90728 0.14261 0.03415 0.18423 1.17438 0.81403 0.75392 0.52856 0.85673 0.86568 0.90405 0.20967 0.12984 0.18617 1.17436 0.81403 0.75255 0.53510 0.84900 0.87862 0.90239 0.11726 0.19801 0.14041 1.17463 0.81392 0.81179 0.21146 0.79919 0.84812 0.80859 0.07141 0.14556 0.14332 1.17416 0.81430 0.72447 0.72416 0.90814 0.90602 0.93644 0.19140 0.18476 0.25570 0.50835 0.26610 0.50804 0.24302 0.50929 0.23242 0.50871 0.23301 0.50324 0.25075 0.50380 0.24648 0.51633 0.22737 0.51568 0.22191 0.51992 0.23976 0.51912 0.24038 0.51026 0.25717 0.51374 0.25983 0.50982 0.25577 0.47308 0.15348 0.3339 1.3498 -1.6197 2.1347 -77.4427 -94.4382 -88.0934 -5.9180 1.4591 1.5614 9.2154 -7.7801 -1.4353 -5.9180 1.4591 1.5614 32.2103 68.8843 -2.8063 12.6882 59.5838 8.2854 -11.8316 12.2307 -5.5272 -4.4673 -4172.8845 -1241.9583 -410.2159 221.9256 44.8317 40.3297 -69.2068 -149.6123 -67.9930 -848.8684 -809.0014 -277.0790 8.0016 -63.6836 7.3575 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 0 0 196.18149999999991 AuxInfo=1/0/N:14,4,6,11,12,9,10,5,8,7,13,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28SOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1;;s7;s7;s8s9;s8s10;s2s3s6;s8;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.633768 0.000000 5.615019 2.322172 0.000000 2.876260 3.783835 2.904993 0.000000 1.905860 4.946403 4.424866 1.535348 0.000000 4.271629 2.406202 2.483099 1.543011 2.540263 0.000000 1.848261 6.936456 5.747511 3.410944 2.868305 4.748221 0.000000 4.702889 8.290372 7.028782 5.532466 5.384613 6.569944 2.854927 0.000000 2.836899 7.536516 6.645475 4.305589 3.551232 5.396197 1.413850 2.467017 0.000000 2.836952 7.051440 5.482333 3.763163 3.763106 5.122703 1.415527 2.467309 2.444978 0.000000 4.156161 8.178120 7.221346 5.278005 4.779239 6.264035 2.449246 1.418622 1.413984 2.819873 0.000000 4.154451 7.741648 6.178385 4.851027 4.939719 6.035873 2.448731 1.420120 2.819062 1.412211 2.434620 0.000000 5.423151 1.406376 1.249444 2.547853 3.901258 1.516873 5.704021 7.173312 6.447158 5.738999 7.128931 6.504139 0.000000 6.221801 9.296636 8.049372 6.883193 6.835360 7.799919 4.373949 1.519050 3.863106 3.858234 2.560134 2.554380 8.259819 0.000000 3.052778 4.083770 2.845377 1.105019 2.174826 2.182429 3.862596 6.107798 4.979700 4.020845 5.983466 5.218589 2.788908 7.474760 0.000000 3.041569 4.089846 2.836928 1.105182 2.174044 2.178274 2.950280 4.649910 3.846751 3.003064 4.595208 3.923806 2.787230 5.929858 1.770047 0.000000 2.467012 5.104865 4.883704 2.200440 1.104353 2.801499 2.915414 5.093023 3.143432 3.972757 4.297457 4.936450 4.221836 6.474173 3.107020 2.560448 0.000000 2.423312 5.144924 4.898693 2.201518 1.105173 2.846430 3.799152 6.429027 4.439674 4.746960 5.742809 5.983640 4.252275 7.894769 2.530229 3.106126 1.793694 0.000000 4.589101 2.625964 3.168604 2.201669 2.800354 1.107906 4.807258 6.348549 5.169925 5.297211 5.929214 6.045567 2.132940 7.495049 3.110801 2.553006 2.606742 3.211940 0.000000 4.600564 2.609494 3.179305 2.204265 2.801123 1.107799 5.418540 7.484750 6.061149 5.938844 7.060472 6.960325 2.133128 8.770288 2.565071 3.109675 3.141657 2.658250 1.765456 0.000000 2.957465 7.754254 7.139077 4.581370 3.519288 5.543577 2.174908 3.458224 1.095530 3.436573 2.182920 3.914446 6.765364 4.741576 5.312769 4.353571 2.936402 4.220318 5.232960 6.053600 0.000000 2.954592 6.879185 5.074740 3.620560 3.879308 5.045467 2.174625 3.459299 3.435028 1.094971 3.914839 2.182593 5.500774 4.735896 3.578793 2.931698 4.358780 4.767312 5.437548 5.818982 4.337562 0.000000 5.010189 8.824264 8.066110 6.120388 5.519650 6.969553 3.438629 2.178710 2.173408 3.916560 1.096725 3.431568 7.879408 2.767387 6.907136 5.487746 4.875053 6.424323 6.496336 7.732019 2.505687 5.011514 0.000000 5.008345 8.086397 6.330286 5.450987 5.764560 6.596738 3.438511 2.180378 3.916085 2.171588 3.431675 1.097056 6.842981 2.757464 5.692018 4.458886 5.853842 6.803830 6.680567 7.564847 5.011444 2.505685 4.342719 0.000000 6.710265 8.967077 7.699210 6.933207 7.113265 7.721646 4.887190 2.180225 4.533449 4.197781 3.320277 2.851335 7.990224 1.105947 7.521184 5.904228 6.773072 8.206360 7.409124 8.754164 5.450692 4.949276 3.581025 2.765254 0.000000 6.710964 9.746981 8.714671 7.426774 7.240099 8.246375 4.891721 2.181123 4.079387 4.647199 2.668038 3.473223 8.798199 1.103392 8.122096 6.532458 6.728286 8.268798 7.812449 9.183702 4.766728 5.614670 2.414526 3.827049 1.785635 0.000000 6.690122 10.171628 8.766095 7.598686 7.534702 8.629410 4.879486 2.178471 4.488009 4.230063 3.266548 2.902443 9.069166 1.106466 8.081257 6.649116 7.270706 8.572832 8.412729 9.587887 5.380708 5.001088 3.493898 2.865472 1.778657 1.784292 0.000000 7.387343 0.995889 2.394117 4.511284 5.793033 3.273818 7.607783 8.793610 8.258271 7.567915 8.814150 8.180366 1.971281 9.716044 4.686390 4.691941 5.997898 6.032163 3.539065 3.527530 8.559633 7.322111 9.484651 8.405618 9.290719 10.214205 10.565695 0.000000 0.8407350 0.2648506 0.2250090 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6033 LenP2D= 19518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.03D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -974.923045665908 -974.954001721498 -0.030956055590 -975.160356716803 -0.206354995306 -974.955854315171 0.204502401633 -975.229906579156 -0.274052263985 -975.245475970109 -0.015569390954 -975.246042758393 -0.000566788283 -975.246106658203 -0.000063899810 -975.246108372599 -0.000001714396 -975.246088115921 0.000020256678 -975.246088471175 -0.000000355254 -975.246088458337 0.000000012838 -975.246088589265 -0.000000130928 -975.246088602171 -0.000000012905 -975.246088602753 -0.000000000582 -975.246088602864 -0.000000000111 -975.246088602864 0.000000000000 -975.246088602895 -0.000000000031 -975.246088603 18 9.721010278388e+02 -4.154528724577e+03 1.276066818597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31377622e-01 5.31064856e-01 -6.37227952e-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 27 28 16 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000043673 -0.047167283 0.012696516 0.028151912 -0.005883834 -0.012596436 -0.040730636 0.036746029 0.044595573 0.003199105 0.008909559 0.003429936 0.014422881 0.003999607 -0.009158997 -0.005379609 -0.008613181 -0.005226307 -0.002445606 0.006677477 -0.001700676 -0.004296886 0.004696399 -0.001716612 -0.003739219 -0.001375591 -0.009329355 0.000682212 0.006131271 0.009423558 -0.001993499 0.000831915 -0.003205816 -0.000901946 0.002372601 0.002536288 0.031669618 -0.024646055 -0.032979965 -0.008785959 0.009214181 -0.000746880 -0.000542501 -0.001220963 -0.003639945 0.001955149 -0.003693433 -0.002221420 -0.000998796 0.001036377 0.000235539 -0.001121550 0.001128404 0.001649533 -0.000072691 0.001166059 0.003202202 -0.001200205 0.005383290 0.002258046 0.001497827 -0.003227900 -0.000769006 0.001842910 -0.002066700 0.001072922 -0.003619208 0.001175490 -0.004120911 -0.000956635 0.004008010 0.003741866 0.001409436 0.003888127 0.001360095 -0.001074026 -0.001282911 -0.003825270 -0.002940651 0.000560588 0.003362561 -0.003987752 0.001252466 0.001672958 0.047167283 0.012139150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.260200838892 -975.260509156374 -0.000308317482 -975.260510965411 -0.000001809037 -975.260510925821 0.000000039590 -975.260552946475 -0.000042020655 -975.260553098647 -0.000000152172 -975.260553016891 0.000000081756 -975.260553254188 -0.000000237297 -975.260553270093 -0.000000015905 -975.260553270641 -0.000000000548 -975.260553270731 -0.000000000090 -975.260553270734 -0.000000000003 -975.260553271 12 9.712704740835e+02 -4.121012138470e+03 1.259794644687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 V V V V -88.074520 -18.813299 -18.771882 -10.042763 -9.932416 -9.927644 -9.924213 -9.921588 -9.911348 -9.910316 -9.908644 -9.907482 -9.904466 -9.896134 -7.675436 -5.698909 -5.694214 -5.684041 -1.019569 -0.940051 -0.785877 -0.745952 -0.718297 -0.684072 -0.678261 -0.638455 -0.601640 -0.558635 -0.551538 -0.527509 -0.515559 -0.452929 -0.444648 -0.437489 -0.418125 -0.414814 -0.405402 -0.399256 -0.377490 -0.376324 -0.371360 -0.357679 -0.350496 -0.343896 -0.339228 -0.327219 -0.321169 -0.304830 -0.301841 -0.298762 -0.279806 -0.273260 -0.237742 -0.229921 -0.218812 -0.190279 -0.054949 -0.047645 -0.041575 0.018991 0.026620 0.038431 0.082920 0.089228 0.091930 0.105864 0.110224 0.121448 0.134543 0.142434 0.144062 0.150334 0.151042 0.161703 0.163959 0.172294 0.177476 0.187350 0.195287 0.196215 0.205311 0.218697 0.227419 0.235943 0.245858 0.259534 0.262009 0.269668 0.276957 0.282029 0.312076 0.316291 0.327073 0.331498 0.344214 0.351160 0.354423 0.369202 0.374292 0.379233 0.385008 0.393138 0.407554 0.411298 0.413039 0.422051 0.431129 0.437068 0.445636 0.461770 0.464595 0.487406 0.496643 0.510044 0.513193 0.545461 0.571846 0.608104 0.611443 0.621966 0.633003 0.638263 0.652692 0.674738 0.698372 0.726114 0.739734 0.778227 0.783359 0.801501 0.822584 0.848418 0.866570 0.888791 0.898257 0.934338 0.944052 0.960550 0.977014 0.991455 1.016043 1.034475 1.045907 1.061101 1.073615 1.080522 1.092234 1.121288 1.158053 1.176149 1.205261 1.242962 1.271305 1.337665 1.410925 1.467747 1.559055 1.669696 5.162310 5.184043 5.235130 7.487197 22.301275 22.374992 22.519670 22.529076 22.568190 22.604439 22.624292 22.652040 22.663883 22.686155 22.779139 41.447537 41.517297 191.739531 121.096160 29.116236 29.117203 15.958046 15.956246 15.957695 15.956015 15.956792 15.955065 15.955009 15.955160 15.955036 15.957785 15.956103 18.392951 17.453071 17.460368 17.473536 2.511354 2.858234 1.505851 1.478936 1.627825 1.605766 1.606264 1.637970 1.766446 1.799873 1.456612 1.555421 1.439562 1.395601 1.156645 1.337554 1.267880 2.195782 1.365035 1.260215 1.017139 1.142709 1.318301 1.571252 1.603665 1.242305 1.712545 1.510284 1.174629 1.266728 1.345262 1.382021 2.392252 1.716106 2.425347 1.135161 1.323237 1.898993 2.266574 1.456021 1.397728 1.970479 2.094491 1.594166 1.196306 1.132232 1.415874 1.167188 1.166514 1.227816 1.135033 1.839306 1.780558 1.408498 1.346241 1.316878 1.407059 1.294439 0.962364 1.321673 0.929818 1.292280 1.374633 1.190727 1.554707 1.379575 1.445152 1.199721 1.179345 1.112815 1.463227 1.253657 1.672318 1.505699 1.853870 1.393539 1.695583 1.283240 1.612742 1.775885 1.659420 2.041476 2.133975 1.476676 1.736697 1.674538 2.305891 2.177138 2.140363 1.996439 2.399601 1.585879 1.797250 3.209918 1.915465 2.293956 1.947870 2.085593 2.538608 2.247042 2.463466 3.435591 2.754534 2.742733 2.416013 2.114198 2.384623 2.365682 2.523460 2.696432 2.724271 2.586146 2.627192 2.540158 2.698357 3.117216 3.044499 2.973420 2.989933 3.044849 2.935073 3.210388 2.880546 3.056082 3.096902 2.531919 2.623588 2.588977 2.721248 2.594494 2.600373 2.654374 2.725729 2.755455 2.548613 2.701693 2.861487 2.960356 4.798224 5.173437 13.890890 13.836705 13.879326 29.767785 57.407820 57.405195 57.408781 57.409873 57.407986 57.399395 57.396221 57.380704 57.380076 57.394677 57.382141 105.854826 105.843257 495.277630 9.712704740835D+02 PT1877.800S 2018-03-21T02:42:44.000+01:00 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 27 28 S O O C C C C C C C C C C C H H H H H H H H H H H H H H 0.240765 -0.422468 -0.203413 -0.294017 -0.741247 -0.481225 -0.238372 0.474273 -0.224074 -0.231116 -0.423026 -0.361723 0.172018 -0.819540 0.225546 0.248939 0.258288 0.258283 0.246010 0.249718 0.256308 0.262413 0.240314 0.240497 0.232571 0.226434 0.234410 0.373435 0.00000 -9.92764 -9.92421 -9.92159 -9.91135 -9.91032 -9.90864 -9.90748 -9.90447 -9.89613 -7.67544 -5.69891 -5.69421 -5.68404 -1.01957 -0.94005 -0.78588 -0.74595 -0.71830 -0.68407 -0.67826 -0.63846 -0.60164 -0.55864 -0.55154 -0.52751 -0.51556 -0.45293 -0.44465 -0.43749 -0.41812 -0.41481 -0.40540 -0.39926 -0.37749 -0.37632 -0.37136 -0.35768 -0.35050 -0.34390 -0.33923 -0.32722 -0.32117 -0.30483 -0.30184 -0.29876 -0.27981 -0.27326 -0.23774 -0.22992 -0.21881 -0.19028 -0.05495 -0.04764 -0.04157 0.01899 0.02662 0.03843 0.08292 0.08923 0.09193 0.10586 0.11022 0.12145 0.13454 0.14243 0.14406 0.15033 0.15104 0.16170 0.16396 0.17229 0.17748 0.18735 0.19529 0.19622 0.20531 0.21870 0.22742 0.23594 0.24586 0.25953 0.26201 0.26967 0.27696 0.28203 0.31208 0.31629 0.32707 0.33150 0.34421 0.35116 0.35442 0.36920 0.37429 0.37923 0.38501 0.39314 0.40755 0.41130 0.41304 0.42205 0.43113 0.43707 0.44564 0.46177 0.46460 0.48741 0.49664 0.51004 0.51319 0.54546 0.57185 0.60810 0.61144 0.62197 0.63300 0.63826 0.65269 0.67474 0.69837 0.72611 0.73973 0.77823 0.78336 0.80150 0.82258 0.84842 0.86657 0.88879 0.89826 0.93434 0.94405 0.96055 0.97701 0.99145 1.01604 1.03448 1.04591 1.06110 1.07361 1.08052 1.09223 1.12129 1.15805 1.17615 1.20526 1.24296 1.27130 1.33766 1.41092 1.46775 1.55905 1.66970 5.16231 5.18404 5.23513 7.48720 22.30128 22.37499 22.51967 22.52908 22.56819 22.60444 22.62429 22.65204 22.66388 22.68615 22.77914 41.44754 41.51730 191.73953 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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|V|V|V|V -88.07452 -18.81330 -18.77188 -10.04276 -9.93242 -9.92764 -9.92421 -9.92159 -9.91135 -9.91032 -9.90864 -9.90748 -9.90447 -9.89613 -7.67544 -5.69891 -5.69421 -5.68404 -1.01957 -0.94005 -0.78588 -0.74595 -0.71830 -0.68407 -0.67826 -0.63846 -0.60164 -0.55864 -0.55154 -0.52751 -0.51556 -0.45293 -0.44465 -0.43749 -0.41812 -0.41481 -0.40540 -0.39926 -0.37749 -0.37632 -0.37136 -0.35768 -0.35050 -0.34390 -0.33923 -0.32722 -0.32117 -0.30483 -0.30184 -0.29876 -0.27981 -0.27326 -0.23774 -0.22992 -0.21881 -0.19028 -0.05495 -0.04764 -0.04157 0.01899 0.02662 0.03843 0.08292 0.08923 0.09193 0.10586 0.11022 0.12145 0.13454 0.14243 0.14406 0.15033 0.15104 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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 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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|27 H 1S|2S|28 H 1S|2S 0.74105 1.22734 0.97799 1.00774 1.07171 0.87394 1.79023 1.79636 1.80860 0.21232 0.21174 0.20961 0.59325 0.66656 0.82656 0.36427 0.57608 0.85675 1.13238 0.85936 0.95496 0.89079 1.08989 1.14855 1.20286 0.32402 0.37873 0.43634 1.13255 0.85915 0.97855 0.85247 1.19760 1.13121 1.04457 0.41890 0.37461 0.23906 1.17428 0.81427 0.72515 0.59719 0.86909 0.89708 0.89854 0.08663 0.09926 0.12422 1.17438 0.81416 0.71588 0.79628 0.82439 0.90397 0.89303 0.17933 0.20055 0.20598 1.17424 0.81420 0.72693 0.63657 0.89653 0.88689 0.90504 0.12385 0.14592 0.16022 1.17444 0.81404 0.74002 0.62102 0.82552 0.82189 0.91583 0.16067 0.09074 0.04557 1.17444 0.81407 0.76000 0.38819 0.81444 0.84958 0.90070 0.05935 -0.01745 -0.18991 1.17443 0.81405 0.75678 0.51615 0.81795 0.87341 0.91043 0.09982 0.13249 0.12076 1.17443 0.81404 0.75732 0.52390 0.82911 0.85191 0.92013 0.14680 0.03975 0.17935 1.17441 0.81406 0.75341 0.54187 0.83284 0.86045 0.91404 0.21123 0.12971 0.17444 1.17440 0.81406 0.75227 0.54666 0.82831 0.87124 0.91113 0.15006 0.18101 0.11969 1.17473 0.81395 0.81200 0.24200 0.77091 0.80832 0.82948 0.10849 0.15572 0.10494 1.17419 0.81433 0.72351 0.73103 0.90329 0.89477 0.93339 0.19497 0.18017 0.25415 0.50979 0.25970 0.51060 0.24631 0.51012 0.23401 0.51015 0.23862 0.50526 0.24440 0.50548 0.24551 0.51405 0.23578 0.51353 0.22992 0.51603 0.25174 0.51527 0.25178 0.50777 0.26090 0.51118 0.26451 0.50720 0.25850 0.47319 0.15023 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 27 28 S O O C C C C C C C C C C C H H H H H H H H H H H H H H 0.187902 -0.417881 -0.228668 -0.285712 -0.707958 -0.470381 -0.209735 0.446579 -0.216261 -0.236739 -0.406455 -0.348838 0.179459 -0.803789 0.230509 0.243093 0.255871 0.251234 0.250345 0.249010 0.250167 0.256552 0.232226 0.232943 0.231332 0.224314 0.234305 0.376575 0.00000 1.10042669e-01 6.81961578e-01 -7.80070393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2797 1.7334 -1.9827 2.6484 -79.0076 -92.1796 -90.8898 -6.6330 -0.7187 1.4428 8.3514 -4.8206 -3.5308 -6.6330 -0.7187 1.4428 36.5376 87.4222 -12.3625 22.1774 61.4226 -0.5781 -26.8244 13.1082 -5.3723 -3.4123 -4153.6143 -1352.6150 -463.3503 164.2635 4.7193 58.4763 -24.8091 -138.0799 -35.5438 -825.0396 -872.9803 -311.1957 9.2571 -49.3589 -14.8329 0 -975.2605533 9.188E-9 2.754E-5 6.2090349,-3.5839823,-2.6250525,-4.9314947,-0.5343349,1.0726547 C01 [X(C11H14O2S1)] 0.1100427 0.6819616 -0.7800704 @ -0.000012744 -0.000042707 -0.000023055 -0.000063192 0.000002230 0.000076300 -0.000008417 -0.000016336 -0.000024240 -0.000051735 -0.000034635 -0.000027102 0.000052290 0.000036058 0.000007069 0.000074588 0.000070999 0.000046758 -0.000025364 0.000075718 0.000044760 0.000017853 -0.000031994 -0.000006755 0.000022690 -0.000061725 -0.000025117 0.000044450 -0.000051534 -0.000018637 -0.000030825 0.000011039 -0.000018687 -0.000021357 0.000036083 0.000005299 0.000040183 0.000022361 -0.000012366 0.000013981 -0.000019436 0.000008918 0.000006344 0.000004018 0.000012837 0.000011552 0.000004655 0.000007265 -0.000003412 -0.000000023 -0.000005895 0.000006743 0.000012949 -0.000004902 -0.000005087 -0.000000984 -0.000009254 -0.000014705 0.000006044 -0.000008614 0.000012480 0.000005283 0.000002381 -0.000018784 -0.000006378 0.000000827 0.000001441 0.000001276 -0.000000493 -0.000009234 -0.000009421 -0.000006826 -0.000012745 -0.000006801 0.000003834 -0.000006769 0.000002247 -0.000004776 -0.000016799 -0.000017155 -0.000007251 -0.000003426 0.000008171 -0.000012280 196.18149999999991 AuxInfo=1/0/N:14,4,6,11,12,9,10,5,8,7,13,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28SOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1;;s7;s7;s8s9;s8s10;s2s3s6;s8;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000276889 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.18149999999991 0 1 AuxInfo=1/0/N:14,4,6,11,12,9,10,5,8,7,13,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28SOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1;;s7;s7;s8s9;s8s10;s2s3s6;s8;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25027.inp" -scrdir="/scratch/" chk=000276889-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 000276889 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 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 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 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 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| 0.000258 0.000070 0.089503 0.032413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.249307e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 914.6864705693 176 404 176 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 28 28 28 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 0 0 196.18149999999991 AuxInfo=1/0/N:14,4,6,11,12,9,10,5,8,7,13,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28SOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1;;s7;s7;s8s9;s8s10;s2s3s6;s8;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.633768 0.000000 5.615018 2.322173 0.000000 2.876261 3.783835 2.904992 0.000000 1.905860 4.946403 4.424865 1.535349 0.000000 4.271629 2.406202 2.483099 1.543011 2.540263 0.000000 1.848261 6.936456 5.747510 3.410944 2.868304 4.748221 0.000000 4.702889 8.290372 7.028782 5.532466 5.384612 6.569944 2.854927 0.000000 2.836899 7.536516 6.645475 4.305590 3.551232 5.396197 1.413851 2.467017 0.000000 2.836951 7.051441 5.482333 3.763163 3.763106 5.122704 1.415527 2.467309 2.444978 0.000000 4.156161 8.178120 7.221346 5.278006 4.779238 6.264035 2.449247 1.418621 1.413984 2.819873 0.000000 4.154451 7.741648 6.178384 4.851027 4.939719 6.035873 2.448732 1.420120 2.819063 1.412211 2.434620 0.000000 5.423151 1.406376 1.249444 2.547852 3.901258 1.516873 5.704021 7.173311 6.447158 5.738999 7.128931 6.504139 0.000000 6.221801 9.296636 8.049372 6.883193 6.835359 7.799919 4.373949 1.519050 3.863105 3.858234 2.560133 2.554380 8.259819 0.000000 3.052778 4.083770 2.845377 1.105019 2.174826 2.182430 3.862596 6.107798 4.979701 4.020845 5.983466 5.218589 2.788908 7.474760 0.000000 3.041569 4.089846 2.836927 1.105182 2.174044 2.178274 2.950280 4.649909 3.846752 3.003064 4.595208 3.923805 2.787230 5.929858 1.770048 0.000000 2.467012 5.104865 4.883703 2.200440 1.104353 2.801499 2.915413 5.093022 3.143431 3.972757 4.297456 4.936449 4.221835 6.474172 3.107021 2.560448 0.000000 2.423313 5.144924 4.898693 2.201519 1.105174 2.846430 3.799152 6.429027 4.439674 4.746961 5.742809 5.983640 4.252275 7.894770 2.530229 3.106127 1.793695 0.000000 4.589100 2.625965 3.168604 2.201669 2.800353 1.107905 4.807257 6.348548 5.169925 5.297211 5.929214 6.045566 2.132939 7.495049 3.110801 2.553006 2.606741 3.211940 0.000000 4.600564 2.609494 3.179305 2.204265 2.801124 1.107798 5.418540 7.484749 6.061149 5.938844 7.060471 6.960324 2.133127 8.770288 2.565071 3.109675 3.141657 2.658249 1.765456 0.000000 2.957464 7.754254 7.139077 4.581371 3.519287 5.543576 2.174909 3.458225 1.095531 3.436573 2.182921 3.914447 6.765363 4.741576 5.312769 4.353572 2.936401 4.220318 5.232959 6.053600 0.000000 2.954591 6.879185 5.074739 3.620560 3.879307 5.045467 2.174625 3.459299 3.435028 1.094971 3.914838 2.182592 5.500774 4.735895 3.578793 2.931698 4.358780 4.767312 5.437547 5.818982 4.337562 0.000000 5.010189 8.824265 8.066110 6.120389 5.519650 6.969553 3.438630 2.178711 2.173408 3.916559 1.096725 3.431569 7.879408 2.767387 6.907137 5.487746 4.875052 6.424324 6.496336 7.732019 2.505688 5.011514 0.000000 5.008345 8.086397 6.330285 5.450987 5.764559 6.596738 3.438512 2.180379 3.916085 2.171588 3.431675 1.097056 6.842980 2.757464 5.692018 4.458886 5.853842 6.803830 6.680566 7.564847 5.011445 2.505684 4.342720 0.000000 6.710265 8.967077 7.699210 6.933207 7.113264 7.721646 4.887190 2.180225 4.533448 4.197780 3.320277 2.851335 7.990224 1.105947 7.521184 5.904228 6.773071 8.206360 7.409123 8.754164 5.450692 4.949275 3.581025 2.765254 0.000000 6.710963 9.746981 8.714671 7.426774 7.240099 8.246374 4.891721 2.181122 4.079386 4.647198 2.668038 3.473223 8.798199 1.103392 8.122096 6.532457 6.728285 8.268799 7.812449 9.183701 4.766729 5.614669 2.414526 3.827050 1.785635 0.000000 6.690122 10.171628 8.766095 7.598686 7.534701 8.629410 4.879486 2.178471 4.488009 4.230062 3.266548 2.902444 9.069165 1.106466 8.081257 6.649116 7.270706 8.572833 8.412728 9.587887 5.380709 5.001088 3.493898 2.865473 1.778657 1.784292 0.000000 7.387343 0.995889 2.394117 4.511283 5.793034 3.273819 7.607783 8.793610 8.258271 7.567916 8.814150 8.180366 1.971282 9.716044 4.686390 4.691942 5.997898 6.032163 3.539066 3.527530 8.559633 7.322111 9.484651 8.405618 9.290719 10.214205 10.565695 0.000000 C11H14O2S 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 0 0 196.18149999999991 AuxInfo=1/0/N:14,4,6,11,12,9,10,5,8,7,13,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:28SOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s1;;s7;s7;s8s9;s8s10;s2s3s6;s8;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8407351 0.2648506 0.2250090 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= 6786 NPrTT= 33746 LenC2= 6033 LenP2D= 19518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.03D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -974.939471436666 -974.926329694014 0.013141742653 -975.144038417434 -0.217708723420 -974.757386355431 0.386652062003 -975.222068418958 -0.464682063527 -975.258090248866 -0.036021829909 -975.260229537021 -0.002139288155 -975.260277321277 -0.000047784256 -975.260282378190 -0.000005056912 -975.260284304010 -0.000001925820 -975.260476529705 -0.000192225695 -975.260476816374 -0.000000286669 -975.260476744125 0.000000072250 -975.260476837676 -0.000000093551 -975.260476842990 -0.000000005315 -975.260476843468 -0.000000000478 -975.260476843504 -0.000000000035 -975.260476843505 -0.000000000002 -975.260476844 18 9.712707916613e+02 -4.121012840257e+03 1.259795101183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094538. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 2.04D+02 7.52D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 6.48D+01 2.10D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 3.12D-01 5.00D-02. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 1.32D-04 1.05D-03. 56 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 1.80D-08 1.07D-05. 6 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 1.37D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 4.32D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 400 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.545 -25.897 136.835 -3.443 -9.482 120.333 243.829 -57.599 241.936 -6.190 -29.757 251.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1137.300S 2018-03-21T02:47:36.000+01:00 -88.07450 -18.81330 -18.77188 -10.04276 -9.93240 -9.92763 -9.92420 -9.92159 -9.91134 -9.91031 -9.90864 -9.90748 -9.90446 -9.89613 -7.67542 -5.69889 -5.69420 -5.68402 -1.01957 -0.94005 -0.78588 -0.74594 -0.71829 -0.68407 -0.67826 -0.63845 -0.60163 -0.55863 -0.55154 -0.52751 -0.51556 -0.45293 -0.44465 -0.43749 -0.41812 -0.41481 -0.40540 -0.39926 -0.37749 -0.37632 -0.37136 -0.35767 -0.35049 -0.34389 -0.33923 -0.32722 -0.32116 -0.30483 -0.30184 -0.29876 -0.27981 -0.27325 -0.23774 -0.22992 -0.21881 -0.19026 -0.05495 -0.04764 -0.04157 0.01901 0.02663 0.03843 0.08292 0.08923 0.09193 0.10586 0.11022 0.12145 0.13454 0.14244 0.14406 0.15033 0.15104 0.16171 0.16397 0.17230 0.17747 0.18735 0.19528 0.19622 0.20532 0.21870 0.22742 0.23594 0.24586 0.25953 0.26201 0.26967 0.27697 0.28205 0.31208 0.31628 0.32708 0.33149 0.34421 0.35115 0.35443 0.36921 0.37429 0.37925 0.38501 0.39313 0.40755 0.41131 0.41302 0.42210 0.43110 0.43710 0.44565 0.46178 0.46461 0.48741 0.49664 0.51005 0.51323 0.54548 0.57188 0.60811 0.61145 0.62197 0.63302 0.63826 0.65271 0.67471 0.69837 0.72612 0.73974 0.77825 0.78340 0.80149 0.82264 0.84843 0.86657 0.88880 0.89827 0.93435 0.94407 0.96056 0.97702 0.99147 1.01606 1.03447 1.04592 1.06110 1.07361 1.08051 1.09223 1.12129 1.15805 1.17615 1.20527 1.24295 1.27131 1.33765 1.41091 1.46774 1.55904 1.66968 5.16232 5.18407 5.23514 7.48721 22.30128 22.37500 22.51968 22.52908 22.56819 22.60444 22.62430 22.65204 22.66389 22.68615 22.77914 41.44754 41.51730 191.73955 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 27 28 S O O C C C C C C C C C C C H H H H H H H H H H H H H H 0.187862 -0.417898 -0.228693 -0.285757 -0.707799 -0.470312 -0.209375 0.446625 -0.216331 -0.236922 -0.406500 -0.348923 0.179473 -0.803800 0.230494 0.243058 0.255826 0.251186 0.250307 0.248973 0.250186 0.256573 0.232249 0.232957 0.231332 0.224318 0.234307 0.376584 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 C C C C C C C C C C C 0.187862 -0.041314 -0.228693 0.187795 -0.200788 0.028968 -0.209375 0.446625 0.033855 0.019651 -0.174251 -0.115966 0.179473 -0.113843 0.00000 -5.48863105e-02 -6.05042378e-01 -8.46493852e-01 1.63544647e+02 -2.58965039e+01 1.36834563e+02 -3.44274160e+00 -9.48198056e+00 1.20333256e+02 -17.7413 -6.3982 -0.0015 -0.0014 0.0026 6.5847 10.3473 16.6287 19.0731 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 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|A|A|A|A|A|A 8.5191 16.5858 18.3936 26.4248 63.5524 82.3568 92.8935 109.8913 171.7712 233.2883 258.5046 276.0324 331.5861 357.6657 371.4505 407.9852 464.6985 500.7306 507.3687 576.9316 606.2539 632.3651 639.1201 671.1534 711.9670 733.5923 788.2899 819.6955 832.6853 850.6937 866.3252 957.2316 977.5762 984.5778 1004.9376 1013.0282 1035.5799 1047.7098 1062.5546 1076.8767 1077.5813 1113.0288 1132.4608 1186.1985 1218.2347 1220.3740 1251.4150 1253.2582 1283.8053 1291.6784 1311.6311 1359.6292 1365.6734 1391.5989 1397.5788 1435.5774 1440.8197 1470.5105 1473.3891 1474.1902 1479.2681 1575.0554 1605.0822 1670.6070 2978.1453 2989.7334 3006.8027 3016.4669 3035.8309 3056.9608 3066.2009 3085.8913 3091.7585 3122.2389 3124.1152 3149.7838 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9.4681 13.6613 5.4203 5.5859 5.6403 5.6758 5.9652 6.0424 6.1133 6.1656 6.2312 6.2522 6.2600 6.4054 6.4383 7.7432 0.5379 0.7879 0.6247 0.1221 0.9830 0.0875 0.1091 0.6856 0.8460 0.0501 0.8350 5.8215 0.6270 0.8261 0.1663 0.0556 52.6885 28.5315 14.3765 14.5669 1.6168 0.0138 129.7356 1.7732 1.1183 19.9168 1.7258 37.5499 17.4079 1.4317 0.7774 1.9385 0.5951 0.8974 20.0304 184.1408 15.2791 13.3459 3.2268 106.5253 8.9317 11.3258 0.6810 2.9037 7.7053 2.8318 1.4862 2.2320 0.1750 1.2003 82.5277 1.6130 31.0579 3.4768 11.3896 5.4333 26.1248 13.2282 11.8851 16.6395 37.4701 0.3885 2.8848 189.4980 34.9192 11.0817 9.9121 26.6359 3.3363 20.1106 1.0959 18.9380 33.9043 11.3511 18.3067 18.3813 1.8688 18.4996 16 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 -0.01 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 0.01 0.01 -0.01 0.00 -0.01 0.02 0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 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